From 2ccb3fea0d5ed752098d6dcecbb82270e4332723 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Sep 2023 10:20:08 -0400 Subject: [PATCH 01/75] Protect against null data set --- src/RPNcalc.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/RPNcalc.cpp b/src/RPNcalc.cpp index 64f5cabef2..6af5bf28f7 100644 --- a/src/RPNcalc.cpp +++ b/src/RPNcalc.cpp @@ -849,6 +849,11 @@ int RPNcalc::TokenLoop(DataSetList& DSL) const { // DataSet OP Value DataSet* ds1 = Dval[1].DS(); double d2 = Dval[0].Value(); + if (ds1 == 0) { + mprinterr("Error: Expected data set '%s' value, but data set is null.\n", + T->Description()); + return 1; + } if (debug_ > 0) mprintf("DEBUG: '%s' [%s] '%f' => 'TEMP:%li'\n", ds1->legend(), T->Description(), d2, T-tokens_.begin()); From a5dd7417f5d8af456ad8358f2c2cbce5ab62e4b7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Sep 2023 10:21:33 -0400 Subject: [PATCH 02/75] Add brute force trajectory refinement script --- test/Test_RefineTrajectory/RunTest.sh | 36 +++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) create mode 100755 test/Test_RefineTrajectory/RunTest.sh diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh new file mode 100755 index 0000000000..a463b58975 --- /dev/null +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -0,0 +1,36 @@ +#!/bin/bash + +. ../MasterTest.sh + +CleanFiles cpptraj.in rms.dat + +INPUT='-i cpptraj.in' + +TESTNAME='Trajectory refinement tests' + +Requires netcdf + +cat > cpptraj.in < Date: Wed, 13 Sep 2023 10:45:00 -0400 Subject: [PATCH 03/75] Add libnpy files. https://github.com/llohse/libnpy --- src/libnpy/LICENSE.sdx | 21 ++ src/libnpy/README.md | 117 ++++++++ src/libnpy/npy.hpp | 599 +++++++++++++++++++++++++++++++++++++++++ 3 files changed, 737 insertions(+) create mode 100644 src/libnpy/LICENSE.sdx create mode 100644 src/libnpy/README.md create mode 100644 src/libnpy/npy.hpp diff --git a/src/libnpy/LICENSE.sdx b/src/libnpy/LICENSE.sdx new file mode 100644 index 0000000000..c620e5f0c5 --- /dev/null +++ b/src/libnpy/LICENSE.sdx @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2021 Leon Merten Lohse + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/src/libnpy/README.md b/src/libnpy/README.md new file mode 100644 index 0000000000..ec31a167f3 --- /dev/null +++ b/src/libnpy/README.md @@ -0,0 +1,117 @@ +# libnpy + +libnpy is a simple C++ library for reading and writing of numpy's [.npy files](https://docs.scipy.org/doc/numpy/neps/npy-format.html). + +Refer to [format.py](https://github.com/numpy/numpy/blob/master/numpy/lib/format.py) for a detailed description of the .npy format. + +This libraries primary purpose is *writing* numerical data easily and efficiently into the .npy format. +It also allows *reading* .npy files, although only a very limited subset of data types are supported. + +## Features + - Writing C++ vectors (std::vector) to .npy files + - Reading (some) simple .npy files into C++ vectors + +## Supported data types and mapping + Only *scalar* *numeric* data types are supported. There is no natural way to represent more complex objects and parsing the header becomes tremendously more complex. + Supported types: + - unsigned integer + - signed integer + - floating point + - complex floating point (std::complex, ...) + +## Usage +libnpy is a header only library. You only need to download `npy.hpp` into your include path. Neither special compiler flags nor a specific build system are required. + +Optional: If you use meson, you can use the provided `meson.build` file to declare the dependency on libnpy. + +The API has changed in the last release. The old C-style API is still available, but might get removed in the future. + +### Reading data: +```c++ +#include "npy.hpp" +#include +#include + +int main() { + + const std::string path {"data.npy"}; + npy::npy_data d = npy::read_npy(path); + + std::vector data = d.data; + std::vector shape = d.shape; + bool fortran_order = d.fortran_order; +} + +``` + +### Writing data: +```c++ +#include "npy.hpp" +#include +#include + +int main() { + const std::vector data{1, 2, 3, 4, 5, 6}; + + npy::npy_data d; + d.data = data; + d.shape = {2, 3}; + d.fortran_order = false; // optional + + const std::string path{"out.npy"}; + write_npy(path, d); +} + +``` + +This will involve an additional copy of the data, which might be undesireable for larger data. The copy can be avoided by using `npy::npy_data_ptr` as follows. + +```c++ +#include "npy.hpp" +#include +#include + +int main() { + const std::vector data{1, 2, 3, 4, 5, 6}; + + npy::npy_data_ptr d; + d.data_ptr = data.data(); + d.shape = {2, 3}; + d.fortran_order = false; // optional + + const std::string path{"out.npy"}; + write_npy(path, d); +} + +``` + +See `test/` for further examples. +C++14 is required. + +## Tests +The tests can be build with `meson>=0.55` and depend on catch2. +``` +cd tests +meson setup builddir +meson test -Cbuilddir +``` + +## Known limitations +1. Only a few data types are supported. + +2. The numpy header is a literal Python dictionary and the Python syntax is very permissive. libnpy's parser was only tested with numpy's implemenation of the .npy format. + +## Contributing +Feel free to send me a pull request, open an issue, or contact me directly. + +The code is formatted with clang-format. +Please test your changes by running the tests and static analysis. +Meson automatically builds a target for clang-tidy: +``` +cd tests +meson setup builddir +ninja -C builddir clang-tidy +``` + +## License +The project is licensed under the [MIT](LICENSE) license diff --git a/src/libnpy/npy.hpp b/src/libnpy/npy.hpp new file mode 100644 index 0000000000..5f9d0fac31 --- /dev/null +++ b/src/libnpy/npy.hpp @@ -0,0 +1,599 @@ +/* + Copyright 2017-2023 Leon Merten Lohse + + Permission is hereby granted, free of charge, to any person obtaining a copy + of this software and associated documentation files (the "Software"), to deal + in the Software without restriction, including without limitation the rights + to use, copy, modify, merge, publish, distribute, sublicense, and/or sell + copies of the Software, and to permit persons to whom the Software is + furnished to do so, subject to the following conditions: + + The above copyright notice and this permission notice shall be included in + all copies or substantial portions of the Software. + + THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR + IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, + FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE + AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER + LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, + OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE + SOFTWARE. +*/ + +#ifndef NPY_HPP_ +#define NPY_HPP_ + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +namespace npy { + +/* Compile-time test for byte order. + If your compiler does not define these per default, you may want to define + one of these constants manually. + Defaults to little endian order. */ +#if defined(__BYTE_ORDER) && __BYTE_ORDER == __BIG_ENDIAN || defined(__BIG_ENDIAN__) || defined(__ARMEB__) || \ + defined(__THUMBEB__) || defined(__AARCH64EB__) || defined(_MIBSEB) || defined(__MIBSEB) || defined(__MIBSEB__) +const bool big_endian = true; +#else +const bool big_endian = false; +#endif + +const size_t magic_string_length = 6; +const std::array magic_string = {'\x93', 'N', 'U', 'M', 'P', 'Y'}; + +const char little_endian_char = '<'; +const char big_endian_char = '>'; +const char no_endian_char = '|'; + +constexpr std::array endian_chars = {little_endian_char, big_endian_char, no_endian_char}; +constexpr std::array numtype_chars = {'f', 'i', 'u', 'c'}; + +constexpr char host_endian_char = (big_endian ? big_endian_char : little_endian_char); + +/* npy array length */ +using ndarray_len_t = unsigned long int; +using shape_t = std::vector; + +using version_t = std::pair; + +struct dtype_t { + char byteorder; + char kind; + unsigned int itemsize; + + inline std::string str() const { + std::stringstream ss; + ss << byteorder << kind << itemsize; + return ss.str(); + } + + inline std::tuple tie() const { + return std::tie(byteorder, kind, itemsize); + } +}; + +struct header_t { + dtype_t dtype; + bool fortran_order; + shape_t shape; +}; + +inline void write_magic(std::ostream &ostream, version_t version) { + ostream.write(magic_string.data(), magic_string_length); + ostream.put(version.first); + ostream.put(version.second); +} + +inline version_t read_magic(std::istream &istream) { + std::array buf{}; + istream.read(buf.data(), sizeof(buf)); + + if (!istream) { + throw std::runtime_error("io error: failed reading file"); + } + + if (!std::equal(magic_string.begin(), magic_string.end(), buf.begin())) + throw std::runtime_error("this file does not have a valid npy format."); + + version_t version; + version.first = buf[magic_string_length]; + version.second = buf[magic_string_length + 1]; + + return version; +} + +const std::unordered_map dtype_map = { + {std::type_index(typeid(float)), {host_endian_char, 'f', sizeof(float)}}, + {std::type_index(typeid(double)), {host_endian_char, 'f', sizeof(double)}}, + {std::type_index(typeid(long double)), {host_endian_char, 'f', sizeof(long double)}}, + {std::type_index(typeid(char)), {no_endian_char, 'i', sizeof(char)}}, + {std::type_index(typeid(signed char)), {no_endian_char, 'i', sizeof(signed char)}}, + {std::type_index(typeid(short)), {host_endian_char, 'i', sizeof(short)}}, + {std::type_index(typeid(int)), {host_endian_char, 'i', sizeof(int)}}, + {std::type_index(typeid(long)), {host_endian_char, 'i', sizeof(long)}}, + {std::type_index(typeid(long long)), {host_endian_char, 'i', sizeof(long long)}}, + {std::type_index(typeid(unsigned char)), {no_endian_char, 'u', sizeof(unsigned char)}}, + {std::type_index(typeid(unsigned short)), {host_endian_char, 'u', sizeof(unsigned short)}}, + {std::type_index(typeid(unsigned int)), {host_endian_char, 'u', sizeof(unsigned int)}}, + {std::type_index(typeid(unsigned long)), {host_endian_char, 'u', sizeof(unsigned long)}}, + {std::type_index(typeid(unsigned long long)), {host_endian_char, 'u', sizeof(unsigned long long)}}, + {std::type_index(typeid(std::complex)), {host_endian_char, 'c', sizeof(std::complex)}}, + {std::type_index(typeid(std::complex)), {host_endian_char, 'c', sizeof(std::complex)}}, + {std::type_index(typeid(std::complex)), {host_endian_char, 'c', sizeof(std::complex)}}}; + +// helpers +inline bool is_digits(const std::string &str) { return std::all_of(str.begin(), str.end(), ::isdigit); } + +template +inline bool in_array(T val, const std::array &arr) { + return std::find(std::begin(arr), std::end(arr), val) != std::end(arr); +} + +inline dtype_t parse_descr(std::string typestring) { + if (typestring.length() < 3) { + throw std::runtime_error("invalid typestring (length)"); + } + + char byteorder_c = typestring.at(0); + char kind_c = typestring.at(1); + std::string itemsize_s = typestring.substr(2); + + if (!in_array(byteorder_c, endian_chars)) { + throw std::runtime_error("invalid typestring (byteorder)"); + } + + if (!in_array(kind_c, numtype_chars)) { + throw std::runtime_error("invalid typestring (kind)"); + } + + if (!is_digits(itemsize_s)) { + throw std::runtime_error("invalid typestring (itemsize)"); + } + unsigned int itemsize = std::stoul(itemsize_s); + + return {byteorder_c, kind_c, itemsize}; +} + +namespace pyparse { + +/** + Removes leading and trailing whitespaces + */ +inline std::string trim(const std::string &str) { + const std::string whitespace = " \t"; + auto begin = str.find_first_not_of(whitespace); + + if (begin == std::string::npos) return ""; + + auto end = str.find_last_not_of(whitespace); + + return str.substr(begin, end - begin + 1); +} + +inline std::string get_value_from_map(const std::string &mapstr) { + size_t sep_pos = mapstr.find_first_of(":"); + if (sep_pos == std::string::npos) return ""; + + std::string tmp = mapstr.substr(sep_pos + 1); + return trim(tmp); +} + +/** + Parses the string representation of a Python dict + + The keys need to be known and may not appear anywhere else in the data. + */ +inline std::unordered_map parse_dict(std::string in, const std::vector &keys) { + std::unordered_map map; + + if (keys.size() == 0) return map; + + in = trim(in); + + // unwrap dictionary + if ((in.front() == '{') && (in.back() == '}')) + in = in.substr(1, in.length() - 2); + else + throw std::runtime_error("Not a Python dictionary."); + + std::vector> positions; + + for (auto const &value : keys) { + size_t pos = in.find("'" + value + "'"); + + if (pos == std::string::npos) throw std::runtime_error("Missing '" + value + "' key."); + + std::pair position_pair{pos, value}; + positions.push_back(position_pair); + } + + // sort by position in dict + std::sort(positions.begin(), positions.end()); + + for (size_t i = 0; i < positions.size(); ++i) { + std::string raw_value; + size_t begin{positions[i].first}; + size_t end{std::string::npos}; + + std::string key = positions[i].second; + + if (i + 1 < positions.size()) end = positions[i + 1].first; + + raw_value = in.substr(begin, end - begin); + + raw_value = trim(raw_value); + + if (raw_value.back() == ',') raw_value.pop_back(); + + map[key] = get_value_from_map(raw_value); + } + + return map; +} + +/** + Parses the string representation of a Python boolean + */ +inline bool parse_bool(const std::string &in) { + if (in == "True") return true; + if (in == "False") return false; + + throw std::runtime_error("Invalid python boolan."); +} + +/** + Parses the string representation of a Python str + */ +inline std::string parse_str(const std::string &in) { + if ((in.front() == '\'') && (in.back() == '\'')) return in.substr(1, in.length() - 2); + + throw std::runtime_error("Invalid python string."); +} + +/** + Parses the string represenatation of a Python tuple into a vector of its items + */ +inline std::vector parse_tuple(std::string in) { + std::vector v; + const char seperator = ','; + + in = trim(in); + + if ((in.front() == '(') && (in.back() == ')')) + in = in.substr(1, in.length() - 2); + else + throw std::runtime_error("Invalid Python tuple."); + + std::istringstream iss(in); + + for (std::string token; std::getline(iss, token, seperator);) { + v.push_back(token); + } + + return v; +} + +template +inline std::string write_tuple(const std::vector &v) { + if (v.size() == 0) return "()"; + + std::ostringstream ss; + + if (v.size() == 1) { + ss << "(" << v.front() << ",)"; + } else { + const std::string delimiter = ", "; + // v.size() > 1 + ss << "("; + std::copy(v.begin(), v.end() - 1, std::ostream_iterator(ss, delimiter.c_str())); + ss << v.back(); + ss << ")"; + } + + return ss.str(); +} + +inline std::string write_boolean(bool b) { + if (b) + return "True"; + else + return "False"; +} + +} // namespace pyparse + +inline header_t parse_header(std::string header) { + /* + The first 6 bytes are a magic string: exactly "x93NUMPY". + The next 1 byte is an unsigned byte: the major version number of the file + format, e.g. x01. The next 1 byte is an unsigned byte: the minor version + number of the file format, e.g. x00. Note: the version of the file format + is not tied to the version of the numpy package. The next 2 bytes form a + little-endian unsigned short int: the length of the header data HEADER_LEN. + The next HEADER_LEN bytes form the header data describing the array's + format. It is an ASCII string which contains a Python literal expression of + a dictionary. It is terminated by a newline ('n') and padded with spaces + ('x20') to make the total length of the magic string + 4 + HEADER_LEN be + evenly divisible by 16 for alignment purposes. The dictionary contains + three keys: + + "descr" : dtype.descr + An object that can be passed as an argument to the numpy.dtype() + constructor to create the array's dtype. "fortran_order" : bool Whether the + array data is Fortran-contiguous or not. Since Fortran-contiguous arrays + are a common form of non-C-contiguity, we allow them to be written directly + to disk for efficiency. "shape" : tuple of int The shape of the array. For + repeatability and readability, this dictionary is formatted using + pprint.pformat() so the keys are in alphabetic order. + */ + + // remove trailing newline + if (header.back() != '\n') throw std::runtime_error("invalid header"); + header.pop_back(); + + // parse the dictionary + std::vector keys{"descr", "fortran_order", "shape"}; + auto dict_map = npy::pyparse::parse_dict(header, keys); + + if (dict_map.size() == 0) throw std::runtime_error("invalid dictionary in header"); + + std::string descr_s = dict_map["descr"]; + std::string fortran_s = dict_map["fortran_order"]; + std::string shape_s = dict_map["shape"]; + + std::string descr = npy::pyparse::parse_str(descr_s); + dtype_t dtype = parse_descr(descr); + + // convert literal Python bool to C++ bool + bool fortran_order = npy::pyparse::parse_bool(fortran_s); + + // parse the shape tuple + auto shape_v = npy::pyparse::parse_tuple(shape_s); + + shape_t shape; + for (auto item : shape_v) { + auto dim = static_cast(std::stoul(item)); + shape.push_back(dim); + } + + return {dtype, fortran_order, shape}; +} + +inline std::string write_header_dict(const std::string &descr, bool fortran_order, const shape_t &shape) { + std::string s_fortran_order = npy::pyparse::write_boolean(fortran_order); + std::string shape_s = npy::pyparse::write_tuple(shape); + + return "{'descr': '" + descr + "', 'fortran_order': " + s_fortran_order + ", 'shape': " + shape_s + ", }"; +} + +inline void write_header(std::ostream &out, const header_t &header) { + std::string header_dict = write_header_dict(header.dtype.str(), header.fortran_order, header.shape); + + size_t length = magic_string_length + 2 + 2 + header_dict.length() + 1; + + version_t version{1, 0}; + if (length >= 255 * 255) { + length = magic_string_length + 2 + 4 + header_dict.length() + 1; + version = {2, 0}; + } + size_t padding_len = 16 - length % 16; + std::string padding(padding_len, ' '); + + // write magic + write_magic(out, version); + + // write header length + if (version == version_t{1, 0}) { + auto header_len = static_cast(header_dict.length() + padding.length() + 1); + + std::array header_len_le16{static_cast((header_len >> 0) & 0xff), + static_cast((header_len >> 8) & 0xff)}; + out.write(reinterpret_cast(header_len_le16.data()), 2); + } else { + auto header_len = static_cast(header_dict.length() + padding.length() + 1); + + std::array header_len_le32{ + static_cast((header_len >> 0) & 0xff), static_cast((header_len >> 8) & 0xff), + static_cast((header_len >> 16) & 0xff), static_cast((header_len >> 24) & 0xff)}; + out.write(reinterpret_cast(header_len_le32.data()), 4); + } + + out << header_dict << padding << '\n'; +} + +inline std::string read_header(std::istream &istream) { + // check magic bytes an version number + version_t version = read_magic(istream); + + uint32_t header_length = 0; + if (version == version_t{1, 0}) { + std::array header_len_le16{}; + istream.read(reinterpret_cast(header_len_le16.data()), 2); + header_length = (header_len_le16[0] << 0) | (header_len_le16[1] << 8); + + if ((magic_string_length + 2 + 2 + header_length) % 16 != 0) { + // TODO(llohse): display warning + } + } else if (version == version_t{2, 0}) { + std::array header_len_le32{}; + istream.read(reinterpret_cast(header_len_le32.data()), 4); + + header_length = + (header_len_le32[0] << 0) | (header_len_le32[1] << 8) | (header_len_le32[2] << 16) | (header_len_le32[3] << 24); + + if ((magic_string_length + 2 + 4 + header_length) % 16 != 0) { + // TODO(llohse): display warning + } + } else { + throw std::runtime_error("unsupported file format version"); + } + + auto buf_v = std::vector(header_length); + istream.read(buf_v.data(), header_length); + std::string header(buf_v.data(), header_length); + + return header; +} + +inline ndarray_len_t comp_size(const shape_t &shape) { + ndarray_len_t size = 1; + for (ndarray_len_t i : shape) size *= i; + + return size; +} + +template +struct npy_data { + std::vector data = {}; + shape_t shape = {}; + bool fortran_order = false; +}; + +template +struct npy_data_ptr { + const Scalar *data_ptr = nullptr; + shape_t shape = {}; + bool fortran_order = false; +}; + +template +inline npy_data read_npy(std::istream &in) { + std::string header_s = read_header(in); + + // parse header + header_t header = parse_header(header_s); + + // check if the typestring matches the given one + const dtype_t dtype = dtype_map.at(std::type_index(typeid(Scalar))); + + if (header.dtype.tie() != dtype.tie()) { + throw std::runtime_error("formatting error: typestrings not matching"); + } + + // compute the data size based on the shape + auto size = static_cast(comp_size(header.shape)); + + npy_data data; + + data.shape = header.shape; + data.fortran_order = header.fortran_order; + + data.data.resize(size); + + // read the data + in.read(reinterpret_cast(data.data.data()), sizeof(Scalar) * size); + + return data; +} + +template +inline npy_data read_npy(const std::string &filename) { + std::ifstream stream(filename, std::ifstream::binary); + if (!stream) { + throw std::runtime_error("io error: failed to open a file."); + } + + return read_npy(stream); +} + +template +inline void write_npy(std::ostream &out, const npy_data &data) { + // static_assert(has_typestring::value, "scalar type not + // understood"); + const dtype_t dtype = dtype_map.at(std::type_index(typeid(Scalar))); + + header_t header{dtype, data.fortran_order, data.shape}; + write_header(out, header); + + auto size = static_cast(comp_size(data.shape)); + + out.write(reinterpret_cast(data.data.data()), sizeof(Scalar) * size); +} + +template +inline void write_npy(const std::string &filename, const npy_data &data) { + std::ofstream stream(filename, std::ofstream::binary); + if (!stream) { + throw std::runtime_error("io error: failed to open a file."); + } + + write_npy(stream, data); +} + +template +inline void write_npy(std::ostream &out, const npy_data_ptr &data_ptr) { + const dtype_t dtype = dtype_map.at(std::type_index(typeid(Scalar))); + + header_t header{dtype, data_ptr.fortran_order, data_ptr.shape}; + write_header(out, header); + + auto size = static_cast(comp_size(data_ptr.shape)); + + out.write(reinterpret_cast(data_ptr.data_ptr), sizeof(Scalar) * size); +} + +template +inline void write_npy(const std::string &filename, const npy_data_ptr &data_ptr) { + std::ofstream stream(filename, std::ofstream::binary); + if (!stream) { + throw std::runtime_error("io error: failed to open a file."); + } + + write_npy(stream, data_ptr); +} + +// old interface + +// NOLINTBEGIN(*-avoid-c-arrays) +template +inline void SaveArrayAsNumpy(const std::string &filename, bool fortran_order, unsigned int n_dims, + const unsigned long shape[], const Scalar *data) { + const npy_data_ptr ptr{data, {shape, shape + n_dims}, fortran_order}; + + write_npy(filename, ptr); +} + +template +inline void SaveArrayAsNumpy(const std::string &filename, bool fortran_order, unsigned int n_dims, + const unsigned long shape[], const std::vector &data) { + SaveArrayAsNumpy(filename, fortran_order, n_dims, shape, data.data()); +} + +template +inline void LoadArrayFromNumpy(const std::string &filename, std::vector &shape, bool &fortran_order, + std::vector &data) { + const npy_data n_data = read_npy(filename); + + shape = n_data.shape; + fortran_order = n_data.fortran_order; + + std::copy(n_data.data.begin(), n_data.data.end(), std::back_inserter(data)); +} + +template +inline void LoadArrayFromNumpy(const std::string &filename, std::vector &shape, + std::vector &data) { + bool fortran_order = false; + LoadArrayFromNumpy(filename, shape, fortran_order, data); +} +// NOLINTEND(*-avoid-c-arrays) + +} // namespace npy + +#endif // NPY_HPP_ From 648bea6083f42a655e5d73dd2b223295db9a1886 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Sep 2023 10:57:13 -0400 Subject: [PATCH 04/75] Start ability to read numpy array --- src/DataFile.cpp | 3 ++ src/DataFile.h | 2 +- src/DataIO_Numpy.cpp | 68 ++++++++++++++++++++++++++++++++++++++++++++ src/DataIO_Numpy.h | 17 +++++++++++ src/cpptrajdepend | 3 +- src/cpptrajfiles | 1 + 6 files changed, 92 insertions(+), 2 deletions(-) create mode 100644 src/DataIO_Numpy.cpp create mode 100644 src/DataIO_Numpy.h diff --git a/src/DataFile.cpp b/src/DataFile.cpp index 18d599d975..32c6c44ee2 100644 --- a/src/DataFile.cpp +++ b/src/DataFile.cpp @@ -31,6 +31,7 @@ #include "DataIO_Peaks.h" #include "DataIO_NetCDF.h" #include "DataIO_AmberEne.h" +#include "DataIO_Numpy.h" // CONSTRUCTOR DataFile::DataFile() : @@ -83,6 +84,7 @@ const FileTypes::AllocToken DataFile::DF_AllocArray[] = { { "NetCDF data", 0, 0, 0 }, # endif { "Amber Energy File", 0, 0, DataIO_AmberEne::Alloc}, + { "Numpy array", 0, 0, DataIO_Numpy::Alloc}, { "Unknown Data file", 0, 0, 0 } }; @@ -108,6 +110,7 @@ const FileTypes::KeyToken DataFile::DF_KeyArray[] = { { CMATRIX_NETCDF,"nccmatrix", ".nccmatrix" }, { PEAKS, "peaks", ".peaks" }, { AMBERENE, "amberene", ".ene" }, + { NUMPY, "numpy", ".npy" }, { UNKNOWN_DATA, 0, 0 } }; diff --git a/src/DataFile.h b/src/DataFile.h index 4b72424e61..4571381644 100644 --- a/src/DataFile.h +++ b/src/DataFile.h @@ -18,7 +18,7 @@ class DataFile { DATAFILE=0, XMGRACE, GNUPLOT, XPLOR, OPENDX, REMLOG, MDOUT, EVECS, VECTRAJ, XVG, CCP4, CHARMMREPD, CHARMMFASTREP, CHARMMOUT, CPOUT, CHARMMRTFPRM, CMATRIX_BINARY, CMATRIX_NETCDF, PEAKS, - NETCDFDATA, AMBERENE, + NETCDFDATA, AMBERENE, NUMPY, UNKNOWN_DATA }; DataFile(); diff --git a/src/DataIO_Numpy.cpp b/src/DataIO_Numpy.cpp new file mode 100644 index 0000000000..dd4857385f --- /dev/null +++ b/src/DataIO_Numpy.cpp @@ -0,0 +1,68 @@ +#include "DataIO_Numpy.h" +#include "CpptrajStdio.h" + +/// CONSTRUCTOR +DataIO_Numpy::DataIO_Numpy() +{ + +} + +// DataIO_Numpy::ID_DataFormat() +bool DataIO_Numpy::ID_DataFormat(CpptrajFile& infile) +{ + if (infile.OpenFile()) return false; + // Read first 6 bytes + unsigned char magic[6]; + magic[0] = 0; + magic[1] = 0; + magic[2] = 0; + magic[3] = 0; + magic[4] = 0; + magic[5] = 0; + infile.Read(magic, 6); + infile.CloseFile(); + if (magic[0] == 93 && magic[1] == 'N' && magic[2] == 'U' && + magic[3] == 'M' && magic[4] == 'P' && magic[5] == 'Y') + return true; + return false; +} + +// DataIO_Numpy::ReadHelp() +void DataIO_Numpy::ReadHelp() +{ + +} + +// DataIO_Numpy::processReadArgs() +int DataIO_Numpy::processReadArgs(ArgList& argIn) +{ + + return 0; +} + +// DataIO_Numpy::ReadData() +int DataIO_Numpy::ReadData(FileName const& fname, DataSetList& dsl, std::string const& dsname) +{ + mprintf("\tReading numpy array from '%s'\n", fname.full()); + return 1; +} + +// DataIO_Numpy::WriteHelp() +void DataIO_Numpy::WriteHelp() +{ + +} + +// DataIO_Numpy::processWriteArgs() +int DataIO_Numpy::processWriteArgs(ArgList& argIn) +{ + + return 0; +} + +// DataIO_Numpy::WriteData() +int DataIO_Numpy::WriteData(FileName const& fname, DataSetList const& dsl) +{ + mprintf("\tWriting to numpy array '%s'\n", fname.full()); + return 1; +} diff --git a/src/DataIO_Numpy.h b/src/DataIO_Numpy.h new file mode 100644 index 0000000000..74d1a521a3 --- /dev/null +++ b/src/DataIO_Numpy.h @@ -0,0 +1,17 @@ +#ifndef INC_DATAIO_NUMPY_H +#define INC_DATAIO_NUMPY_H +#include "DataIO.h" +/// +class DataIO_Numpy : public DataIO { + public: + DataIO_Numpy(); + static void ReadHelp(); + static void WriteHelp(); + static BaseIOtype* Alloc() { return (BaseIOtype*)new DataIO_Numpy(); } + int processReadArgs(ArgList&); + int ReadData(FileName const&, DataSetList&, std::string const&); + int processWriteArgs(ArgList&); + int WriteData(FileName const&, DataSetList const&); + bool ID_DataFormat(CpptrajFile&); +}; +#endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 322b7e0562..faf7c5fe40 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -199,7 +199,7 @@ CpptrajFile.o : CpptrajFile.cpp CpptrajFile.h CpptrajStdio.h FileIO.h FileIO_Bzi CpptrajState.o : CpptrajState.cpp Action.h ActionList.h ActionState.h Action_CreateCrd.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_Coords_TRJ.h DataSet_Topology.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleNavigator.h EnsembleOutList.h FileIO.h FileName.h FileTypes.h Frame.h FrameArray.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h CpptrajStdio.o : CpptrajStdio.cpp Parallel.h CurveFit.o : CurveFit.cpp CurveFit.h -DataFile.o : DataFile.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Cluster/Cframes.h Cluster/Cmatrix_NC.h Constants.h CoordinateInfo.h Cph.h CpptrajFile.h CpptrajStdio.h DataFile.h DataIO.h DataIO_AmberEne.h DataIO_CCP4.h DataIO_CharmmFastRep.h DataIO_CharmmOutput.h DataIO_CharmmRepLog.h DataIO_CharmmRtfPrm.h DataIO_Cmatrix_Binary.h DataIO_Cmatrix_NC.h DataIO_Cpout.h DataIO_Evecs.h DataIO_Gnuplot.h DataIO_Grace.h DataIO_Mdout.h DataIO_NetCDF.h DataIO_OpenDx.h DataIO_Peaks.h DataIO_RemLog.h DataIO_Std.h DataIO_VecTraj.h DataIO_XVG.h DataIO_Xplor.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_PairwiseCache.h DataSet_PairwiseCache_MEM.h DataSet_RemLog.h Dimension.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h TypeNameHolder.h Unit.h Vec3.h +DataFile.o : DataFile.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Cluster/Cframes.h Cluster/Cmatrix_NC.h Constants.h CoordinateInfo.h Cph.h CpptrajFile.h CpptrajStdio.h DataFile.h DataIO.h DataIO_AmberEne.h DataIO_CCP4.h DataIO_CharmmFastRep.h DataIO_CharmmOutput.h DataIO_CharmmRepLog.h DataIO_CharmmRtfPrm.h DataIO_Cmatrix_Binary.h DataIO_Cmatrix_NC.h DataIO_Cpout.h DataIO_Evecs.h DataIO_Gnuplot.h DataIO_Grace.h DataIO_Mdout.h DataIO_NetCDF.h DataIO_Numpy.h DataIO_OpenDx.h DataIO_Peaks.h DataIO_RemLog.h DataIO_Std.h DataIO_VecTraj.h DataIO_XVG.h DataIO_Xplor.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_PairwiseCache.h DataSet_PairwiseCache_MEM.h DataSet_RemLog.h Dimension.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h TypeNameHolder.h Unit.h Vec3.h DataFileList.o : DataFileList.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataFilter.o : DataFilter.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h FileIO.h FileName.h FileTypes.h Frame.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO.o : DataIO.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -217,6 +217,7 @@ DataIO_Gnuplot.o : DataIO_Gnuplot.cpp ArgList.h Array1D.h AssociatedData.h Atom. DataIO_Grace.o : DataIO_Grace.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Grace.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_string.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_Mdout.o : DataIO_Mdout.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Mdout.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_NetCDF.o : DataIO_NetCDF.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cluster/Cframes.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_NetCDF.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_Mesh.h DataSet_Modes.h DataSet_PairwiseCache.h DataSet_PairwiseCache_MEM.h DataSet_Vector.h DataSet_Vector_Scalar.h DataSet_string.h DataSet_unsignedInt.h Dimension.h FileIO.h FileName.h Frame.h GridBin.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Version.h +DataIO_Numpy.o : DataIO_Numpy.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Numpy.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_OpenDx.o : DataIO_OpenDx.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_OpenDx.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h Dimension.h FileIO.h FileName.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_Peaks.o : DataIO_Peaks.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector_Scalar.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_RemLog.o : DataIO_RemLog.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_RemLog.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_RemLog.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index cca042ad42..329aca2677 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -190,6 +190,7 @@ COMMON_SOURCES= \ DataIO_Peaks.cpp \ DataIO_Mdout.cpp \ DataIO_NetCDF.cpp \ + DataIO_Numpy.cpp \ DataIO_RemLog.cpp \ DataIO_Std.cpp \ DataIO_VecTraj.cpp \ From 381d24484b785cacaa5ab29a8b3df0bdb5a35f12 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Sep 2023 11:06:09 -0400 Subject: [PATCH 05/75] Read the data. Not in a data set yet. --- src/DataIO_Numpy.cpp | 15 +++++++++++++++ src/cpptrajdepend | 2 +- 2 files changed, 16 insertions(+), 1 deletion(-) diff --git a/src/DataIO_Numpy.cpp b/src/DataIO_Numpy.cpp index dd4857385f..cc69e1ae22 100644 --- a/src/DataIO_Numpy.cpp +++ b/src/DataIO_Numpy.cpp @@ -1,6 +1,8 @@ #include "DataIO_Numpy.h" #include "CpptrajStdio.h" +#include "libnpy/npy.hpp" + /// CONSTRUCTOR DataIO_Numpy::DataIO_Numpy() { @@ -44,6 +46,19 @@ int DataIO_Numpy::processReadArgs(ArgList& argIn) int DataIO_Numpy::ReadData(FileName const& fname, DataSetList& dsl, std::string const& dsname) { mprintf("\tReading numpy array from '%s'\n", fname.full()); + npy::npy_data dataIn = npy::read_npy( fname.Full() ); + + //std::vector data = dataIn.data; + //std::vector shape = dataIn.shape; + //bool fortran_order = dataIn.fortran_order; + + mprintf("\tData array size = %zu\n", dataIn.data.size()); + mprintf("\tShape array size = %zu\n", dataIn.shape.size()); + for (std::vector::const_iterator it = dataIn.shape.begin(); + it != dataIn.shape.end(); ++it) + mprintf("\t\t%lu\n", *it); + mprintf("\tFortran order = %i\n", (int)dataIn.fortran_order); + return 1; } diff --git a/src/cpptrajdepend b/src/cpptrajdepend index faf7c5fe40..ad47ebaaea 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -217,7 +217,7 @@ DataIO_Gnuplot.o : DataIO_Gnuplot.cpp ArgList.h Array1D.h AssociatedData.h Atom. DataIO_Grace.o : DataIO_Grace.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Grace.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_string.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_Mdout.o : DataIO_Mdout.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Mdout.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_NetCDF.o : DataIO_NetCDF.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cluster/Cframes.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_NetCDF.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_Mesh.h DataSet_Modes.h DataSet_PairwiseCache.h DataSet_PairwiseCache_MEM.h DataSet_Vector.h DataSet_Vector_Scalar.h DataSet_string.h DataSet_unsignedInt.h Dimension.h FileIO.h FileName.h Frame.h GridBin.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Version.h -DataIO_Numpy.o : DataIO_Numpy.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Numpy.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +DataIO_Numpy.o : DataIO_Numpy.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Numpy.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h libnpy/npy.hpp DataIO_OpenDx.o : DataIO_OpenDx.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_OpenDx.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h Dimension.h FileIO.h FileName.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_Peaks.o : DataIO_Peaks.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector_Scalar.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_RemLog.o : DataIO_RemLog.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_RemLog.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_RemLog.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From e6e109a09e0b2b757a486b423f1792b28547315e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Sep 2023 12:47:11 -0400 Subject: [PATCH 06/75] Convert to COORDS array. Right now this is purely for comparing against MDANCE --- src/DataIO_Numpy.cpp | 70 +++++++++++++++++++++++++++++++++++++++++++- src/DataIO_Numpy.h | 5 ++++ 2 files changed, 74 insertions(+), 1 deletion(-) diff --git a/src/DataIO_Numpy.cpp b/src/DataIO_Numpy.cpp index cc69e1ae22..7fcb675b5f 100644 --- a/src/DataIO_Numpy.cpp +++ b/src/DataIO_Numpy.cpp @@ -1,6 +1,8 @@ #include "DataIO_Numpy.h" #include "CpptrajStdio.h" +#include "DataSet_Coords.h" + #include "libnpy/npy.hpp" /// CONSTRUCTOR @@ -42,6 +44,62 @@ int DataIO_Numpy::processReadArgs(ArgList& argIn) return 0; } +/** Read 2d numpy array as COORDS set */ +int DataIO_Numpy::read_data_as_coords(std::string const& dsname, DataSetList& dsl, + std::vector const& data, + unsigned long nframes, + unsigned long ncoords) +const +{ + if (ncoords % 3 != 0) { + mprinterr("Internal Error: DataIO_Numpy::read_data_as_coords(): # coords %lu not divisible by 3.\n", ncoords); + return 1; + } + unsigned long natoms = ncoords / 3; + + DataSet* ds = dsl.AddSet( DataSet::COORDS, MetaData(dsname) ); + if (ds == 0) { + mprinterr("Error: Could not allocate COORDS set with name '%s'\n", dsname.c_str()); + return 1; + } + DataSet_Coords* coords = static_cast( ds ); + + // Create a pseudo topology + Topology top; + for (unsigned long iat = 0; iat != natoms; iat++) + top.AddTopAtom( Atom("CA","C"), Residue("XXX", 1, ' ', ' ') ); + top.CommonSetup(false, false); + top.Summary(); + + // Set up COORDS set + if (coords->CoordsSetup( top, CoordinateInfo(Box(), false, false, false) ) ) { + mprinterr("Error: Could not set up COORDS set '%s'\n", coords->legend()); + return 1; + } + if (coords->Allocate(DataSet::SizeArray(1, nframes))) { + mprinterr("Error: Could not allocate COORDS set '%s'\n", coords->legend()); + return 1; + } + Frame frm = coords->AllocateFrame(); + + std::vector::const_iterator it = data.begin(); + for (unsigned long ifrm = 0; ifrm != nframes; ifrm++) { + frm.ClearAtoms(); + for (unsigned long iat = 0; iat != natoms; iat++) { + double xyz[3]; + xyz[0] = *(it++); + xyz[1] = *(it++); + xyz[2] = *(it++); + frm.AddXYZ( xyz ); + } + coords->AddFrame( frm ); + } + + + return 0; +} + + // DataIO_Numpy::ReadData() int DataIO_Numpy::ReadData(FileName const& fname, DataSetList& dsl, std::string const& dsname) { @@ -59,7 +117,17 @@ int DataIO_Numpy::ReadData(FileName const& fname, DataSetList& dsl, std::string mprintf("\t\t%lu\n", *it); mprintf("\tFortran order = %i\n", (int)dataIn.fortran_order); - return 1; + if (dataIn.shape.size() != 2) { + mprinterr("Error: Shape of numpy array is not 2 (%zu)\n", dataIn.shape.size()); + return 1; + } + + if (read_data_as_coords(dsname, dsl, dataIn.data, dataIn.shape[0], dataIn.shape[1])) { + mprinterr("Error: Could not convert numpy array to COORDS.\n"); + return 1; + } + + return 0; } // DataIO_Numpy::WriteHelp() diff --git a/src/DataIO_Numpy.h b/src/DataIO_Numpy.h index 74d1a521a3..f2ed55eb34 100644 --- a/src/DataIO_Numpy.h +++ b/src/DataIO_Numpy.h @@ -13,5 +13,10 @@ class DataIO_Numpy : public DataIO { int processWriteArgs(ArgList&); int WriteData(FileName const&, DataSetList const&); bool ID_DataFormat(CpptrajFile&); + private: + int read_data_as_coords(std::string const&, DataSetList&, + std::vector const&, + unsigned long, unsigned long) const; + }; #endif From d57507c2b22ef8bf6cd9d1e4c75debc3db33929e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Sep 2023 14:34:05 -0400 Subject: [PATCH 07/75] Add note about libnpy to README --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index a9a6b0f99b..185975b7a8 100644 --- a/README.md +++ b/README.md @@ -251,3 +251,5 @@ External code/libraries bundled with CPPTRAJ * CPPTRAJ uses code for the [permuted congruent pseudo-random number generator](https://www.pcg-random.org/index.html) PCG32 by Melissa O'Neill and the [Xoshiro 128++ pseudo-random number generator](http://prng.di.unimi.it) by David Blackman and Sebastino Vigna. * The code for quaternion RMSD calculation was adapted from code in [qcprot.c](https://theobald.brandeis.edu/qcp/qcprot.c) originally written by Douglas L. Theobald and Pu Lio (Brandeis University). + +* The code for reading numpy arrays in `src/libnpy` is from [libnpy](https://github.com/llohse/libnpy) written by Leon Merten Lohse et al. (Universität Göttingen). From 200ce7a311436789589386794115077f9c01d77a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 08:53:04 -0400 Subject: [PATCH 08/75] Not yet set up for fortran ordering --- src/DataIO_Numpy.cpp | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/DataIO_Numpy.cpp b/src/DataIO_Numpy.cpp index 7fcb675b5f..44945c04f7 100644 --- a/src/DataIO_Numpy.cpp +++ b/src/DataIO_Numpy.cpp @@ -117,12 +117,17 @@ int DataIO_Numpy::ReadData(FileName const& fname, DataSetList& dsl, std::string mprintf("\t\t%lu\n", *it); mprintf("\tFortran order = %i\n", (int)dataIn.fortran_order); + // Convert to coordinates. Expect 2 dimensions, frame and ncoords if (dataIn.shape.size() != 2) { mprinterr("Error: Shape of numpy array is not 2 (%zu)\n", dataIn.shape.size()); return 1; } - - if (read_data_as_coords(dsname, dsl, dataIn.data, dataIn.shape[0], dataIn.shape[1])) { + if (dataIn.fortran_order) { + mprinterr("Error: Cannot yet process numpy array in fortran order.\n"); + return 1; + } + int err = read_data_as_coords(dsname, dsl, dataIn.data, dataIn.shape[0], dataIn.shape[1]); + if (err != 0) { mprinterr("Error: Could not convert numpy array to COORDS.\n"); return 1; } From b56813d0b8e56bb56670ea2d3935ca9bc3328508 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 10:04:05 -0400 Subject: [PATCH 09/75] Start crdtransform action --- src/Exec_CrdTransform.cpp | 113 ++++++++++++++++++++++++++++++++++++++ src/Exec_CrdTransform.h | 15 +++++ 2 files changed, 128 insertions(+) create mode 100644 src/Exec_CrdTransform.cpp create mode 100644 src/Exec_CrdTransform.h diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp new file mode 100644 index 0000000000..4e1f76e99a --- /dev/null +++ b/src/Exec_CrdTransform.cpp @@ -0,0 +1,113 @@ +#include "Exec_CrdTransform.h" +#include "CpptrajStdio.h" +#include "Action_Align.h" + +// Exec_CrdTransform::Help() +void Exec_CrdTransform::Help() const +{ + +} + +/** Transform coordinates by RMS-fitting to an average structure, calculating + * a new average, then RMS-fitting to that average and so on until a + * tolerance is reached. Essentially the procedure described by + * Klem et al. J. Chem. Theory Comput. 2022, 18, 3218−3230. + */ +int Exec_CrdTransform::iterativeRmsRefinement(CpptrajState& State, + AtomMask const& maskIn, + bool useMass, + double tolIn, + DataSet_Coords* crdIn, + DataSet_Coords* crdOut) +const +{ + mprintf("\tRMS iterative refinement.\n"); + mprintf("\tInput coords: %s\n", crdIn->legend()); + mprintf("\tOutput coords: %s\n", crdIn->legend()); + mprintf("\tAtom mask: %s\n", maskIn.MaskString()); + mprintf("\tRMS Tolerance: %g Ang.\n", tolIn); + if (useMass) + mprintf("\tMass-weighting on.\n"); + else + mprintf("\tMass-weighting off.\n"); + // Do the initial fit to the first frame. + Frame frmIn = crdIn->AllocateFrame(); + crdIn->GetFrame(0, frmIn); + Frame selectedRef; + selectedRef.SetupFrameFromMask( maskIn, crdIn->Top().Atoms() ); + selectedRef.SetCoordinates( frmIn, maskIn ); + // Ensure reference is centered on the origin + Vec3 refTrans = selectedRef.CenterOnOrigin( useMass ); + // Set up frame for selected incoming atoms + Frame selectedTgt = selectedRef; + // Set up frame to hold average + Frame avgFrm = selectedTgt; + + double currentTol = tolIn + 9999.0; + + while (currentTol > tolIn) { + avgFrm.ZeroCoords(); + Vec3 tgtTrans(0.0); + Matrix_3x3 rot(0.0); + for (unsigned int idx = 0; idx != crdIn->Size(); idx++) { + crdIn->GetFrame(idx, frmIn); + selectedTgt.SetCoordinates( frmIn, maskIn ); + selectedTgt.RMSD_CenteredRef( selectedRef, rot, tgtTrans, useMass ); + frmIn.Trans_Rot_Trans(tgtTrans, rot, refTrans); + crdOut->SetCRD(idx, frmIn); + avgFrm.AddByMask( frmIn, maskIn ); + } + avgFrm.Divide( (double)crdIn->Size() ); + // Calc RMS of current average to current reference + currentTol = avgFrm.RMSD_CenteredRef( selectedRef, rot, tgtTrans, useMass ); + // Fit the current average TODO is this necessary? + avgFrm.Trans_Rot_Trans(tgtTrans, rot, refTrans); + // Set current average to be new reference + selectedRef = avgFrm; + } + + return 0; +} + + +// Exec_CrdTransform::Execute() +Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) +{ + AtomMask mask( argIn.GetStringKey("mask") ); + bool useMass = argIn.hasKey("mass"); + double rmsTol = argIn.getKeyDouble("rmstol", 0.0001); + + // Get COORDS set + std::string setname = argIn.GetStringNext(); + if (setname.empty()) { + mprinterr("Error: %s: Specify COORDS dataset name.\n", argIn.Command()); + return CpptrajState::ERR; + } + DataSet_Coords* CRD = (DataSet_Coords*)State.DSL().FindSetOfGroup( setname, DataSet::COORDINATES ); + if (CRD == 0) { + mprinterr("Error: %s: No COORDS set with name %s found.\n", argIn.Command(), setname.c_str()); + return CpptrajState::ERR; + } + mprintf("\tUsing set '%s'\n", CRD->legend()); + if (CRD->Size() < 1) { + mprinterr("Error: Set '%s' has no frames.\n", CRD->legend()); + return CpptrajState::ERR; + } + if (CRD->Type() == DataSet::TRAJ) { + mprinterr("Error: TRAJ sets not yet supported.\n"); // FIXME + return CpptrajState::ERR; + } + + // Set up mask + if (CRD->Top().SetupIntegerMask( mask )) { + mprinterr("Error: Could not set up mask.\n"); + return CpptrajState::ERR; + } + mask.MaskInfo(); + + // RMS iterative refinement + int err = iterativeRmsRefinement(State, mask, useMass, rmsTol, CRD, CRD); + if (err != 0) return CpptrajState::ERR; + + return CpptrajState::OK; +} diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h new file mode 100644 index 0000000000..9285ebfec5 --- /dev/null +++ b/src/Exec_CrdTransform.h @@ -0,0 +1,15 @@ +#ifndef INC_EXEC_CRDTRANSFORM_H +#define INC_EXEC_CRDTRANSFORM_H +#include "Exec.h" +/// Used to transform/condition coordinates +class Exec_CrdTransform : public Exec { + public: + Exec_CrdTransform() : Exec(COORDS) {} + void Help() const; + DispatchObject* Alloc() const { return (DispatchObject*)new Exec_CrdTransform(); } + RetType Execute(CpptrajState&, ArgList&); + private: + int iterativeRmsRefinement(CpptrajState&, AtomMask const&, bool, double, + DataSet_Coords*, DataSet_Coords*) const; +}; +#endif From c00fc4e951c1f711996f1c08626bd64389c14423 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 10:16:06 -0400 Subject: [PATCH 10/75] Enable crdtransform --- src/Command.cpp | 2 ++ src/Exec_CrdTransform.cpp | 14 ++++++++------ src/cpptrajdepend | 3 ++- src/cpptrajfiles | 1 + 4 files changed, 13 insertions(+), 7 deletions(-) diff --git a/src/Command.cpp b/src/Command.cpp index 158e2d5fb2..363aa3c5ac 100644 --- a/src/Command.cpp +++ b/src/Command.cpp @@ -54,6 +54,7 @@ #include "Exec_RotateDihedral.h" #include "Exec_SplitCoords.h" #include "Exec_CatCrd.h" +#include "Exec_CrdTransform.h" // ----- TRAJECTORY ------------------------------------------------------------ #include "Exec_Traj.h" // ----- TOPOLOGY -------------------------------------------------------------- @@ -268,6 +269,7 @@ void Command::Init() { Command::AddCmd( new Exec_CombineCoords(), Cmd::EXE, 1, "combinecrd" ); Command::AddCmd( new Exec_CrdAction(), Cmd::EXE, 1, "crdaction" ); Command::AddCmd( new Exec_CrdOut(), Cmd::EXE, 1, "crdout" ); + Command::AddCmd( new Exec_CrdTransform(), Cmd::EXE, 1, "crdtransform" ); Command::AddCmd( new Exec_Emin(), Cmd::EXE, 1, "emin"); // hidden Command::AddCmd( new Exec_Graft(), Cmd::EXE, 1, "graft"); Command::AddCmd( new Exec_LoadCrd(), Cmd::EXE, 1, "loadcrd" ); diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 4e1f76e99a..231b6233ab 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -2,12 +2,6 @@ #include "CpptrajStdio.h" #include "Action_Align.h" -// Exec_CrdTransform::Help() -void Exec_CrdTransform::Help() const -{ - -} - /** Transform coordinates by RMS-fitting to an average structure, calculating * a new average, then RMS-fitting to that average and so on until a * tolerance is reached. Essentially the procedure described by @@ -45,6 +39,7 @@ const double currentTol = tolIn + 9999.0; + unsigned int iteration = 0; while (currentTol > tolIn) { avgFrm.ZeroCoords(); Vec3 tgtTrans(0.0); @@ -60,15 +55,22 @@ const avgFrm.Divide( (double)crdIn->Size() ); // Calc RMS of current average to current reference currentTol = avgFrm.RMSD_CenteredRef( selectedRef, rot, tgtTrans, useMass ); + mprintf("\t%8u %12.4f\n", iteration+1, currentTol); // Fit the current average TODO is this necessary? avgFrm.Trans_Rot_Trans(tgtTrans, rot, refTrans); // Set current average to be new reference selectedRef = avgFrm; + iteration++; } return 0; } +// Exec_CrdTransform::Help() +void Exec_CrdTransform::Help() const +{ + mprintf("\t [mask ] [mass] [rmstol ]\n"); +} // Exec_CrdTransform::Execute() Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) diff --git a/src/cpptrajdepend b/src/cpptrajdepend index ad47ebaaea..d06b9682b0 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -186,7 +186,7 @@ ClusterMap.o : ClusterMap.cpp AssociatedData.h ClusterMap.h Constants.h CpptrajF Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_AvgBox.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_Keep.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiPucker.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_ToroidalDiffusion.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_CalcDiffusion.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_TICA.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h Cluster/Algorithm.h Cluster/BestReps.h Cluster/CentroidArray.h Cluster/Cframes.h Cluster/Control.h Cluster/DrawGraph.h Cluster/List.h Cluster/Metric.h Cluster/MetricArray.h Cluster/Node.h Cluster/Sieve.h Cluster/Silhouette.h ClusterMap.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DiffusionResults.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Ewald.h EwaldOptions.h Ewald_ParticleMesh.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareClusters.h Exec_CompareEnergy.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_Flatten.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_HmassRepartition.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_ParseTiming.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_Random.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h GIST_PME.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Pucker.h Pucker_PuckerMask.h Pucker_PuckerSearch.h Pucker_PuckerToken.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh helpme_standalone.h molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_AvgBox.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_Keep.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiPucker.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_ToroidalDiffusion.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_CalcDiffusion.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_TICA.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h Cluster/Algorithm.h Cluster/BestReps.h Cluster/CentroidArray.h Cluster/Cframes.h Cluster/Control.h Cluster/DrawGraph.h Cluster/List.h Cluster/Metric.h Cluster/MetricArray.h Cluster/Node.h Cluster/Sieve.h Cluster/Silhouette.h ClusterMap.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DiffusionResults.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Ewald.h EwaldOptions.h Ewald_ParticleMesh.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareClusters.h Exec_CompareEnergy.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CrdTransform.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_Flatten.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_HmassRepartition.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_ParseTiming.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_Random.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h GIST_PME.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Pucker.h Pucker_PuckerMask.h Pucker_PuckerSearch.h Pucker_PuckerToken.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh helpme_standalone.h molsurf.h CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -293,6 +293,7 @@ Exec_CompareEnergy.o : Exec_CompareEnergy.cpp Action.h ActionList.h ActionState. Exec_CompareTop.o : Exec_CompareTop.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CompareTop.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdAction.o : Exec_CrdAction.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdAction.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdOut.o : Exec_CrdOut.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdOut.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Exec_CrdTransform.o : Exec_CrdTransform.cpp Action.h ActionList.h ActionState.h Action_Align.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdTransform.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CreateSet.o : Exec_CreateSet.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CreateSet.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h RPNcalc.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFile.o : Exec_DataFile.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFile.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFilter.o : Exec_DataFilter.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFilter.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index 329aca2677..615b5ded3b 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -263,6 +263,7 @@ COMMON_SOURCES= \ Exec_CompareTop.cpp \ Exec_CrdAction.cpp \ Exec_CrdOut.cpp \ + Exec_CrdTransform.cpp \ Exec_CreateSet.cpp \ Exec_DataFile.cpp \ Exec_DataFilter.cpp \ From f0e5ef4d9e4d2c55dfff5ec2a443b86646ae5e2b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 10:16:25 -0400 Subject: [PATCH 11/75] Add initial rms calc when doing by brute force. Add crdtransform test. --- test/Test_RefineTrajectory/RunTest.sh | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index a463b58975..f9e4ef2f2f 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -13,24 +13,33 @@ Requires netcdf cat > cpptraj.in < cpptraj.in < Date: Thu, 14 Sep 2023 10:18:33 -0400 Subject: [PATCH 12/75] State not needed --- src/Exec_CrdTransform.cpp | 5 ++--- src/Exec_CrdTransform.h | 2 +- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 231b6233ab..e27e93e221 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -7,8 +7,7 @@ * tolerance is reached. Essentially the procedure described by * Klem et al. J. Chem. Theory Comput. 2022, 18, 3218−3230. */ -int Exec_CrdTransform::iterativeRmsRefinement(CpptrajState& State, - AtomMask const& maskIn, +int Exec_CrdTransform::iterativeRmsRefinement(AtomMask const& maskIn, bool useMass, double tolIn, DataSet_Coords* crdIn, @@ -108,7 +107,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) mask.MaskInfo(); // RMS iterative refinement - int err = iterativeRmsRefinement(State, mask, useMass, rmsTol, CRD, CRD); + int err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); if (err != 0) return CpptrajState::ERR; return CpptrajState::OK; diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index 9285ebfec5..1707ec3ce2 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -9,7 +9,7 @@ class Exec_CrdTransform : public Exec { DispatchObject* Alloc() const { return (DispatchObject*)new Exec_CrdTransform(); } RetType Execute(CpptrajState&, ArgList&); private: - int iterativeRmsRefinement(CpptrajState&, AtomMask const&, bool, double, + int iterativeRmsRefinement(AtomMask const&, bool, double, DataSet_Coords*, DataSet_Coords*) const; }; #endif From 1cb3a1da606903260b0a2b81b5e796d4484c24d0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 10:58:29 -0400 Subject: [PATCH 13/75] Fix bug in keep action that prevented it from working with crdaction --- src/Action_Keep.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Action_Keep.cpp b/src/Action_Keep.cpp index a70016acbf..1a4bba2e88 100644 --- a/src/Action_Keep.cpp +++ b/src/Action_Keep.cpp @@ -257,6 +257,7 @@ Action::RetType Action_Keep::DoAction(int frameNum, ActionFrame& frm) if (err == Action::OK) { keepFrame_.SetFrame(frm.Frm(), atomsToKeep_); frm.SetFrame( &keepFrame_ ); + err = Action::MODIFY_COORDS; } return err; From 4970dd9e233d25ab487322bab49716866ef47a1d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 11:11:26 -0400 Subject: [PATCH 14/75] Add normcoords --- src/Exec_CrdTransform.cpp | 108 +++++++++++++++++++++++++++++++++----- src/Exec_CrdTransform.h | 1 + 2 files changed, 97 insertions(+), 12 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index e27e93e221..5fb99019c5 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -1,6 +1,67 @@ #include "Exec_CrdTransform.h" #include "CpptrajStdio.h" -#include "Action_Align.h" +#include "Constants.h" +#include // std::max,min + +static inline void getMaxMin(Frame const& frmIn, Vec3& max, Vec3& min) { + for (int at = 0; at != frmIn.Natom(); at++) { + const double* xyz = frmIn.XYZ(at); + for (int i = 0; i != 3; i++) { + max[i] = std::max(max[i], xyz[i]); + min[i] = std::min(min[i], xyz[i]); + } + } +} + +/** Normalize coordinates between 0 and 1. */ +int Exec_CrdTransform::normalizeCoords(DataSet_Coords* crdIn, + DataSet_Coords* crdOut) +const +{ + mprintf("\tNormalize coordinates between 0 and 1.\n"); + mprintf("\tInput coords: %s\n", crdIn->legend()); + mprintf("\tOutput coords: %s\n", crdIn->legend()); + // Get max and min X Y and Z + Frame frmIn = crdIn->AllocateFrame(); + crdIn->GetFrame(0, frmIn); + Vec3 max( frmIn.XYZ(0) ); + Vec3 min( frmIn.XYZ(0) ); + getMaxMin(frmIn, max, min); + for (unsigned int idx = 1; idx < crdIn->Size(); idx++) { + crdIn->GetFrame(idx, frmIn); + getMaxMin(frmIn, max, min); + } + mprintf("\tMax: %g %g %g\n", max[0], max[1], max[2]); + mprintf("\tMin: %g %g %g\n", min[0], min[0], min[0]); + + Vec3 norm = max - min; + // Protect against bad values + bool hasBadValues = false; + static const char dirStr[] = { 'X', 'Y', 'Z' }; + for (int ii = 0; ii != 3; ii++) { + if (norm[ii] < 0) { + mprinterr("Error: Min value > max value for %c coordinate.\n", dirStr[ii]); + hasBadValues = true; + } + if (norm[ii] < Constants::SMALL) { + mprinterr("Error: Min value == max value for %c coordinate.\n", dirStr[ii]); + hasBadValues = true; + } + } + if (hasBadValues) return 1; + // Transform coords between 0 and 1 + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { + crdIn->GetFrame(idx, frmIn); + for (int crdidx = 0; crdidx < frmIn.size(); crdidx+=3) { + frmIn[crdidx ] = (frmIn[crdidx ] - min[0]) / norm[0]; + frmIn[crdidx+1] = (frmIn[crdidx+1] - min[1]) / norm[1]; + frmIn[crdidx+2] = (frmIn[crdidx+2] - min[2]) / norm[2]; + } + crdOut->SetCRD(idx, frmIn); + } + + return 0; +} /** Transform coordinates by RMS-fitting to an average structure, calculating * a new average, then RMS-fitting to that average and so on until a @@ -68,16 +129,33 @@ const // Exec_CrdTransform::Help() void Exec_CrdTransform::Help() const { - mprintf("\t [mask ] [mass] [rmstol ]\n"); + mprintf("\t\n" + "\t{ rmsrefine [mask ] [mass] [rmstol ] |\n" + "\t normcoords\n" + "\t}\n"); } // Exec_CrdTransform::Execute() Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) { - AtomMask mask( argIn.GetStringKey("mask") ); - bool useMass = argIn.hasKey("mass"); - double rmsTol = argIn.getKeyDouble("rmstol", 0.0001); - + AtomMask mask; + bool useMass = false; + double rmsTol = -1.0; + // Determine mode + enum ModeType { RMSREFINE = 0, NORMCOORDS, UNSPECIFIED }; + ModeType mode = UNSPECIFIED; + if (argIn.hasKey("rmsrefine")) { + mode = RMSREFINE; + mask.SetMaskString( argIn.GetStringKey("mask") ); + useMass = argIn.hasKey("mass"); + rmsTol = argIn.getKeyDouble("rmstol", 0.0001); + } else if (argIn.hasKey("normcoords")) { + mode = NORMCOORDS; + } else { + mprinterr("Error: Expected 'rmsrefine' or 'normcoords'\n"); + return CpptrajState::ERR; + } + // Get COORDS set std::string setname = argIn.GetStringNext(); if (setname.empty()) { @@ -100,14 +178,20 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) } // Set up mask - if (CRD->Top().SetupIntegerMask( mask )) { - mprinterr("Error: Could not set up mask.\n"); - return CpptrajState::ERR; + if (mask.MaskStringSet()) { + if (CRD->Top().SetupIntegerMask( mask )) { + mprinterr("Error: Could not set up mask.\n"); + return CpptrajState::ERR; + } + mask.MaskInfo(); } - mask.MaskInfo(); - // RMS iterative refinement - int err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); + int err = 0; + switch (mode) { + case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; + case NORMCOORDS : err = normalizeCoords(CRD, CRD); break; + default : err = 1; break; + } if (err != 0) return CpptrajState::ERR; return CpptrajState::OK; diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index 1707ec3ce2..23c23be029 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -11,5 +11,6 @@ class Exec_CrdTransform : public Exec { private: int iterativeRmsRefinement(AtomMask const&, bool, double, DataSet_Coords*, DataSet_Coords*) const; + int normalizeCoords(DataSet_Coords*, DataSet_Coords*) const; }; #endif From 6f754ecd6e85b84ee8278d1c40dc2cb6c8e4fc06 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 11:11:45 -0400 Subject: [PATCH 15/75] Update dependencies --- src/cpptrajdepend | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cpptrajdepend b/src/cpptrajdepend index d06b9682b0..818b0285e3 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -293,7 +293,7 @@ Exec_CompareEnergy.o : Exec_CompareEnergy.cpp Action.h ActionList.h ActionState. Exec_CompareTop.o : Exec_CompareTop.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CompareTop.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdAction.o : Exec_CrdAction.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdAction.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdOut.o : Exec_CrdOut.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdOut.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Exec_CrdTransform.o : Exec_CrdTransform.cpp Action.h ActionList.h ActionState.h Action_Align.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdTransform.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_CrdTransform.o : Exec_CrdTransform.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdTransform.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CreateSet.o : Exec_CreateSet.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CreateSet.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h RPNcalc.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFile.o : Exec_DataFile.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFile.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFilter.o : Exec_DataFilter.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFilter.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h From c3e85afff64dd9734b6d137e9200518a59e0775f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Sep 2023 11:12:02 -0400 Subject: [PATCH 16/75] Add mask to rms when doing refine. Add norm test. --- test/Test_RefineTrajectory/RunTest.sh | 15 ++++++++++++--- 1 file changed, 12 insertions(+), 3 deletions(-) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index f9e4ef2f2f..b8ed6953fc 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles cpptraj.in rms.dat +CleanFiles cpptraj.in rms.dat normcoords.crd INPUT='-i cpptraj.in' @@ -37,9 +37,18 @@ cat > cpptraj.in < cpptraj.in < Date: Fri, 15 Sep 2023 07:38:56 -0400 Subject: [PATCH 17/75] Add test saves --- test/Test_RefineTrajectory/RunTest.sh | 7 +- .../Test_RefineTrajectory/normcoords.crd.save | 6768 +++++++++++++++++ .../refinedcoords.crd.save | 6768 +++++++++++++++++ 3 files changed, 13541 insertions(+), 2 deletions(-) create mode 100644 test/Test_RefineTrajectory/normcoords.crd.save create mode 100644 test/Test_RefineTrajectory/refinedcoords.crd.save diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index b8ed6953fc..c4d8c2df30 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles cpptraj.in rms.dat normcoords.crd +CleanFiles cpptraj.in rms.dat refinedcoords.crd normcoords.crd INPUT='-i cpptraj.in' @@ -37,9 +37,11 @@ cat > cpptraj.in < cpptraj.in < Date: Mon, 18 Sep 2023 08:48:00 -0400 Subject: [PATCH 18/75] Use overall min/max for normalization --- src/Exec_CrdTransform.cpp | 27 +++++++++++++++++---------- 1 file changed, 17 insertions(+), 10 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 5fb99019c5..e56c215d56 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -24,17 +24,24 @@ const // Get max and min X Y and Z Frame frmIn = crdIn->AllocateFrame(); crdIn->GetFrame(0, frmIn); - Vec3 max( frmIn.XYZ(0) ); - Vec3 min( frmIn.XYZ(0) ); - getMaxMin(frmIn, max, min); + Vec3 xyzmax( frmIn.XYZ(0) ); + Vec3 xyzmin( frmIn.XYZ(0) ); + getMaxMin(frmIn, xyzmax, xyzmin); for (unsigned int idx = 1; idx < crdIn->Size(); idx++) { crdIn->GetFrame(idx, frmIn); - getMaxMin(frmIn, max, min); + getMaxMin(frmIn, xyzmax, xyzmin); } - mprintf("\tMax: %g %g %g\n", max[0], max[1], max[2]); - mprintf("\tMin: %g %g %g\n", min[0], min[0], min[0]); + mprintf("\tMax: %g %g %g\n", xyzmax[0], xyzmax[1], xyzmax[2]); + mprintf("\tMin: %g %g %g\n", xyzmin[0], xyzmin[0], xyzmin[0]); + // Choose the overall max and min + double max = xyzmax[0]; + max = std::max(max, xyzmax[1]); + max = std::max(max, xyzmax[2]); + double min = xyzmin[0]; + min = std::min(min, xyzmin[1]); + min = std::min(min, xyzmin[2]); - Vec3 norm = max - min; + Vec3 norm( max - min ); // Protect against bad values bool hasBadValues = false; static const char dirStr[] = { 'X', 'Y', 'Z' }; @@ -53,9 +60,9 @@ const for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { crdIn->GetFrame(idx, frmIn); for (int crdidx = 0; crdidx < frmIn.size(); crdidx+=3) { - frmIn[crdidx ] = (frmIn[crdidx ] - min[0]) / norm[0]; - frmIn[crdidx+1] = (frmIn[crdidx+1] - min[1]) / norm[1]; - frmIn[crdidx+2] = (frmIn[crdidx+2] - min[2]) / norm[2]; + frmIn[crdidx ] = (frmIn[crdidx ] - min) / norm[0]; + frmIn[crdidx+1] = (frmIn[crdidx+1] - min) / norm[1]; + frmIn[crdidx+2] = (frmIn[crdidx+2] - min) / norm[2]; } crdOut->SetCRD(idx, frmIn); } From 06cb60c475d2aa73e6205e4bc7c10bf7aecaafdd Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 08:54:40 -0400 Subject: [PATCH 19/75] Update for normalizing with overall min and max --- .../Test_RefineTrajectory/normcoords.crd.save | 13534 ++++++++-------- 1 file changed, 6767 insertions(+), 6767 deletions(-) diff --git a/test/Test_RefineTrajectory/normcoords.crd.save b/test/Test_RefineTrajectory/normcoords.crd.save index ee0c147d72..21fd1362f1 100644 --- a/test/Test_RefineTrajectory/normcoords.crd.save +++ b/test/Test_RefineTrajectory/normcoords.crd.save @@ -1,6768 +1,6768 @@ Cpptraj Generated trajectory - 0.455 0.777 0.833 0.491 0.764 0.822 0.455 0.781 0.874 0.428 - 0.757 0.820 0.448 0.813 0.809 0.405 0.822 0.814 0.483 0.842 - 0.838 0.465 0.849 0.878 0.482 0.868 0.816 0.539 0.833 0.846 - 0.546 0.847 0.879 0.467 0.811 0.750 0.430 0.811 0.715 0.519 - 0.815 0.731 0.549 0.816 0.761 0.542 0.819 0.677 0.525 0.842 - 0.656 0.606 0.824 0.675 0.626 0.799 0.690 0.615 0.844 0.705 - 0.629 0.835 0.621 0.619 0.868 0.598 0.598 0.890 0.617 0.654 - 0.870 0.553 0.656 0.892 0.529 0.687 0.839 0.550 0.727 0.831 - 0.510 0.745 0.850 0.481 0.747 0.795 0.508 0.778 0.789 0.478 - 0.724 0.768 0.541 0.735 0.741 0.531 0.682 0.777 0.579 0.665 - 0.757 0.607 0.663 0.813 0.584 0.526 0.789 0.636 0.515 0.799 - 0.589 0.523 0.756 0.659 0.523 0.753 0.700 0.509 0.723 0.631 - 0.527 0.725 0.591 0.530 0.691 0.665 0.510 0.666 0.651 0.590 - 0.681 0.649 0.589 0.664 0.613 0.616 0.706 0.644 0.610 0.666 - 0.681 0.523 0.698 0.721 0.552 0.684 0.739 0.448 0.715 0.620 - 0.414 0.710 0.657 0.433 0.713 0.567 0.466 0.711 0.541 0.380 - 0.699 0.548 0.355 0.691 0.584 0.348 0.726 0.513 0.307 0.713 - 0.508 0.366 0.723 0.472 0.341 0.765 0.526 0.371 0.792 0.503 - 0.405 0.788 0.475 0.348 0.825 0.517 0.362 0.850 0.511 0.306 - 0.820 0.556 0.270 0.846 0.579 0.272 0.874 0.569 0.226 0.832 - 0.611 0.191 0.849 0.620 0.216 0.795 0.615 0.185 0.786 0.644 - 0.251 0.770 0.590 0.243 0.742 0.600 0.296 0.782 0.558 0.383 - 0.662 0.520 0.356 0.635 0.536 0.418 0.660 0.478 0.439 0.683 - 0.468 0.428 0.629 0.443 0.409 0.608 0.468 0.392 0.624 0.393 - 0.403 0.640 0.358 0.351 0.631 0.410 0.389 0.585 0.370 0.432 - 0.577 0.361 0.366 0.594 0.334 0.359 0.558 0.407 0.375 0.549 - 0.453 0.315 0.544 0.392 0.490 0.623 0.431 0.522 0.648 0.416 - 0.506 0.589 0.441 0.479 0.573 0.460 0.561 0.574 0.430 0.586 - 0.594 0.410 0.593 0.565 0.482 0.627 0.547 0.470 0.564 0.552 - 0.510 0.624 0.597 0.507 0.651 0.619 0.480 0.633 0.596 0.561 - 0.612 0.579 0.587 0.660 0.615 0.575 0.555 0.541 0.393 0.515 - 0.521 0.400 0.595 0.534 0.356 0.633 0.546 0.362 0.593 0.503 - 0.320 0.625 0.504 0.289 0.555 0.506 0.295 0.595 0.466 0.347 - 0.565 0.458 0.385 0.633 0.443 0.327 0.663 0.452 0.301 0.640 - 0.405 0.341 0.602 0.391 0.354 0.665 0.384 0.292 0.636 0.385 - 0.258 0.673 0.356 0.303 0.718 0.399 0.268 0.756 0.393 0.292 - 0.718 0.428 0.260 0.731 0.378 0.215 0.701 0.384 0.183 0.725 - 0.350 0.227 0.791 0.383 0.193 0.806 0.357 0.178 0.820 0.391 - 0.225 0.792 0.408 0.146 0.787 0.431 0.166 0.832 0.408 0.133 - 0.763 0.404 0.117 0.681 0.405 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0.440 0.435 0.288 0.421 0.383 0.261 0.426 0.373 0.290 + 0.393 0.393 0.316 0.428 0.353 0.340 0.415 0.363 0.322 0.457 + 0.351 0.304 0.412 0.318 0.325 0.411 0.300 0.294 0.387 0.321 + 0.284 0.427 0.307 0.381 0.467 0.472 0.402 0.445 0.458 0.393 + 0.487 0.499 0.375 0.504 0.512 0.429 0.485 0.517 0.448 0.476 + 0.496 0.440 0.522 0.532 0.426 0.532 0.556 0.437 0.542 0.510 + 0.479 0.527 0.545 0.491 0.532 0.579 0.472 0.534 0.601 0.528 + 0.535 0.581 0.544 0.535 0.603 0.542 0.531 0.546 0.577 0.522 + 0.534 0.600 0.523 0.552 0.585 0.516 0.497 0.611 0.511 0.485 + 0.555 0.516 0.473 0.557 0.510 0.444 0.520 0.518 0.486 0.497 + 0.514 0.467 0.512 0.526 0.522 0.432 0.455 0.545 0.413 0.461 + 0.573 0.454 0.427 0.541 0.470 0.422 0.519 0.459 0.402 0.571 + 0.449 0.415 0.595 0.440 0.365 0.565 0.458 0.349 0.547 0.436 + 0.343 0.600 0.463 0.341 0.611 0.419 0.358 0.619 0.423 0.317 + 0.594 0.405 0.371 0.551 0.408 0.365 0.526 0.500 0.395 0.575 + 0.516 0.377 0.552 0.514 0.408 0.606 0.498 0.423 0.622 0.551 + 0.404 0.620 0.568 0.396 0.596 0.566 0.440 0.632 0.552 0.449 + 0.656 0.561 0.461 0.612 0.607 0.438 0.636 0.632 0.436 0.610 + 0.625 0.438 0.582 0.667 0.439 0.624 0.689 0.441 0.607 0.665 + 0.443 0.661 0.690 0.448 0.689 0.718 0.450 0.681 0.680 0.447 + 0.726 0.699 0.450 0.748 0.643 0.441 0.734 0.634 0.443 0.762 + 0.616 0.438 0.707 0.588 0.431 0.712 0.627 0.441 0.670 0.557 + 0.372 0.645 0.533 0.360 0.666 0.590 0.358 0.640 0.604 0.365 + 0.618 0.600 0.321 0.652 0.578 0.304 0.661 0.618 0.300 0.622 + 0.629 0.275 0.632 0.641 0.314 0.609 0.592 0.290 0.591 0.581 + 0.314 0.578 0.571 0.272 0.603 0.609 0.271 0.558 0.625 0.249 + 0.570 0.629 0.290 0.546 0.578 0.262 0.533 0.563 0.286 0.524 + 0.560 0.245 0.549 0.591 0.242 0.501 0.571 0.231 0.486 0.605 + 0.259 0.485 0.608 0.224 0.513 0.626 0.322 0.684 0.616 0.319 + 0.716 0.660 0.333 0.676 0.666 0.339 0.650 0.687 0.346 0.703 + 0.705 0.324 0.711 0.704 0.367 0.691 0.673 0.357 0.726 From b7644613a8779c7344455a9b29107149fd142e99 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 08:55:38 -0400 Subject: [PATCH 20/75] Change test name --- test/Test_RefineTrajectory/RunTest.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index c4d8c2df30..894b10ebd3 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -31,7 +31,7 @@ for i=0;i<10;i++ done list EOF -RunCpptraj "$TESTNAME, using loop" +RunCpptraj "$TESTNAME, RMS refinement using loop" cat > cpptraj.in < Date: Mon, 18 Sep 2023 09:00:27 -0400 Subject: [PATCH 21/75] Actually test the brute-force refinement --- test/Test_RefineTrajectory/RunTest.sh | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index 894b10ebd3..8e6c5f40b1 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -22,16 +22,19 @@ run crdaction R0 rms Rinit ref [FIRST] out rms.dat !@H= # Loop over references -for i=0;i<10;i++ +for i=0;i<9;i++ j = \$i + 1 rms ref R\$i !@H= average crdset R\$j + trajout looprefined.crd run crdaction R\$j rms R\$i.\$j ref R\$i out rms.dat !@H= done +#crdout R\$j looprefined.crd list EOF RunCpptraj "$TESTNAME, RMS refinement using loop" +DoTest refinedcoords.crd.save looprefined.crd -a 0.002 cat > cpptraj.in < Date: Mon, 18 Sep 2023 09:49:40 -0400 Subject: [PATCH 22/75] Put each test in a separate function --- test/Test_RefineTrajectory/RunTest.sh | 45 +++++++++++++++++++++------ 1 file changed, 36 insertions(+), 9 deletions(-) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index 8e6c5f40b1..4a95ce1c19 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -10,7 +10,9 @@ TESTNAME='Trajectory refinement tests' Requires netcdf -cat > cpptraj.in < cpptraj.in < cpptraj.in < cpptraj.in < cpptraj.in < cpptraj.in < cpptraj.in < Date: Mon, 18 Sep 2023 09:50:02 -0400 Subject: [PATCH 23/75] Start trim outliers functionality --- src/Exec_CrdTransform.cpp | 86 +++++++++++++++++++++++++++++++++++---- src/Exec_CrdTransform.h | 10 +++++ 2 files changed, 89 insertions(+), 7 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index e56c215d56..6a9b03700e 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -2,7 +2,9 @@ #include "CpptrajStdio.h" #include "Constants.h" #include // std::max,min +#include // floor +/// Get the minimum and maximum coordinates in a given frame, store in min and max static inline void getMaxMin(Frame const& frmIn, Vec3& max, Vec3& min) { for (int at = 0; at != frmIn.Natom(); at++) { const double* xyz = frmIn.XYZ(at); @@ -15,7 +17,7 @@ static inline void getMaxMin(Frame const& frmIn, Vec3& max, Vec3& min) { /** Normalize coordinates between 0 and 1. */ int Exec_CrdTransform::normalizeCoords(DataSet_Coords* crdIn, - DataSet_Coords* crdOut) + DataSet_Coords* crdOut) const { mprintf("\tNormalize coordinates between 0 and 1.\n"); @@ -132,13 +134,76 @@ const return 0; } - + +const char* Exec_CrdTransform::TrimMetricStr_[] = { + "MSD", "RR", "JT", "SM", "No metric" +}; + +const char* Exec_CrdTransform::CriterionStr_[] = { + "comp_sim", "sim_to_medioid", "No criterion" +}; + +/** Trim a desired percentage of outliers (most dissimilar) from the COORDS + * data set by calculating the largest complement similarity. + */ +int Exec_CrdTransform::trimOutliers(int n_trimmed, double cutoffIn, + TrimMetricType metric, + CriterionType criterion, + DataSet_Coords* crdIn, + DataSet_Coords* crdOut) +const +{ + mprintf("\tTrimming outliers.\n"); + mprintf("\tUsing metric: %s\n", TrimMetricStr_[metric]); + mprintf("\tCriterion: %s\n", CriterionStr_[criterion]); + unsigned int Ncoords = crdIn->Top().Natom() * 3; + unsigned int Nelements = crdIn->Size() * Ncoords; + mprintf("\t'%s' has %u total elements.\n", crdIn->legend(), Nelements); + // Specify n_trimmed or cutoff, but not both. + if (n_trimmed < 0 && cutoffIn < 0) { + mprinterr("Internal Error: Must specify either number to trim or cutoff.\n"); + return 1; + } + if (n_trimmed >= 0 && cutoffIn > 0) { + mprinterr("Error: Must specify either number to trim or cutoff, but not both.\n"); + return 1; + } + int cutoff; + if (n_trimmed >= 0) { + cutoff = n_trimmed; + mprintf("\t# to trim: %i\n", n_trimmed); + } else { + cutoff = (int)(floor(Nelements * cutoffIn)); + mprintf("\tFraction of outliers to remove: %f\n", cutoffIn); + } + mprintf("\tUsing cutoff value: %i\n", cutoff); + + if (criterion == COMP_SIM) { + // Comp sim + std::vector c_sum( Ncoords, 0.0 ); + std::vector sq_sum_total( Ncoords, 0.0 ); + Frame frmIn = crdIn->AllocateFrame(); + // Get sum and sum squares for each coordinate + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { + crdIn->GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { + c_sum[icrd] = frmIn[icrd]; + sq_sum_total[icrd] = frmIn[icrd] * frmIn[icrd]; + } + } + } + + return 0; +} + + // Exec_CrdTransform::Help() void Exec_CrdTransform::Help() const { mprintf("\t\n" "\t{ rmsrefine [mask ] [mass] [rmstol ] |\n" - "\t normcoords\n" + "\t normcoords |\n" + "\t trim\n" "\t}\n"); } @@ -148,8 +213,10 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) AtomMask mask; bool useMass = false; double rmsTol = -1.0; + int n_trimmed = -1; + double cutoff = -1.0; // Determine mode - enum ModeType { RMSREFINE = 0, NORMCOORDS, UNSPECIFIED }; + enum ModeType { RMSREFINE = 0, NORMCOORDS, TRIM, UNSPECIFIED }; ModeType mode = UNSPECIFIED; if (argIn.hasKey("rmsrefine")) { mode = RMSREFINE; @@ -158,8 +225,12 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) rmsTol = argIn.getKeyDouble("rmstol", 0.0001); } else if (argIn.hasKey("normcoords")) { mode = NORMCOORDS; + } else if (argIn.hasKey("trim")) { + mode = TRIM; + n_trimmed = argIn.getKeyInt("ntrimmed", -1); + cutoff = argIn.getKeyDouble("cutoff", -1.0); } else { - mprinterr("Error: Expected 'rmsrefine' or 'normcoords'\n"); + mprinterr("Error: Expected 'trim', 'rmsrefine', or 'normcoords'\n"); return CpptrajState::ERR; } @@ -195,9 +266,10 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) int err = 0; switch (mode) { - case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; + case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; case NORMCOORDS : err = normalizeCoords(CRD, CRD); break; - default : err = 1; break; + case TRIM : err = trimOutliers(n_trimmed, cutoff, NO_METRIC, NO_CRITERION, CRD, CRD); break; + default : err = 1; break; } if (err != 0) return CpptrajState::ERR; diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index 23c23be029..e7420779bc 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -9,8 +9,18 @@ class Exec_CrdTransform : public Exec { DispatchObject* Alloc() const { return (DispatchObject*)new Exec_CrdTransform(); } RetType Execute(CpptrajState&, ArgList&); private: + enum TrimMetricType { MSD = 0, RR, JT, SM, NO_METRIC }; + enum CriterionType { COMP_SIM = 0, ///< Remove most dissimilar objects based on complement similarity + SIM_TO_MEDIOID, ///< Remove most dissimilar objects based on similarity to medioid. + NO_CRITERION }; + + static const char* TrimMetricStr_[]; + static const char* CriterionStr_[]; + int iterativeRmsRefinement(AtomMask const&, bool, double, DataSet_Coords*, DataSet_Coords*) const; int normalizeCoords(DataSet_Coords*, DataSet_Coords*) const; + int trimOutliers(int, double, TrimMetricType, CriterionType, + DataSet_Coords*, DataSet_Coords*) const; }; #endif From 469ffde96dde996a1431df011a8e4534b7b113e2 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 10:29:50 -0400 Subject: [PATCH 24/75] Start ExtendedSimilarity class --- src/ExtendedSimilarity.cpp | 21 +++++++++++++++++++++ src/ExtendedSimilarity.h | 30 ++++++++++++++++++++++++++++++ 2 files changed, 51 insertions(+) create mode 100644 src/ExtendedSimilarity.cpp create mode 100644 src/ExtendedSimilarity.h diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp new file mode 100644 index 0000000000..472a68b46e --- /dev/null +++ b/src/ExtendedSimilarity.cpp @@ -0,0 +1,21 @@ +#include "ExtendedSimilarity.h" + +/** CONSTRUCTOR */ +ExtendedSimilarity::ExtendedSimilarity() +{} + +/** Strings corresponding to MetricType */ +const char* ExtendedSimilarity::MetricStr_[] = { + "Mean-squared deviation", + "Bhattacharyya's U coefficient", + "Faiman's coefficient", + "Gleason's coefficient", + "Jaccard's coefficient", + "Jaccard-Tanimoto coefficient", + "Rogers-Tanimoto coefficient", + "Russell-Rao coefficient", + "", + "Sokal-Sneath 1 coefficient", + "Sokal-Sneath 2 coefficient", + "No metric" +}; diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h new file mode 100644 index 0000000000..2f5279b744 --- /dev/null +++ b/src/ExtendedSimilarity.h @@ -0,0 +1,30 @@ +#ifndef INC_EXTENDED_SIMILARITY_H +#define INC_EXTENDED_SIMILARITY_H +#include +/// Implements extended similarity comparisons +class ExtendedSimilarity { + public: + /// Metric types + enum MetricType { MSD = 0, ///< Mean-squared deviation + BUB, ///< Bhattacharyya's U coefficient + FAI, ///< Faiman's coefficient + GLE, ///< Gleason's coefficient + JA, ///< Jaccard's coefficient + JT, ///< Jaccard-Tanimoto coefficient + RT, ///< Rogers-Tanimoto coefficient + RR, ///< Russell-Rao coefficient + SM, ///< Simpson's coefficient + SS1, ///< Sokal-Sneath 1 coefficient + SS2, ///< Sokal-Sneath 2 coefficient + NO_METRIC }; + /// CONSTRUCTOR + ExtendedSimilarity(); + private: + typedef std::vector Darray; + + static const char* MetricStr_[]; + + Darray c_sum_; ///< Hold sum over samples of each feature + Darray sq_sum_; ///< Hold sum of squares over samples of each feature +}; +#endif From f108be6d9e7e316913d0f9e2ea6fb2a8c3e22200 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 10:40:59 -0400 Subject: [PATCH 25/75] Start comparison for COORDS set --- src/ExtendedSimilarity.cpp | 30 +++++++++++++++++++++++++++++- src/ExtendedSimilarity.h | 12 +++++++++--- 2 files changed, 38 insertions(+), 4 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 472a68b46e..57df76aa16 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -1,4 +1,5 @@ #include "ExtendedSimilarity.h" +#include "DataSet_Coords.h" /** CONSTRUCTOR */ ExtendedSimilarity::ExtendedSimilarity() @@ -14,8 +15,35 @@ const char* ExtendedSimilarity::MetricStr_[] = { "Jaccard-Tanimoto coefficient", "Rogers-Tanimoto coefficient", "Russell-Rao coefficient", - "", + "Simpson's coefficient", "Sokal-Sneath 1 coefficient", "Sokal-Sneath 2 coefficient", "No metric" }; + +/** \return Extended comparison value for COORDS set. */ +double ExtendedSimilarity::Comparison(DataSet_Coords& crdIn, MetricType metricIn) +const +{ + unsigned int Ncoords = crdIn.Top().Natom() * 3; + //unsigned int Nelements = crdIn.Size() * Ncoords; + Darray c_sum( Ncoords, 0.0 ); + Darray sq_sum_total( Ncoords, 0.0 ); + Frame frmIn = crdIn.AllocateFrame(); + // Get sum and sum squares for each coordinate + for (unsigned int idx = 0; idx < crdIn.Size(); idx++) { + crdIn.GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { + c_sum[icrd] = frmIn[icrd]; + sq_sum_total[icrd] = frmIn[icrd] * frmIn[icrd]; + } + } + return ExtendedSimilarity::Comparison(c_sum, sq_sum_total, metricIn); +} + +/** \return Extended comparison value. */ +double ExtendedSimilarity::Comparison(Darray const& c_sum, Darray const& sq_sum, MetricType metricIn) +const +{ + return 0; +} diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 2f5279b744..46ce00a066 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -1,9 +1,12 @@ #ifndef INC_EXTENDED_SIMILARITY_H #define INC_EXTENDED_SIMILARITY_H #include +// Fwd declares +class DataSet_Coords; /// Implements extended similarity comparisons class ExtendedSimilarity { public: + typedef std::vector Darray; /// Metric types enum MetricType { MSD = 0, ///< Mean-squared deviation BUB, ///< Bhattacharyya's U coefficient @@ -19,12 +22,15 @@ class ExtendedSimilarity { NO_METRIC }; /// CONSTRUCTOR ExtendedSimilarity(); + /// \return Extended comparison value for given COORDS set TODO c_threshold, w_factor + double Comparison(DataSet_Coords&, MetricType) const; + /// \return Extended comparison value for given arrays + double Comparison(Darray const&, Darray const&, MetricType) const; private: - typedef std::vector Darray; static const char* MetricStr_[]; - Darray c_sum_; ///< Hold sum over samples of each feature - Darray sq_sum_; ///< Hold sum of squares over samples of each feature + //Darray c_sum_; ///< Hold sum over samples of each feature + //Darray sq_sum_; ///< Hold sum of squares over samples of each feature }; #endif From 9a6825e23224c2634b7f1db6207d90e08559743c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 10:58:33 -0400 Subject: [PATCH 26/75] Add MSD --- src/ExtendedSimilarity.cpp | 42 ++++++++++++++++++++++++++++++++++---- src/ExtendedSimilarity.h | 4 +++- 2 files changed, 41 insertions(+), 5 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 57df76aa16..f40b73c734 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -1,5 +1,6 @@ #include "ExtendedSimilarity.h" #include "DataSet_Coords.h" +#include "CpptrajStdio.h" /** CONSTRUCTOR */ ExtendedSimilarity::ExtendedSimilarity() @@ -26,7 +27,7 @@ double ExtendedSimilarity::Comparison(DataSet_Coords& crdIn, MetricType metricIn const { unsigned int Ncoords = crdIn.Top().Natom() * 3; - //unsigned int Nelements = crdIn.Size() * Ncoords; + unsigned int Nelements = crdIn.Size() * Ncoords; Darray c_sum( Ncoords, 0.0 ); Darray sq_sum_total( Ncoords, 0.0 ); Frame frmIn = crdIn.AllocateFrame(); @@ -38,12 +39,45 @@ const sq_sum_total[icrd] = frmIn[icrd] * frmIn[icrd]; } } - return ExtendedSimilarity::Comparison(c_sum, sq_sum_total, metricIn); + return ExtendedSimilarity::Comparison(c_sum, sq_sum_total, metricIn, + Nelements-1, crdIn.Top().Natom()); } /** \return Extended comparison value. */ -double ExtendedSimilarity::Comparison(Darray const& c_sum, Darray const& sq_sum, MetricType metricIn) +double ExtendedSimilarity::Comparison(Darray const& c_sum, Darray const& sq_sum, MetricType metricIn, + unsigned int Nelements, unsigned int Natoms) const { - return 0; + if (c_sum.size() != sq_sum.size()) { + mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Array sizes are not equal.\n"); + return 0; + } + double val = 0; + switch (metricIn) { + case MSD : val = msd_condensed(c_sum, sq_sum, Nelements, Natoms); break; + default: + mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", + MetricStr_[metricIn]); + } + + return val; +} + +/** Mean-squared deviation + * \param c_sum (Natoms*3) Column sum of the data + * \param sq_sum (Natoms*3) Column sum of the squared data + * \param Nelements Number of data points + * \param Natoms Number of atoms in the system + */ +double ExtendedSimilarity::msd_condensed(Darray const& c_sum, Darray const& sq_sum, unsigned int Nelements, unsigned int Natoms) +const +{ + //msd = np.sum(2 * (N * sq_sum - c_sum ** 2)) / (N * (N - 1)) + double msd = 0; + for (unsigned int idx = 0; idx != c_sum.size(); idx++) + msd += (2 * (Nelements * sq_sum[idx] - (c_sum[idx] * c_sum[idx]))); + msd /= ((double)Nelements / (double(Nelements-1))); + //norm_msd = msd / N_atoms + msd /= Natoms; + return msd; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 46ce00a066..e79ead968a 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -25,11 +25,13 @@ class ExtendedSimilarity { /// \return Extended comparison value for given COORDS set TODO c_threshold, w_factor double Comparison(DataSet_Coords&, MetricType) const; /// \return Extended comparison value for given arrays - double Comparison(Darray const&, Darray const&, MetricType) const; + double Comparison(Darray const&, Darray const&, MetricType, unsigned int, unsigned int) const; private: static const char* MetricStr_[]; + double msd_condensed(Darray const&, Darray const&, unsigned int, unsigned int) const; + //Darray c_sum_; ///< Hold sum over samples of each feature //Darray sq_sum_; ///< Hold sum of squares over samples of each feature }; From d830b5f1cd0a2e314e88aa71c3911022f9c272d6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 12:13:41 -0400 Subject: [PATCH 27/75] Dont do the direct coords comparison in extended similarity yet. Start doing the MSD comparison from crdtransform. --- src/Exec_CrdTransform.cpp | 25 +++++++++++++++++++------ src/Exec_CrdTransform.h | 7 ++++--- src/ExtendedSimilarity.cpp | 9 +++++++-- src/ExtendedSimilarity.h | 4 +++- src/cpptrajdepend | 5 +++-- src/cpptrajfiles | 1 + 6 files changed, 37 insertions(+), 14 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 6a9b03700e..73575b266d 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -135,9 +135,9 @@ const return 0; } -const char* Exec_CrdTransform::TrimMetricStr_[] = { - "MSD", "RR", "JT", "SM", "No metric" -}; +//const char* Exec_CrdTransform::TrimMetricStr_[] = { +// "MSD", "RR", "JT", "SM", "No metric" +//}; const char* Exec_CrdTransform::CriterionStr_[] = { "comp_sim", "sim_to_medioid", "No criterion" @@ -147,14 +147,14 @@ const char* Exec_CrdTransform::CriterionStr_[] = { * data set by calculating the largest complement similarity. */ int Exec_CrdTransform::trimOutliers(int n_trimmed, double cutoffIn, - TrimMetricType metric, + ExtendedSimilarity::MetricType metric, CriterionType criterion, DataSet_Coords* crdIn, DataSet_Coords* crdOut) const { mprintf("\tTrimming outliers.\n"); - mprintf("\tUsing metric: %s\n", TrimMetricStr_[metric]); + mprintf("\tUsing metric: %s\n", ExtendedSimilarity::metricStr(metric)); mprintf("\tCriterion: %s\n", CriterionStr_[criterion]); unsigned int Ncoords = crdIn->Top().Natom() * 3; unsigned int Nelements = crdIn->Size() * Ncoords; @@ -191,6 +191,19 @@ const sq_sum_total[icrd] = frmIn[icrd] * frmIn[icrd]; } } + // For each frame, get the comp. similarity + std::vector c_arr(Ncoords, 0.0); + std::vector sq_arr(Ncoords, 0.0); + ExtendedSimilarity ExtSim; + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { + crdIn->GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { + c_arr[icrd] = c_sum[icrd] - frmIn[icrd]; + sq_arr[icrd] = sq_sum_total[icrd] - (frmIn[icrd]*frmIn[icrd]); + double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nelements-1, crdIn->Top().Natom()); + } + } + } return 0; @@ -268,7 +281,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) switch (mode) { case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; case NORMCOORDS : err = normalizeCoords(CRD, CRD); break; - case TRIM : err = trimOutliers(n_trimmed, cutoff, NO_METRIC, NO_CRITERION, CRD, CRD); break; + case TRIM : err = trimOutliers(n_trimmed, cutoff, ExtendedSimilarity::NO_METRIC, NO_CRITERION, CRD, CRD); break; default : err = 1; break; } if (err != 0) return CpptrajState::ERR; diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index e7420779bc..b70204d428 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -1,6 +1,7 @@ #ifndef INC_EXEC_CRDTRANSFORM_H #define INC_EXEC_CRDTRANSFORM_H #include "Exec.h" +#include "ExtendedSimilarity.h" /// Used to transform/condition coordinates class Exec_CrdTransform : public Exec { public: @@ -9,18 +10,18 @@ class Exec_CrdTransform : public Exec { DispatchObject* Alloc() const { return (DispatchObject*)new Exec_CrdTransform(); } RetType Execute(CpptrajState&, ArgList&); private: - enum TrimMetricType { MSD = 0, RR, JT, SM, NO_METRIC }; +// enum TrimMetricType { MSD = 0, RR, JT, SM, NO_METRIC }; enum CriterionType { COMP_SIM = 0, ///< Remove most dissimilar objects based on complement similarity SIM_TO_MEDIOID, ///< Remove most dissimilar objects based on similarity to medioid. NO_CRITERION }; - static const char* TrimMetricStr_[]; +// static const char* TrimMetricStr_[]; static const char* CriterionStr_[]; int iterativeRmsRefinement(AtomMask const&, bool, double, DataSet_Coords*, DataSet_Coords*) const; int normalizeCoords(DataSet_Coords*, DataSet_Coords*) const; - int trimOutliers(int, double, TrimMetricType, CriterionType, + int trimOutliers(int, double, ExtendedSimilarity::MetricType, CriterionType, DataSet_Coords*, DataSet_Coords*) const; }; #endif diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index f40b73c734..25ca1d9fa8 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -22,8 +22,13 @@ const char* ExtendedSimilarity::MetricStr_[] = { "No metric" }; +/** \return Character string corresponding to given metric type. */ +const char* ExtendedSimilarity::metricStr(MetricType m) { + return MetricStr_[m]; +} + /** \return Extended comparison value for COORDS set. */ -double ExtendedSimilarity::Comparison(DataSet_Coords& crdIn, MetricType metricIn) +/*double ExtendedSimilarity::Comparison(DataSet_Coords& crdIn, MetricType metricIn) const { unsigned int Ncoords = crdIn.Top().Natom() * 3; @@ -41,7 +46,7 @@ const } return ExtendedSimilarity::Comparison(c_sum, sq_sum_total, metricIn, Nelements-1, crdIn.Top().Natom()); -} +}*/ /** \return Extended comparison value. */ double ExtendedSimilarity::Comparison(Darray const& c_sum, Darray const& sq_sum, MetricType metricIn, diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index e79ead968a..43060bd561 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -22,8 +22,10 @@ class ExtendedSimilarity { NO_METRIC }; /// CONSTRUCTOR ExtendedSimilarity(); + /// \return Char string corresponding to given MetricType + static const char* metricStr(MetricType); /// \return Extended comparison value for given COORDS set TODO c_threshold, w_factor - double Comparison(DataSet_Coords&, MetricType) const; + //double Comparison(DataSet_Coords&, MetricType) const; /// \return Extended comparison value for given arrays double Comparison(Darray const&, Darray const&, MetricType, unsigned int, unsigned int) const; private: diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 818b0285e3..a1318895b0 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -186,7 +186,7 @@ ClusterMap.o : ClusterMap.cpp AssociatedData.h ClusterMap.h Constants.h CpptrajF Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_AvgBox.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_Keep.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiPucker.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_ToroidalDiffusion.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_CalcDiffusion.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_TICA.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h Cluster/Algorithm.h Cluster/BestReps.h Cluster/CentroidArray.h Cluster/Cframes.h Cluster/Control.h Cluster/DrawGraph.h Cluster/List.h Cluster/Metric.h Cluster/MetricArray.h Cluster/Node.h Cluster/Sieve.h Cluster/Silhouette.h ClusterMap.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DiffusionResults.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Ewald.h EwaldOptions.h Ewald_ParticleMesh.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareClusters.h Exec_CompareEnergy.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CrdTransform.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_Flatten.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_HmassRepartition.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_ParseTiming.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_Random.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h GIST_PME.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Pucker.h Pucker_PuckerMask.h Pucker_PuckerSearch.h Pucker_PuckerToken.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh helpme_standalone.h molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_AvgBox.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_Keep.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiPucker.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_ToroidalDiffusion.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_CalcDiffusion.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_TICA.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h Cluster/Algorithm.h Cluster/BestReps.h Cluster/CentroidArray.h Cluster/Cframes.h Cluster/Control.h Cluster/DrawGraph.h Cluster/List.h Cluster/Metric.h Cluster/MetricArray.h Cluster/Node.h Cluster/Sieve.h Cluster/Silhouette.h ClusterMap.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DiffusionResults.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Ewald.h EwaldOptions.h Ewald_ParticleMesh.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareClusters.h Exec_CompareEnergy.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CrdTransform.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_Flatten.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_HmassRepartition.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_ParseTiming.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_Random.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h ExtendedSimilarity.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h GIST_PME.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Pucker.h Pucker_PuckerMask.h Pucker_PuckerSearch.h Pucker_PuckerToken.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh helpme_standalone.h molsurf.h CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -293,7 +293,7 @@ Exec_CompareEnergy.o : Exec_CompareEnergy.cpp Action.h ActionList.h ActionState. Exec_CompareTop.o : Exec_CompareTop.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CompareTop.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdAction.o : Exec_CrdAction.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdAction.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdOut.o : Exec_CrdOut.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdOut.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Exec_CrdTransform.o : Exec_CrdTransform.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdTransform.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_CrdTransform.o : Exec_CrdTransform.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdTransform.h ExtendedSimilarity.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CreateSet.o : Exec_CreateSet.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CreateSet.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h RPNcalc.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFile.o : Exec_DataFile.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFile.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFilter.o : Exec_DataFilter.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFilter.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -333,6 +333,7 @@ Exec_Top.o : Exec_Top.cpp Action.h ActionList.h ActionState.h Analysis.h Analysi Exec_Traj.o : Exec_Traj.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Traj.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_UpdateParameters.o : Exec_UpdateParameters.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Parameters.h DataSet_Topology.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_UpdateParameters.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ViewRst.o : Exec_ViewRst.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h +ExtendedSimilarity.o : ExtendedSimilarity.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h Dimension.h ExtendedSimilarity.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h ExternalFxn.o : ExternalFxn.cpp Random.h FileIO_Bzip2.o : FileIO_Bzip2.cpp CpptrajStdio.h FileIO.h FileIO_Bzip2.h FileIO_Gzip.o : FileIO_Gzip.cpp CpptrajStdio.h FileIO.h FileIO_Gzip.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index 615b5ded3b..9fc856d8ed 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -303,6 +303,7 @@ COMMON_SOURCES= \ Exec_Traj.cpp \ Exec_UpdateParameters.cpp \ Exec_ViewRst.cpp \ + ExtendedSimilarity.cpp \ File_TempName.cpp \ FileIO_Bzip2.cpp \ FileIO_Gzip.cpp \ From f71fadf1bb73135622c7fb9fcf6f3971a42c62bd Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 12:30:06 -0400 Subject: [PATCH 28/75] Test trim. Not working yet --- src/Exec_CrdTransform.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 73575b266d..a22d53b1c7 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -200,8 +200,9 @@ const for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { c_arr[icrd] = c_sum[icrd] - frmIn[icrd]; sq_arr[icrd] = sq_sum_total[icrd] - (frmIn[icrd]*frmIn[icrd]); - double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nelements-1, crdIn->Top().Natom()); } + double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nelements-1, crdIn->Top().Natom()); + mprintf("DBG:\t[%14.8e %14.8e]\n", (double)idx, val); } } @@ -281,7 +282,8 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) switch (mode) { case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; case NORMCOORDS : err = normalizeCoords(CRD, CRD); break; - case TRIM : err = trimOutliers(n_trimmed, cutoff, ExtendedSimilarity::NO_METRIC, NO_CRITERION, CRD, CRD); break; + // TODO pass in criterion and metric + case TRIM : err = trimOutliers(n_trimmed, cutoff, ExtendedSimilarity::MSD, COMP_SIM, CRD, CRD); break; default : err = 1; break; } if (err != 0) return CpptrajState::ERR; From 1c2a55d7e0a9eaa905ce6d6e0339c05fddfb0081 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Sep 2023 14:10:19 -0400 Subject: [PATCH 29/75] Fix normalization and summation --- src/Exec_CrdTransform.cpp | 26 +++++++++++++++++++------- src/ExtendedSimilarity.cpp | 4 ++-- 2 files changed, 21 insertions(+), 9 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index a22d53b1c7..514dc67588 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -143,6 +143,13 @@ const char* Exec_CrdTransform::CriterionStr_[] = { "comp_sim", "sim_to_medioid", "No criterion" }; +static inline void printDarray(std::vector const& array) { + mprintf("["); + for (std::vector::const_iterator it = array.begin(); it != array.end(); ++it) + mprintf(" %f", *it); + mprintf("]\n"); +} + /** Trim a desired percentage of outliers (most dissimilar) from the COORDS * data set by calculating the largest complement similarity. */ @@ -157,8 +164,8 @@ const mprintf("\tUsing metric: %s\n", ExtendedSimilarity::metricStr(metric)); mprintf("\tCriterion: %s\n", CriterionStr_[criterion]); unsigned int Ncoords = crdIn->Top().Natom() * 3; - unsigned int Nelements = crdIn->Size() * Ncoords; - mprintf("\t'%s' has %u total elements.\n", crdIn->legend(), Nelements); + unsigned int Nframes = crdIn->Size(); + mprintf("\t'%s' has %u coordinates, %u frames.\n", crdIn->legend(), Ncoords, Nframes); // Specify n_trimmed or cutoff, but not both. if (n_trimmed < 0 && cutoffIn < 0) { mprinterr("Internal Error: Must specify either number to trim or cutoff.\n"); @@ -173,7 +180,7 @@ const cutoff = n_trimmed; mprintf("\t# to trim: %i\n", n_trimmed); } else { - cutoff = (int)(floor(Nelements * cutoffIn)); + cutoff = (int)(floor(Nframes * cutoffIn)); mprintf("\tFraction of outliers to remove: %f\n", cutoffIn); } mprintf("\tUsing cutoff value: %i\n", cutoff); @@ -187,10 +194,11 @@ const for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { crdIn->GetFrame(idx, frmIn); for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { - c_sum[icrd] = frmIn[icrd]; - sq_sum_total[icrd] = frmIn[icrd] * frmIn[icrd]; + c_sum[icrd] += frmIn[icrd]; + sq_sum_total[icrd] += frmIn[icrd] * frmIn[icrd]; } } + //printDarray(sq_sum_total); // For each frame, get the comp. similarity std::vector c_arr(Ncoords, 0.0); std::vector sq_arr(Ncoords, 0.0); @@ -201,8 +209,12 @@ const c_arr[icrd] = c_sum[icrd] - frmIn[icrd]; sq_arr[icrd] = sq_sum_total[icrd] - (frmIn[icrd]*frmIn[icrd]); } - double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nelements-1, crdIn->Top().Natom()); - mprintf("DBG:\t[%14.8e %14.8e]\n", (double)idx, val); + //mprintf("%u\n", Nframes-1); + //printDarray(sq_arr); + //printDarray(c_sum); + //mprintf("%i\n", crdIn->Top().Natom()); + double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nframes-1, crdIn->Top().Natom()); + mprintf("DBG:\t%u %.10f\n", idx, val); } } diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 25ca1d9fa8..89c255814e 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -71,7 +71,7 @@ const /** Mean-squared deviation * \param c_sum (Natoms*3) Column sum of the data * \param sq_sum (Natoms*3) Column sum of the squared data - * \param Nelements Number of data points + * \param Nelements Number of samples (frames) * \param Natoms Number of atoms in the system */ double ExtendedSimilarity::msd_condensed(Darray const& c_sum, Darray const& sq_sum, unsigned int Nelements, unsigned int Natoms) @@ -81,7 +81,7 @@ const double msd = 0; for (unsigned int idx = 0; idx != c_sum.size(); idx++) msd += (2 * (Nelements * sq_sum[idx] - (c_sum[idx] * c_sum[idx]))); - msd /= ((double)Nelements / (double(Nelements-1))); + msd /= ((double)Nelements * (double(Nelements-1))); //norm_msd = msd / N_atoms msd /= Natoms; return msd; From 5eb6319ef9cfad71f5b1bd217afa3273bddb80db Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 09:18:33 -0400 Subject: [PATCH 30/75] Redirect to a separate file for easier testing --- src/Exec_CrdTransform.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 514dc67588..1da266746b 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -203,6 +203,8 @@ const std::vector c_arr(Ncoords, 0.0); std::vector sq_arr(Ncoords, 0.0); ExtendedSimilarity ExtSim; + CpptrajFile dbg; + dbg.OpenWrite("test.cpptraj.out"); for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { crdIn->GetFrame(idx, frmIn); for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { @@ -214,9 +216,9 @@ const //printDarray(c_sum); //mprintf("%i\n", crdIn->Top().Natom()); double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nframes-1, crdIn->Top().Natom()); - mprintf("DBG:\t%u %.10f\n", idx, val); + dbg.Printf("%8u %16.8f\n", idx, val); } - + dbg.CloseFile(); } return 0; From aa0904b655380813c0ef9cd143338d17d0c8da77 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 09:55:39 -0400 Subject: [PATCH 31/75] Try to simplify passing in options --- src/Exec_CrdTransform.cpp | 8 +++++- src/ExtendedSimilarity.cpp | 54 ++++++++++++++++++++++++++++---------- src/ExtendedSimilarity.h | 23 +++++++++++++++- 3 files changed, 69 insertions(+), 16 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 1da266746b..1d0299c785 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -215,7 +215,13 @@ const //printDarray(sq_arr); //printDarray(c_sum); //mprintf("%i\n", crdIn->Top().Natom()); - double val = ExtSim.Comparison(c_arr, sq_arr, metric, Nframes-1, crdIn->Top().Natom()); + // FIXME + ExtendedSimilarity::Opts opts; + if (metric == ExtendedSimilarity::MSD) + opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); + else + return 1; + double val = ExtSim.Comparison(c_arr, Nframes-1, opts); dbg.Printf("%8u %16.8f\n", idx, val); } dbg.CloseFile(); diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 89c255814e..98a5d98cc8 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -2,6 +2,15 @@ #include "DataSet_Coords.h" #include "CpptrajStdio.h" +/** CONSTRUCTOR for MSD - sum of squares array, number of atoms. */ +ExtendedSimilarity::Opts::Opts(Darray const& sq_sum, unsigned int natoms) : + metric_(MSD), + sq_sum_ptr_(&sq_sum), + natoms_(natoms) +{ } + +// ----------------------------------------------------------------------------- + /** CONSTRUCTOR */ ExtendedSimilarity::ExtendedSimilarity() {} @@ -48,21 +57,24 @@ const Nelements-1, crdIn.Top().Natom()); }*/ -/** \return Extended comparison value. */ -double ExtendedSimilarity::Comparison(Darray const& c_sum, Darray const& sq_sum, MetricType metricIn, - unsigned int Nelements, unsigned int Natoms) +/** \return Extended comparison value. + * \param c_sum Column sum of the data + * \param sq_sum Column sum of the squared data (MSD only) + * \param metricIn Similarity metric to use + * \param Nframes Number of samples (frames) + * \param Natoms Number of atoms (MSD only) + */ +double ExtendedSimilarity::Comparison(Darray const& c_sum, unsigned int Nframes, + Opts const& opts) const { - if (c_sum.size() != sq_sum.size()) { - mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Array sizes are not equal.\n"); - return 0; - } + double val = 0; - switch (metricIn) { - case MSD : val = msd_condensed(c_sum, sq_sum, Nelements, Natoms); break; + switch (opts.Metric()) { + case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; default: mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", - MetricStr_[metricIn]); + MetricStr_[opts.Metric()]); } return val; @@ -71,18 +83,32 @@ const /** Mean-squared deviation * \param c_sum (Natoms*3) Column sum of the data * \param sq_sum (Natoms*3) Column sum of the squared data - * \param Nelements Number of samples (frames) + * \param Nframes Number of samples (frames) * \param Natoms Number of atoms in the system */ -double ExtendedSimilarity::msd_condensed(Darray const& c_sum, Darray const& sq_sum, unsigned int Nelements, unsigned int Natoms) +double ExtendedSimilarity::msd_condensed(Darray const& c_sum, Darray const& sq_sum, unsigned int Nframes, unsigned int Natoms) const { + if (c_sum.size() != sq_sum.size()) { + mprinterr("Internal Error: ExtendedSimilarity::msd_condensed(): Array sizes are not equal.\n"); + return 0; + } //msd = np.sum(2 * (N * sq_sum - c_sum ** 2)) / (N * (N - 1)) double msd = 0; for (unsigned int idx = 0; idx != c_sum.size(); idx++) - msd += (2 * (Nelements * sq_sum[idx] - (c_sum[idx] * c_sum[idx]))); - msd /= ((double)Nelements * (double(Nelements-1))); + msd += (2 * (Nframes * sq_sum[idx] - (c_sum[idx] * c_sum[idx]))); + msd /= ((double)Nframes * (double(Nframes-1))); //norm_msd = msd / N_atoms msd /= Natoms; return msd; } + +/** Calculate 1-similarity, 0-similarity, and dissimilarity counters. + * \param c_total Column sum of the data (c_sum) + * \param n_objects Number of samples (frames) + * \param c_threshold + */ +//int ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects, +// int c_threshold, double cutoff, double w_factor) +//{ + diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 43060bd561..ef3723b06a 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -22,12 +22,14 @@ class ExtendedSimilarity { NO_METRIC }; /// CONSTRUCTOR ExtendedSimilarity(); + /// Hold extended similarity options + class Opts; /// \return Char string corresponding to given MetricType static const char* metricStr(MetricType); /// \return Extended comparison value for given COORDS set TODO c_threshold, w_factor //double Comparison(DataSet_Coords&, MetricType) const; /// \return Extended comparison value for given arrays - double Comparison(Darray const&, Darray const&, MetricType, unsigned int, unsigned int) const; + double Comparison(Darray const&, unsigned int, Opts const&) const; private: static const char* MetricStr_[]; @@ -37,4 +39,23 @@ class ExtendedSimilarity { //Darray c_sum_; ///< Hold sum over samples of each feature //Darray sq_sum_; ///< Hold sum of squares over samples of each feature }; +// ----------------------------------------------------------------------------- +/** Hold options for extended similarity. */ +class ExtendedSimilarity::Opts { + public: + /// Blank constructor + Opts() : metric_(NO_METRIC) {} + /// MSD constructor - Sum of squares, number of atoms + Opts(Darray const&, unsigned int); + /// \return Metric type + MetricType Metric() const { return metric_; } + /// \return Sum of squares array (MSD) + Darray const& Sq_sum() const { return *sq_sum_ptr_; } + /// \return Number of atoms (MSD) + unsigned int Natoms() const { return natoms_; } + private: + MetricType metric_; ///< Desired metric + Darray const* sq_sum_ptr_; ///< Pointer to sum of squares array (MSD) + unsigned int natoms_; ///< Number of atoms (MSD) +}; #endif From fe161156eed149974135940893aebc90807e3366 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 10:44:38 -0400 Subject: [PATCH 32/75] Add coincidence threshold and weight factor options --- src/ExtendedSimilarity.cpp | 10 +++++++++ src/ExtendedSimilarity.h | 45 ++++++++++++++++++++++++++++---------- 2 files changed, 43 insertions(+), 12 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 98a5d98cc8..e578e1bd55 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -9,6 +9,16 @@ ExtendedSimilarity::Opts::Opts(Darray const& sq_sum, unsigned int natoms) : natoms_(natoms) { } +/** CONSTRUCTOR - metric, c. threshold type, c. threshold value, weight type, weight value */ +ExtendedSimilarity::Opts::Opts(MetricType mt, CoincidenceThresholdType ct, double cv, + WeightFactorType wt, double wv) : + metric_(mt), + cthreshType_(ct), + c_threshold_(cv), + wfactorType_(wt), + power_(wv) +{ } + // ----------------------------------------------------------------------------- /** CONSTRUCTOR */ diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index ef3723b06a..93f90a3ab1 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -8,18 +8,33 @@ class ExtendedSimilarity { public: typedef std::vector Darray; /// Metric types - enum MetricType { MSD = 0, ///< Mean-squared deviation - BUB, ///< Bhattacharyya's U coefficient - FAI, ///< Faiman's coefficient - GLE, ///< Gleason's coefficient - JA, ///< Jaccard's coefficient - JT, ///< Jaccard-Tanimoto coefficient - RT, ///< Rogers-Tanimoto coefficient - RR, ///< Russell-Rao coefficient - SM, ///< Simpson's coefficient - SS1, ///< Sokal-Sneath 1 coefficient - SS2, ///< Sokal-Sneath 2 coefficient - NO_METRIC }; + enum MetricType { + MSD = 0, ///< Mean-squared deviation + BUB, ///< Bhattacharyya's U coefficient + FAI, ///< Faiman's coefficient + GLE, ///< Gleason's coefficient + JA, ///< Jaccard's coefficient + JT, ///< Jaccard-Tanimoto coefficient + RT, ///< Rogers-Tanimoto coefficient + RR, ///< Russell-Rao coefficient + SM, ///< Simpson's coefficient + SS1, ///< Sokal-Sneath 1 coefficient + SS2, ///< Sokal-Sneath 2 coefficient + NO_METRIC + }; + /// Coincidence threshold types + enum CoincidenceThresholdType { + NO_THRESHOLD = 0, ///< Default, c_threshold = n_objects % 2 + DISSIMILAR, ///< Dissimilar, c_threshold = ceil(n_objects/2) + N_OBJECTS, ///< Target number of objects (< total number of objects) + FRAC_OBJECTS ///< Fraction of total number of objects + }; + /// Weight factor types + enum WeightFactorType { + FRACTION = 0, ///< similarity = d[k]/n_objects, dissimilarity = 1 - (d[k] - n_objects % 2)/n_objects + POWER, ///< similarity = n^-(n_objects - d[k]), dissimilarity = n^-(d[k] - n_objects % 2) + OTHER ///< similarity = dissimilarity = 1 + }; /// CONSTRUCTOR ExtendedSimilarity(); /// Hold extended similarity options @@ -47,6 +62,8 @@ class ExtendedSimilarity::Opts { Opts() : metric_(NO_METRIC) {} /// MSD constructor - Sum of squares, number of atoms Opts(Darray const&, unsigned int); + /// Constructor - metric, c. threshold type, c. threshold value, weight type, weight value + Opts(MetricType, CoincidenceThresholdType, double, WeightFactorType, double); /// \return Metric type MetricType Metric() const { return metric_; } /// \return Sum of squares array (MSD) @@ -57,5 +74,9 @@ class ExtendedSimilarity::Opts { MetricType metric_; ///< Desired metric Darray const* sq_sum_ptr_; ///< Pointer to sum of squares array (MSD) unsigned int natoms_; ///< Number of atoms (MSD) + CoincidenceThresholdType cthreshType_; ///< Coincidence threshold type + double c_threshold_; ///< Coincidence threshold value + WeightFactorType wfactorType_; ///< Weight factor type + double power_; ///< Power for weight factor power type }; #endif From 10bf8c8446254f8e18a61695a5ecb0685c9a75a0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 10:52:33 -0400 Subject: [PATCH 33/75] Move options setup to outside the loop --- src/Exec_CrdTransform.cpp | 14 ++++++++------ src/ExtendedSimilarity.cpp | 18 ++++++++++++++++++ src/ExtendedSimilarity.h | 3 +++ test/Test_RefineTrajectory/RunTest.sh | 6 +++--- 4 files changed, 32 insertions(+), 9 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 1d0299c785..c10269964a 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -202,6 +202,13 @@ const // For each frame, get the comp. similarity std::vector c_arr(Ncoords, 0.0); std::vector sq_arr(Ncoords, 0.0); + // Set up extended similarity options TODO should just be part of ExtendedSimilarity? + ExtendedSimilarity::Opts opts; + if (metric == ExtendedSimilarity::MSD) + opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); + else + return 1; // FIXME + if (!opts.IsValid()) return 1; ExtendedSimilarity ExtSim; CpptrajFile dbg; dbg.OpenWrite("test.cpptraj.out"); @@ -215,12 +222,7 @@ const //printDarray(sq_arr); //printDarray(c_sum); //mprintf("%i\n", crdIn->Top().Natom()); - // FIXME - ExtendedSimilarity::Opts opts; - if (metric == ExtendedSimilarity::MSD) - opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); - else - return 1; + double val = ExtSim.Comparison(c_arr, Nframes-1, opts); dbg.Printf("%8u %16.8f\n", idx, val); } diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index e578e1bd55..173a589393 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -19,6 +19,24 @@ ExtendedSimilarity::Opts::Opts(MetricType mt, CoincidenceThresholdType ct, doubl power_(wv) { } +/** \return True if options are valid. */ +bool ExtendedSimilarity::Opts::IsValid() const { + if (metric_ == MSD) { + if (sq_sum_ptr_ == 0 || sq_sum_ptr_->empty()) { + mprinterr("Error: Similarity options are set up for MSD metric but sum of squares array is empty.\n"); + return false; + } + if (natoms_ < 1) { + mprinterr("Error: Similarity options are set up for MSD metric but # atoms < 1.\n"); + return false; + } + } else if (metric_ == NO_METRIC) { + mprinterr("Error: Similarity options metric not set.\n"); + return false; + } + return true; +} + // ----------------------------------------------------------------------------- /** CONSTRUCTOR */ diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 93f90a3ab1..016e3a6699 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -70,6 +70,9 @@ class ExtendedSimilarity::Opts { Darray const& Sq_sum() const { return *sq_sum_ptr_; } /// \return Number of atoms (MSD) unsigned int Natoms() const { return natoms_; } + + /// \return True if options are valid + bool IsValid() const; private: MetricType metric_; ///< Desired metric Darray const* sq_sum_ptr_; ///< Pointer to sum of squares array (MSD) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index 4a95ce1c19..a1ca245e67 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -78,9 +78,9 @@ EOF } # -------------------------------------- -#RefineWithLoop -#RmsRefine -#NormCoords +RefineWithLoop +RmsRefine +NormCoords Trim EndTest From 47b02818794d83994dc26fae5bbc92ed8a4b6b58 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 11:38:04 -0400 Subject: [PATCH 34/75] More checks. Do confidence threshold --- src/Exec_CrdTransform.cpp | 6 +++- src/ExtendedSimilarity.cpp | 57 ++++++++++++++++++++++++++++++++++---- src/ExtendedSimilarity.h | 18 ++++++++---- 3 files changed, 70 insertions(+), 11 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index c10269964a..42079d1747 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -166,6 +166,10 @@ const unsigned int Ncoords = crdIn->Top().Natom() * 3; unsigned int Nframes = crdIn->Size(); mprintf("\t'%s' has %u coordinates, %u frames.\n", crdIn->legend(), Ncoords, Nframes); + if (Nframes < 2) { + mprintf("Warning: Less than 2 frames, nothing to trim.\n"); + return 0; + } // Specify n_trimmed or cutoff, but not both. if (n_trimmed < 0 && cutoffIn < 0) { mprinterr("Internal Error: Must specify either number to trim or cutoff.\n"); @@ -208,7 +212,7 @@ const opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); else return 1; // FIXME - if (!opts.IsValid()) return 1; + if (!opts.IsValid(Nframes-1)) return 1; ExtendedSimilarity ExtSim; CpptrajFile dbg; dbg.OpenWrite("test.cpptraj.out"); diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 173a589393..94ad14efc7 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -1,6 +1,7 @@ #include "ExtendedSimilarity.h" #include "DataSet_Coords.h" #include "CpptrajStdio.h" +#include // ceil, pow /** CONSTRUCTOR for MSD - sum of squares array, number of atoms. */ ExtendedSimilarity::Opts::Opts(Darray const& sq_sum, unsigned int natoms) : @@ -19,8 +20,17 @@ ExtendedSimilarity::Opts::Opts(MetricType mt, CoincidenceThresholdType ct, doubl power_(wv) { } +/** CONSTRUCTOR - metric only, defaults for the rest. */ +ExtendedSimilarity::Opts::Opts(MetricType mt) : + metric_(mt), + cthreshType_(NO_THRESHOLD), + c_threshold_(0), + wfactorType_(FRACTION), + power_(0) +{} + /** \return True if options are valid. */ -bool ExtendedSimilarity::Opts::IsValid() const { +bool ExtendedSimilarity::Opts::IsValid(unsigned int n_objects) const { if (metric_ == MSD) { if (sq_sum_ptr_ == 0 || sq_sum_ptr_->empty()) { mprinterr("Error: Similarity options are set up for MSD metric but sum of squares array is empty.\n"); @@ -33,6 +43,19 @@ bool ExtendedSimilarity::Opts::IsValid() const { } else if (metric_ == NO_METRIC) { mprinterr("Error: Similarity options metric not set.\n"); return false; + } else { + if (cthreshType_ == N_OBJECTS) { + if ((unsigned int)c_threshold_ >= n_objects) { + mprinterr("Error: c_threshold cannot be equal or greater to n_objects.\n"); + return false; + } + } else if (cthreshType_ == FRAC_OBJECTS) { + bool in_range = (c_threshold_ > 0 && c_threshold_ < 1); + if (!in_range) { + mprinterr("Error: c_threshold fraction must be between 0 and 1.\n"); + return false; + } + } } return true; } @@ -131,12 +154,36 @@ const return msd; } +// Power weight functions +Darray ExtendedSimilarity::f_s_power(Darray const& in, unsigned int n_objects, double p) { + Darray out; + out.reserve(in.size()); + for (Darray::const_iterator d = in.begin(); d != in.end(); ++d) + out.push_back( pow(p, (double)(-(n_objects - *d))) ); +} + /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) - * \param c_threshold + * \param opts Extended similarity options */ -//int ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects, -// int c_threshold, double cutoff, double w_factor) -//{ +int ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects, + Opts const& opts) +const +{ + // Assign c_threshold + unsigned int c_threshold; + switch (opts.CoincidenceThreshold()) { + case NO_THRESHOLD : c_threshold = n_objects % 2; break; + case DISSIMILAR : c_threshold = ceil(n_objects / 2); break; + case N_OBJECTS : c_threshold = (unsigned int)opts.CoincidenceThresholdVal(); break; + case FRAC_OBJECTS : c_threshold = (unsigned int)(opts.CoincidenceThresholdVal() * n_objects); break; + } + // Set w_factor + typedef double (*WgtFxnType)(double, unsigned int); + WgtFxnType f_s; // Similarity function + WgtFxnType f_d; // Dissimilarity function + + return 0; +} diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 016e3a6699..f62a5db291 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -48,11 +48,12 @@ class ExtendedSimilarity { private: static const char* MetricStr_[]; - + /// Calculate MSD from sum and squared sum arrays double msd_condensed(Darray const&, Darray const&, unsigned int, unsigned int) const; + /// Calculate 1-similarity, 0-similarity, and dissimilarity counters from sum array + int calculate_counters(Darray const&, unsigned int, Opts const&) const; - //Darray c_sum_; ///< Hold sum over samples of each feature - //Darray sq_sum_; ///< Hold sum of squares over samples of each feature + static inline Darray f_s_power(Darray const&, unsigned int, double); }; // ----------------------------------------------------------------------------- /** Hold options for extended similarity. */ @@ -64,6 +65,8 @@ class ExtendedSimilarity::Opts { Opts(Darray const&, unsigned int); /// Constructor - metric, c. threshold type, c. threshold value, weight type, weight value Opts(MetricType, CoincidenceThresholdType, double, WeightFactorType, double); + /// Constructor - metric only (not MSD!) + Opts(MetricType); /// \return Metric type MetricType Metric() const { return metric_; } /// \return Sum of squares array (MSD) @@ -71,8 +74,13 @@ class ExtendedSimilarity::Opts { /// \return Number of atoms (MSD) unsigned int Natoms() const { return natoms_; } - /// \return True if options are valid - bool IsValid() const; + /// \return Coincidence threshold type + CoincidenceThresholdType CoincidenceThreshold() const { return cthreshType_; } + /// \return Coincidence threshold value + double CoincidenceThresholdVal() const { return c_threshold_; } + + /// \return True if options are valid. Takes total number of objects (frames) to check + bool IsValid(unsigned int) const; private: MetricType metric_; ///< Desired metric Darray const* sq_sum_ptr_; ///< Pointer to sum of squares array (MSD) From f7d6f112eccb843d0bc21d1e4686243a83b11696 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 12:51:31 -0400 Subject: [PATCH 35/75] Use function pointers for weight array routines --- src/ExtendedSimilarity.cpp | 50 ++++++++++++++++++++++++++++++++++++-- src/ExtendedSimilarity.h | 10 +++++++- 2 files changed, 57 insertions(+), 3 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 94ad14efc7..841f89d1d4 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -155,11 +155,41 @@ const } // Power weight functions -Darray ExtendedSimilarity::f_s_power(Darray const& in, unsigned int n_objects, double p) { +ExtendedSimilarity::Darray ExtendedSimilarity::f_s_power(Darray const& in, unsigned int n_objects, double p) { Darray out; out.reserve(in.size()); for (Darray::const_iterator d = in.begin(); d != in.end(); ++d) out.push_back( pow(p, (double)(-(n_objects - *d))) ); + return out; +} + +ExtendedSimilarity::Darray ExtendedSimilarity::f_d_power(Darray const& in, unsigned int n_objects, double p) { + Darray out; + out.reserve(in.size()); + for (Darray::const_iterator d = in.begin(); d != in.end(); ++d) + out.push_back( pow(p, (double)(-(*d - (n_objects % 2)))) ); + return out; +} + +ExtendedSimilarity::Darray ExtendedSimilarity::f_s_frac(Darray const& in, unsigned int n_objects, double p) { + Darray out; + out.reserve(in.size()); + for (Darray::const_iterator d = in.begin(); d != in.end(); ++d) + out.push_back( *d / n_objects ); + return out; +} + +ExtendedSimilarity::Darray ExtendedSimilarity::f_d_frac(Darray const& in, unsigned int n_objects, double p) { + Darray out; + out.reserve(in.size()); + for (Darray::const_iterator d = in.begin(); d != in.end(); ++d) + out.push_back( (*d - (n_objects % 2)) / n_objects ); + return out; +} + +ExtendedSimilarity::Darray ExtendedSimilarity::f_one(Darray const& in, unsigned int n_objects, double p) { + Darray out(in.size(), 1.0); + return out; } /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. @@ -180,10 +210,26 @@ const case FRAC_OBJECTS : c_threshold = (unsigned int)(opts.CoincidenceThresholdVal() * n_objects); break; } // Set w_factor - typedef double (*WgtFxnType)(double, unsigned int); + double power = opts.WeightFactorPower(); + typedef Darray (*WgtFxnType)(Darray const&, unsigned int, double); WgtFxnType f_s; // Similarity function WgtFxnType f_d; // Dissimilarity function + switch(opts.WeightFactor()) { + case POWER: + f_s = f_s_power; + f_d = f_d_power; + break; + case FRACTION: + f_s = f_s_frac; + f_d = f_d_frac; + break; + case OTHER: + f_s = f_one; + f_d = f_one; + break; + } + return 0; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index f62a5db291..87a1a76aee 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -53,7 +53,11 @@ class ExtendedSimilarity { /// Calculate 1-similarity, 0-similarity, and dissimilarity counters from sum array int calculate_counters(Darray const&, unsigned int, Opts const&) const; - static inline Darray f_s_power(Darray const&, unsigned int, double); + static Darray f_s_power(Darray const&, unsigned int, double); + static Darray f_d_power(Darray const&, unsigned int, double); + static Darray f_s_frac(Darray const&, unsigned int, double); + static Darray f_d_frac(Darray const&, unsigned int, double); + static Darray f_one(Darray const&, unsigned int, double); }; // ----------------------------------------------------------------------------- /** Hold options for extended similarity. */ @@ -78,6 +82,10 @@ class ExtendedSimilarity::Opts { CoincidenceThresholdType CoincidenceThreshold() const { return cthreshType_; } /// \return Coincidence threshold value double CoincidenceThresholdVal() const { return c_threshold_; } + /// \return Weight factor type + WeightFactorType WeightFactor() const { return wfactorType_; } + /// \return Weight factor power (for type POWER) + double WeightFactorPower() const { return power_; } /// \return True if options are valid. Takes total number of objects (frames) to check bool IsValid(unsigned int) const; From dd10908c27b97746f0fdce3f3c0cab500cb10ad3 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 15:32:58 -0400 Subject: [PATCH 36/75] Start implementing index arrays --- src/ExtendedSimilarity.cpp | 43 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 841f89d1d4..423ba7edf9 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -123,6 +123,7 @@ const double val = 0; switch (opts.Metric()) { case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; + case BUB : calculate_counters(c_sum, Nframes, opts); break; //FIXME default: mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", MetricStr_[opts.Metric()]); @@ -192,6 +193,37 @@ ExtendedSimilarity::Darray ExtendedSimilarity::f_one(Darray const& in, unsigned return out; } +static inline void printDarray(std::vector const& arr) { + int col = 0; + mprintf("["); + for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) { + mprintf(" %g", *it); + col++; + if (col == 12) { + mprintf("\n"); + col = 0; + } + } + mprintf("]\n"); +} + +static inline void printBarray(std::vector const& arr) { + int col = 0; + mprintf("["); + for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) { + if (*it) + mprintf(" True"); + else + mprintf(" False"); + col++; + if (col == 12) { + mprintf("\n"); + col = 0; + } + } + mprintf("]\n"); +} + /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) @@ -230,6 +262,17 @@ const break; } + typedef std::vector Barray; + Barray a_indices; + a_indices.reserve(c_total.size()); + for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) + a_indices.push_back( 2 * *it - n_objects > c_threshold ); + //printBarray( a_indices ); + Barray d_indices; + d_indices.reserve(c_total.size()); + for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) + d_indices.push_back( n_objects - 2 * *it > c_threshold ); + printBarray( d_indices ); return 0; } From c59b896fb0e2151d56b04b7b96f7d2b65eebfdaa Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 15:39:58 -0400 Subject: [PATCH 37/75] DO counts --- src/ExtendedSimilarity.cpp | 24 +++++++++++++++++++++++- 1 file changed, 23 insertions(+), 1 deletion(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 423ba7edf9..d735f78dbb 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -224,6 +224,13 @@ static inline void printBarray(std::vector const& arr) { mprintf("]\n"); } +static inline unsigned int Bsum(std::vector const& arr) { + unsigned int count = 0; + for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) + if (*it) count++; + return count; +} + /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) @@ -263,16 +270,31 @@ const } typedef std::vector Barray; + Barray a_indices; a_indices.reserve(c_total.size()); for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) a_indices.push_back( 2 * *it - n_objects > c_threshold ); //printBarray( a_indices ); + Barray d_indices; d_indices.reserve(c_total.size()); for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) d_indices.push_back( n_objects - 2 * *it > c_threshold ); - printBarray( d_indices ); + //printBarray( d_indices ); + + Barray dis_indices; + dis_indices.reserve(c_total.size()); + for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) + dis_indices.push_back( fabs( 2 * *it - n_objects) <= c_threshold ); + //printBarray( dis_indices ); + + unsigned int a_count = Bsum(a_indices); + unsigned int d_count = Bsum(d_indices); + unsigned int total_dis = Bsum(dis_indices); + + mprintf("%u %u %u\n", a_count, d_count, total_dis); + return 0; } From be259f623882d50a7fd7390067a7b352aca9a08b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 15:49:24 -0400 Subject: [PATCH 38/75] Start processing indexed arrays --- src/ExtendedSimilarity.cpp | 17 ++++++++++++++--- src/ExtendedSimilarity.h | 3 +++ 2 files changed, 17 insertions(+), 3 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index d735f78dbb..dac8dd8f94 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -197,9 +197,9 @@ static inline void printDarray(std::vector const& arr) { int col = 0; mprintf("["); for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) { - mprintf(" %g", *it); + mprintf(" %10.8g", *it); col++; - if (col == 12) { + if (col == 6) { mprintf("\n"); col = 0; } @@ -231,6 +231,15 @@ static inline unsigned int Bsum(std::vector const& arr) { return count; } +ExtendedSimilarity::Darray ExtendedSimilarity::subArray(Darray const& d, Barray const& b, unsigned int n_objects) +{ + Darray out; + out.reserve(d.size()); + for (unsigned int idx = 0; idx != d.size(); idx++) + if (b[idx]) out.push_back(2 * d[idx] - n_objects); + return out; +} + /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) @@ -269,7 +278,6 @@ const break; } - typedef std::vector Barray; Barray a_indices; a_indices.reserve(c_total.size()); @@ -294,6 +302,9 @@ const unsigned int total_dis = Bsum(dis_indices); mprintf("%u %u %u\n", a_count, d_count, total_dis); + + Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); + printDarray( a_w_array ); return 0; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 87a1a76aee..d98bd4db0e 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -46,10 +46,13 @@ class ExtendedSimilarity { /// \return Extended comparison value for given arrays double Comparison(Darray const&, unsigned int, Opts const&) const; private: + typedef std::vector Barray; static const char* MetricStr_[]; /// Calculate MSD from sum and squared sum arrays double msd_condensed(Darray const&, Darray const&, unsigned int, unsigned int) const; + /// \return Sub-array based on values of given boolean array + static inline Darray subArray(Darray const&, Barray const&, unsigned int); /// Calculate 1-similarity, 0-similarity, and dissimilarity counters from sum array int calculate_counters(Darray const&, unsigned int, Opts const&) const; From 1aeafd07fd03d359a70764a2a8c86ff9ae99730f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 16:44:49 -0400 Subject: [PATCH 39/75] Add absolute version of function --- src/ExtendedSimilarity.cpp | 12 +++++++++++- src/ExtendedSimilarity.h | 1 + 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index dac8dd8f94..3a4d0d1cfb 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -240,6 +240,14 @@ ExtendedSimilarity::Darray ExtendedSimilarity::subArray(Darray const& d, Barray return out; } +ExtendedSimilarity::Darray ExtendedSimilarity::absSubArray(Darray const& d, Barray const& b, unsigned int n_objects) +{ + Darray out; + out.reserve(d.size()); + for (unsigned int idx = 0; idx != d.size(); idx++) + if (b[idx]) out.push_back( fabs(2 * d[idx] - n_objects) ); + return out; +} /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) @@ -304,7 +312,9 @@ const mprintf("%u %u %u\n", a_count, d_count, total_dis); Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); - printDarray( a_w_array ); + //printDarray( a_w_array ); + Darray d_w_array = f_s( absSubArray(c_total, d_indices, n_objects), n_objects, power ); + printDarray( d_w_array ); return 0; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index d98bd4db0e..89254c2905 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -53,6 +53,7 @@ class ExtendedSimilarity { double msd_condensed(Darray const&, Darray const&, unsigned int, unsigned int) const; /// \return Sub-array based on values of given boolean array static inline Darray subArray(Darray const&, Barray const&, unsigned int); + static inline Darray absSubArray(Darray const&, Barray const&, unsigned int); /// Calculate 1-similarity, 0-similarity, and dissimilarity counters from sum array int calculate_counters(Darray const&, unsigned int, Opts const&) const; From 26df2d8c95852ca0fb8f334db0ea95ab74d60f20 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 16:46:50 -0400 Subject: [PATCH 40/75] Dissimilarity array --- src/ExtendedSimilarity.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 3a4d0d1cfb..47d2a89e2a 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -314,7 +314,9 @@ const Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); //printDarray( a_w_array ); Darray d_w_array = f_s( absSubArray(c_total, d_indices, n_objects), n_objects, power ); - printDarray( d_w_array ); + //printDarray( d_w_array ); + Darray total_w_dis_array = f_d( absSubArray(c_total, dis_indices, n_objects), n_objects, power ); + printDarray( total_w_dis_array ); return 0; } From 55bb0803e740a0695248b947a6d16d0667692c47 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 19 Sep 2023 16:51:42 -0400 Subject: [PATCH 41/75] Sum arrays --- src/ExtendedSimilarity.cpp | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 47d2a89e2a..363bceea2c 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -231,6 +231,14 @@ static inline unsigned int Bsum(std::vector const& arr) { return count; } +static inline double Dsum(std::vector const& arr) { + double sum = 0; + for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) + sum += *it; + return sum; +} + + ExtendedSimilarity::Darray ExtendedSimilarity::subArray(Darray const& d, Barray const& b, unsigned int n_objects) { Darray out; @@ -316,7 +324,12 @@ const Darray d_w_array = f_s( absSubArray(c_total, d_indices, n_objects), n_objects, power ); //printDarray( d_w_array ); Darray total_w_dis_array = f_d( absSubArray(c_total, dis_indices, n_objects), n_objects, power ); - printDarray( total_w_dis_array ); + //printDarray( total_w_dis_array ); + + double w_a = Dsum( a_w_array ); + double w_d = Dsum( d_w_array ); + double total_w_dis = Dsum( total_w_dis_array ); + mprintf("%10.8g %10.8g %10.8g\n", w_a, w_d, total_w_dis); return 0; } From 7e1b792f6b9fa4791ebb59753b051e7573ed20ee Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 08:53:53 -0400 Subject: [PATCH 42/75] Add documentation, make format easier to compare --- src/ExtendedSimilarity.cpp | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 363bceea2c..4288373af9 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -155,6 +155,7 @@ const return msd; } +// ------------------------------------- // Power weight functions ExtendedSimilarity::Darray ExtendedSimilarity::f_s_power(Darray const& in, unsigned int n_objects, double p) { Darray out; @@ -193,6 +194,8 @@ ExtendedSimilarity::Darray ExtendedSimilarity::f_one(Darray const& in, unsigned return out; } +// ------------------------------------- +/// For debug, print double array. static inline void printDarray(std::vector const& arr) { int col = 0; mprintf("["); @@ -207,6 +210,7 @@ static inline void printDarray(std::vector const& arr) { mprintf("]\n"); } +/// For debug, print boolean array static inline void printBarray(std::vector const& arr) { int col = 0; mprintf("["); @@ -224,6 +228,7 @@ static inline void printBarray(std::vector const& arr) { mprintf("]\n"); } +/// \return count of true elements in boolean array static inline unsigned int Bsum(std::vector const& arr) { unsigned int count = 0; for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) @@ -231,6 +236,7 @@ static inline unsigned int Bsum(std::vector const& arr) { return count; } +/// \return sum over double array static inline double Dsum(std::vector const& arr) { double sum = 0; for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) @@ -238,7 +244,7 @@ static inline double Dsum(std::vector const& arr) { return sum; } - +/** \return Array containing elements of d for which b is true, times 2 minus n_objects */ ExtendedSimilarity::Darray ExtendedSimilarity::subArray(Darray const& d, Barray const& b, unsigned int n_objects) { Darray out; @@ -248,6 +254,7 @@ ExtendedSimilarity::Darray ExtendedSimilarity::subArray(Darray const& d, Barray return out; } +/** \return Array containing absolute value of elements of d for which b is true, times 2 minus n_objects */ ExtendedSimilarity::Darray ExtendedSimilarity::absSubArray(Darray const& d, Barray const& b, unsigned int n_objects) { Darray out; @@ -256,6 +263,7 @@ ExtendedSimilarity::Darray ExtendedSimilarity::absSubArray(Darray const& d, Barr if (b[idx]) out.push_back( fabs(2 * d[idx] - n_objects) ); return out; } + /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) @@ -293,20 +301,19 @@ const f_d = f_one; break; } - - + // A indices Barray a_indices; a_indices.reserve(c_total.size()); for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) a_indices.push_back( 2 * *it - n_objects > c_threshold ); //printBarray( a_indices ); - + // D indices Barray d_indices; d_indices.reserve(c_total.size()); for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) d_indices.push_back( n_objects - 2 * *it > c_threshold ); //printBarray( d_indices ); - + // Dissimilarity indices Barray dis_indices; dis_indices.reserve(c_total.size()); for (Darray::const_iterator it = c_total.begin(); it != c_total.end(); ++it) @@ -329,7 +336,7 @@ const double w_a = Dsum( a_w_array ); double w_d = Dsum( d_w_array ); double total_w_dis = Dsum( total_w_dis_array ); - mprintf("%10.8g %10.8g %10.8g\n", w_a, w_d, total_w_dis); + mprintf("%10.8f %10.8f %10.8f\n", w_a, w_d, total_w_dis); return 0; } From 94ea0733b2f330e273dfdaff4d445585268e7346 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 09:28:07 -0400 Subject: [PATCH 43/75] Place counters into their own class --- src/ExtendedSimilarity.cpp | 33 +++++++++++++++++++++------------ src/ExtendedSimilarity.h | 19 ++++++++++++++++++- 2 files changed, 39 insertions(+), 13 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 4288373af9..25e90affd2 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -121,9 +121,10 @@ const { double val = 0; + Counters count; switch (opts.Metric()) { case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; - case BUB : calculate_counters(c_sum, Nframes, opts); break; //FIXME + case BUB : count = calculate_counters(c_sum, Nframes, opts); break; //FIXME default: mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", MetricStr_[opts.Metric()]); @@ -269,8 +270,9 @@ ExtendedSimilarity::Darray ExtendedSimilarity::absSubArray(Darray const& d, Barr * \param n_objects Number of samples (frames) * \param opts Extended similarity options */ -int ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects, - Opts const& opts) +ExtendedSimilarity::Counters + ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects, + Opts const& opts) const { // Assign c_threshold @@ -320,11 +322,12 @@ const dis_indices.push_back( fabs( 2 * *it - n_objects) <= c_threshold ); //printBarray( dis_indices ); - unsigned int a_count = Bsum(a_indices); - unsigned int d_count = Bsum(d_indices); - unsigned int total_dis = Bsum(dis_indices); + Counters count; + count.a_ = Bsum(a_indices); + count.d_ = Bsum(d_indices); + count.total_dis_ = Bsum(dis_indices); - mprintf("%u %u %u\n", a_count, d_count, total_dis); + mprintf("%u %u %u\n", count.a_, count.d_, count.total_dis_); Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); //printDarray( a_w_array ); @@ -333,11 +336,17 @@ const Darray total_w_dis_array = f_d( absSubArray(c_total, dis_indices, n_objects), n_objects, power ); //printDarray( total_w_dis_array ); - double w_a = Dsum( a_w_array ); - double w_d = Dsum( d_w_array ); - double total_w_dis = Dsum( total_w_dis_array ); - mprintf("%10.8f %10.8f %10.8f\n", w_a, w_d, total_w_dis); + count.w_a_ = Dsum( a_w_array ); + count.w_d_ = Dsum( d_w_array ); + count.total_w_dis_ = Dsum( total_w_dis_array ); + mprintf("%10.8f %10.8f %10.8f\n", count.w_a_, count.w_d_, count.total_w_dis_); + + count.total_sim_ = count.a_ + count.d_; + count.total_w_sim_ = count.w_a_ + count.w_d_; + count.p_ = count.total_sim_ + count.total_dis_; + count.w_p_ = count.total_w_sim_ + count.total_w_dis_; + mprintf("%8u %10.8f %8u %10.8f\n", count.total_sim_, count.total_w_sim_, count.p_, count.w_p_); - return 0; + return count; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 89254c2905..1b4decd76f 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -47,6 +47,23 @@ class ExtendedSimilarity { double Comparison(Darray const&, unsigned int, Opts const&) const; private: typedef std::vector Barray; + /// Hold counters from calculate_counters + class Counters { + public: + Counters() : a_(0), w_a_(0), d_(0), w_d_(0), total_sim_(0), total_w_sim_(0), + total_dis_(0), total_w_dis_(0), p_(0), w_p_(0) {} + + unsigned int a_; + double w_a_; + unsigned int d_; + double w_d_; + unsigned int total_sim_; + double total_w_sim_; + unsigned int total_dis_; + double total_w_dis_; + unsigned int p_; + double w_p_; + }; static const char* MetricStr_[]; /// Calculate MSD from sum and squared sum arrays @@ -55,7 +72,7 @@ class ExtendedSimilarity { static inline Darray subArray(Darray const&, Barray const&, unsigned int); static inline Darray absSubArray(Darray const&, Barray const&, unsigned int); /// Calculate 1-similarity, 0-similarity, and dissimilarity counters from sum array - int calculate_counters(Darray const&, unsigned int, Opts const&) const; + Counters calculate_counters(Darray const&, unsigned int, Opts const&) const; static Darray f_s_power(Darray const&, unsigned int, double); static Darray f_d_power(Darray const&, unsigned int, double); From 90a05f24694ea28594d1b6c8c7b3e8fc56322744 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 09:52:25 -0400 Subject: [PATCH 44/75] Add ability to choose metric --- src/Exec_CrdTransform.cpp | 20 ++++++++++++++++---- src/ExtendedSimilarity.cpp | 26 ++++++++++++++++++++++++++ src/ExtendedSimilarity.h | 9 +++++++-- 3 files changed, 49 insertions(+), 6 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 42079d1747..dd9fce0368 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -167,7 +167,7 @@ const unsigned int Nframes = crdIn->Size(); mprintf("\t'%s' has %u coordinates, %u frames.\n", crdIn->legend(), Ncoords, Nframes); if (Nframes < 2) { - mprintf("Warning: Less than 2 frames, nothing to trim.\n"); + mprintf("Warning: Less than 2 frames, nothing to trim.\n"); // TODO something with crdOut? return 0; } // Specify n_trimmed or cutoff, but not both. @@ -211,7 +211,7 @@ const if (metric == ExtendedSimilarity::MSD) opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); else - return 1; // FIXME + opts = ExtendedSimilarity::Opts(metric); // FIXME if (!opts.IsValid(Nframes-1)) return 1; ExtendedSimilarity ExtSim; CpptrajFile dbg; @@ -253,8 +253,10 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) AtomMask mask; bool useMass = false; double rmsTol = -1.0; + int n_trimmed = -1; double cutoff = -1.0; + ExtendedSimilarity::MetricType metric = ExtendedSimilarity::NO_METRIC; // Determine mode enum ModeType { RMSREFINE = 0, NORMCOORDS, TRIM, UNSPECIFIED }; ModeType mode = UNSPECIFIED; @@ -269,6 +271,16 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) mode = TRIM; n_trimmed = argIn.getKeyInt("ntrimmed", -1); cutoff = argIn.getKeyDouble("cutoff", -1.0); + std::string mstr = argIn.GetStringKey("metric"); + if (!mstr.empty()) { + metric = ExtendedSimilarity::TypeFromKeyword( mstr ); + if (metric == ExtendedSimilarity::NO_METRIC) { + mprinterr("Error: Metric '%s' not recognized.\n", mstr.c_str()); + return CpptrajState::ERR; + } + } else { + metric = ExtendedSimilarity::MSD; + } } else { mprinterr("Error: Expected 'trim', 'rmsrefine', or 'normcoords'\n"); return CpptrajState::ERR; @@ -308,8 +320,8 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) switch (mode) { case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; case NORMCOORDS : err = normalizeCoords(CRD, CRD); break; - // TODO pass in criterion and metric - case TRIM : err = trimOutliers(n_trimmed, cutoff, ExtendedSimilarity::MSD, COMP_SIM, CRD, CRD); break; + // TODO pass in criterion + case TRIM : err = trimOutliers(n_trimmed, cutoff, metric, COMP_SIM, CRD, CRD); break; // FIXME default : err = 1; break; } if (err != 0) return CpptrajState::ERR; diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 25e90affd2..86fc428c81 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -82,11 +82,37 @@ const char* ExtendedSimilarity::MetricStr_[] = { "No metric" }; +/** Keywords corresponding to MetricType. */ +const char* ExtendedSimilarity::MetricKeys_[] = { + "msd", + "bub", + "fai", + "gle", + "ja", + "jt", + "rt", + "rr", + "sm", + "ss1", + "ss2", + 0 +}; + /** \return Character string corresponding to given metric type. */ const char* ExtendedSimilarity::metricStr(MetricType m) { return MetricStr_[m]; } +/** \return MetricType corresponding to keyword. */ +ExtendedSimilarity::MetricType ExtendedSimilarity::TypeFromKeyword(std::string const& key) { + for (int i = 0; i < (int)NO_METRIC; i++) { + if (key == std::string(MetricKeys_[i])) { + return (MetricType)i; + } + } + return NO_METRIC; +} + /** \return Extended comparison value for COORDS set. */ /*double ExtendedSimilarity::Comparison(DataSet_Coords& crdIn, MetricType metricIn) const diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 1b4decd76f..7bf28277d3 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -1,13 +1,14 @@ #ifndef INC_EXTENDED_SIMILARITY_H #define INC_EXTENDED_SIMILARITY_H #include +#include // Fwd declares class DataSet_Coords; /// Implements extended similarity comparisons class ExtendedSimilarity { public: typedef std::vector Darray; - /// Metric types + /// Metric types. Sync with MetricStr_ and MetricKeys_ enum MetricType { MSD = 0, ///< Mean-squared deviation BUB, ///< Bhattacharyya's U coefficient @@ -41,6 +42,8 @@ class ExtendedSimilarity { class Opts; /// \return Char string corresponding to given MetricType static const char* metricStr(MetricType); + /// \return Type corresponding to given keyword + static MetricType TypeFromKeyword(std::string const&); /// \return Extended comparison value for given COORDS set TODO c_threshold, w_factor //double Comparison(DataSet_Coords&, MetricType) const; /// \return Extended comparison value for given arrays @@ -64,8 +67,10 @@ class ExtendedSimilarity { unsigned int p_; double w_p_; }; - + /// Descriptive strings corresponding to MetricType static const char* MetricStr_[]; + /// Keywords corresponding to MetricType + static const char* MetricKeys_[]; /// Calculate MSD from sum and squared sum arrays double msd_condensed(Darray const&, Darray const&, unsigned int, unsigned int) const; /// \return Sub-array based on values of given boolean array From ec9e354abf8a932c8514902d21e2da6bbe1ff1df Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 10:01:58 -0400 Subject: [PATCH 45/75] Try to implement bub --- src/Exec_CrdTransform.cpp | 7 ++----- src/Exec_CrdTransform.h | 2 -- src/ExtendedSimilarity.cpp | 7 ++++++- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index dd9fce0368..7512b992d6 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -135,10 +135,6 @@ const return 0; } -//const char* Exec_CrdTransform::TrimMetricStr_[] = { -// "MSD", "RR", "JT", "SM", "No metric" -//}; - const char* Exec_CrdTransform::CriterionStr_[] = { "comp_sim", "sim_to_medioid", "No criterion" }; @@ -228,7 +224,8 @@ const //mprintf("%i\n", crdIn->Top().Natom()); double val = ExtSim.Comparison(c_arr, Nframes-1, opts); - dbg.Printf("%8u %16.8f\n", idx, val); + //dbg.Printf("%8u %16.8f\n", idx, val); + mprintf("%8u %16.8f\n", idx, val); } dbg.CloseFile(); } diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index b70204d428..78eff2af8e 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -10,12 +10,10 @@ class Exec_CrdTransform : public Exec { DispatchObject* Alloc() const { return (DispatchObject*)new Exec_CrdTransform(); } RetType Execute(CpptrajState&, ArgList&); private: -// enum TrimMetricType { MSD = 0, RR, JT, SM, NO_METRIC }; enum CriterionType { COMP_SIM = 0, ///< Remove most dissimilar objects based on complement similarity SIM_TO_MEDIOID, ///< Remove most dissimilar objects based on similarity to medioid. NO_CRITERION }; -// static const char* TrimMetricStr_[]; static const char* CriterionStr_[]; int iterativeRmsRefinement(AtomMask const&, bool, double, diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 86fc428c81..11fbe43e06 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -148,9 +148,14 @@ const double val = 0; Counters count; + if (opts.Metric() != MSD) + count = calculate_counters(c_sum, Nframes, opts); switch (opts.Metric()) { case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; - case BUB : count = calculate_counters(c_sum, Nframes, opts); break; //FIXME + case BUB : + val = (sqrt(count.w_a_ * count.w_d_) + count.w_a_) / + (sqrt(count.a_ * count.d_) + count.a_ + count.total_dis_); + break; default: mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", MetricStr_[opts.Metric()]); From ed91909799b9ceb61393a59afacaafb7ec62dfe6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 10:21:03 -0400 Subject: [PATCH 46/75] Make all counters double to avoid any issues with type conversions. Finish bub --- src/ExtendedSimilarity.cpp | 7 +++++-- src/ExtendedSimilarity.h | 10 +++++----- 2 files changed, 10 insertions(+), 7 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 11fbe43e06..20c12c855c 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -150,6 +150,7 @@ const Counters count; if (opts.Metric() != MSD) count = calculate_counters(c_sum, Nframes, opts); + mprintf("%10.8g %10.8g %10.8g %10.8g %10.8g\n", count.w_a_, count.w_d_, count.a_, count.d_, count.total_dis_); switch (opts.Metric()) { case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; case BUB : @@ -160,6 +161,8 @@ const mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", MetricStr_[opts.Metric()]); } + if (opts.Metric() != MSD) + val = 1 - val; return val; } @@ -358,7 +361,7 @@ const count.d_ = Bsum(d_indices); count.total_dis_ = Bsum(dis_indices); - mprintf("%u %u %u\n", count.a_, count.d_, count.total_dis_); + mprintf("%g %g %g\n", count.a_, count.d_, count.total_dis_); Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); //printDarray( a_w_array ); @@ -376,7 +379,7 @@ const count.total_w_sim_ = count.w_a_ + count.w_d_; count.p_ = count.total_sim_ + count.total_dis_; count.w_p_ = count.total_w_sim_ + count.total_w_dis_; - mprintf("%8u %10.8f %8u %10.8f\n", count.total_sim_, count.total_w_sim_, count.p_, count.w_p_); + mprintf("%8g %10.8f %8g %10.8f\n", count.total_sim_, count.total_w_sim_, count.p_, count.w_p_); return count; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 7bf28277d3..58d8ee236b 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -56,15 +56,15 @@ class ExtendedSimilarity { Counters() : a_(0), w_a_(0), d_(0), w_d_(0), total_sim_(0), total_w_sim_(0), total_dis_(0), total_w_dis_(0), p_(0), w_p_(0) {} - unsigned int a_; + double a_; double w_a_; - unsigned int d_; + double d_; double w_d_; - unsigned int total_sim_; + double total_sim_; double total_w_sim_; - unsigned int total_dis_; + double total_dis_; double total_w_dis_; - unsigned int p_; + double p_; double w_p_; }; /// Descriptive strings corresponding to MetricType From ee8b72d7439172881e5f88730d547805a34f71dd Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 10:28:38 -0400 Subject: [PATCH 47/75] Do the rest of the metrics --- src/ExtendedSimilarity.cpp | 24 ++++++++++++++++++++---- 1 file changed, 20 insertions(+), 4 deletions(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 20c12c855c..e8c1c4056a 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -1,7 +1,7 @@ #include "ExtendedSimilarity.h" #include "DataSet_Coords.h" #include "CpptrajStdio.h" -#include // ceil, pow +#include // ceil, pow, sqrt /** CONSTRUCTOR for MSD - sum of squares array, number of atoms. */ ExtendedSimilarity::Opts::Opts(Darray const& sq_sum, unsigned int natoms) : @@ -136,10 +136,8 @@ const /** \return Extended comparison value. * \param c_sum Column sum of the data - * \param sq_sum Column sum of the squared data (MSD only) - * \param metricIn Similarity metric to use * \param Nframes Number of samples (frames) - * \param Natoms Number of atoms (MSD only) + * \param opts Options */ double ExtendedSimilarity::Comparison(Darray const& c_sum, unsigned int Nframes, Opts const& opts) @@ -157,6 +155,24 @@ const val = (sqrt(count.w_a_ * count.w_d_) + count.w_a_) / (sqrt(count.a_ * count.d_) + count.a_ + count.total_dis_); break; + case FAI : + val = (count.w_a_ + 0.5 * count.w_d_) / (count.p_); break; + case GLE : + val = (2 * count.w_a_) / (2 * count.a_ + count.total_dis_); break; + case JA : + val = (3 * count.w_a_) / (3 * count.a_ + count.total_dis_); break; + case JT : + val = (count.w_a_) / (count.a_ + count.total_dis_); break; + case RT : + val = (count.total_w_sim_) / (count.p_ + count.total_dis_); break; + case RR : + val = (count.w_a_) / (count.p_); break; + case SM : + val = (count.total_w_sim_) / (count.p_); break; + case SS1 : + val = (count.w_a_) / (count.a_ + 2 * count.total_dis_); break; + case SS2 : + val = (2 * count.total_w_sim_) / (count.p_ + count.total_sim_); break; default: mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", MetricStr_[opts.Metric()]); From 129c14efda0972d6043535e43b5d7cd3332c77c4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 10:30:55 -0400 Subject: [PATCH 48/75] Hide some debug info --- src/ExtendedSimilarity.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index e8c1c4056a..a585e449d8 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -148,7 +148,7 @@ const Counters count; if (opts.Metric() != MSD) count = calculate_counters(c_sum, Nframes, opts); - mprintf("%10.8g %10.8g %10.8g %10.8g %10.8g\n", count.w_a_, count.w_d_, count.a_, count.d_, count.total_dis_); + //mprintf("%10.8g %10.8g %10.8g %10.8g %10.8g\n", count.w_a_, count.w_d_, count.a_, count.d_, count.total_dis_); switch (opts.Metric()) { case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; case BUB : From 4e29aeb183a29b9c6ac7fcedf27abb7a3c9e584d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 10:42:13 -0400 Subject: [PATCH 49/75] Hide some debug info --- src/Exec_CrdTransform.cpp | 4 ++-- src/ExtendedSimilarity.cpp | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 7512b992d6..48219b069e 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -224,8 +224,8 @@ const //mprintf("%i\n", crdIn->Top().Natom()); double val = ExtSim.Comparison(c_arr, Nframes-1, opts); - //dbg.Printf("%8u %16.8f\n", idx, val); - mprintf("%8u %16.8f\n", idx, val); + dbg.Printf("%8u %16.8f\n", idx, val); + //mprintf("%8u %16.8f\n", idx, val); } dbg.CloseFile(); } diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index a585e449d8..0e5700c353 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -377,7 +377,7 @@ const count.d_ = Bsum(d_indices); count.total_dis_ = Bsum(dis_indices); - mprintf("%g %g %g\n", count.a_, count.d_, count.total_dis_); + //mprintf("%g %g %g\n", count.a_, count.d_, count.total_dis_); Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); //printDarray( a_w_array ); @@ -389,13 +389,13 @@ const count.w_a_ = Dsum( a_w_array ); count.w_d_ = Dsum( d_w_array ); count.total_w_dis_ = Dsum( total_w_dis_array ); - mprintf("%10.8f %10.8f %10.8f\n", count.w_a_, count.w_d_, count.total_w_dis_); + //mprintf("%10.8f %10.8f %10.8f\n", count.w_a_, count.w_d_, count.total_w_dis_); count.total_sim_ = count.a_ + count.d_; count.total_w_sim_ = count.w_a_ + count.w_d_; count.p_ = count.total_sim_ + count.total_dis_; count.w_p_ = count.total_w_sim_ + count.total_w_dis_; - mprintf("%8g %10.8f %8g %10.8f\n", count.total_sim_, count.total_w_sim_, count.p_, count.w_p_); + //mprintf("%8g %10.8f %8g %10.8f\n", count.total_sim_, count.total_w_sim_, count.p_, count.w_p_); return count; } From 8b6472c58aae8ecccc53c0eb4f5449dd48f1403a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 11:26:11 -0400 Subject: [PATCH 50/75] Sort indices --- src/Exec_CrdTransform.cpp | 31 +++++++++++++++++++++++++------ 1 file changed, 25 insertions(+), 6 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 48219b069e..e0f99bba7e 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -1,7 +1,7 @@ #include "Exec_CrdTransform.h" #include "CpptrajStdio.h" #include "Constants.h" -#include // std::max,min +#include // std::max,min,sort #include // floor /// Get the minimum and maximum coordinates in a given frame, store in min and max @@ -175,15 +175,15 @@ const mprinterr("Error: Must specify either number to trim or cutoff, but not both.\n"); return 1; } - int cutoff; + unsigned int cutoff; if (n_trimmed >= 0) { - cutoff = n_trimmed; + cutoff = (unsigned int)n_trimmed; mprintf("\t# to trim: %i\n", n_trimmed); } else { - cutoff = (int)(floor(Nframes * cutoffIn)); + cutoff = (unsigned int)(floor(Nframes * cutoffIn)); mprintf("\tFraction of outliers to remove: %f\n", cutoffIn); } - mprintf("\tUsing cutoff value: %i\n", cutoff); + mprintf("\tUsing cutoff value: %u\n", cutoff); if (criterion == COMP_SIM) { // Comp sim @@ -207,9 +207,20 @@ const if (metric == ExtendedSimilarity::MSD) opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); else - opts = ExtendedSimilarity::Opts(metric); // FIXME + opts = ExtendedSimilarity::Opts(metric); // FIXME add more options if (!opts.IsValid(Nframes-1)) return 1; ExtendedSimilarity ExtSim; + + typedef std::pair IdxValPairType; + std::vector comp_sims; + comp_sims.reserve( crdIn->Size() ); + // For sorting IdxValPairType by values + struct IdxValPairCmp { + inline bool operator()(IdxValPairType const& first, IdxValPairType const& second) { + return (first.second < second.second); + } + }; + CpptrajFile dbg; dbg.OpenWrite("test.cpptraj.out"); for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { @@ -226,8 +237,16 @@ const double val = ExtSim.Comparison(c_arr, Nframes-1, opts); dbg.Printf("%8u %16.8f\n", idx, val); //mprintf("%8u %16.8f\n", idx, val); + comp_sims.push_back( IdxValPairType(idx, val) ); } dbg.CloseFile(); + + std::sort(comp_sims.begin(), comp_sims.end(), IdxValPairCmp()); + mprintf("["); + for (unsigned int idx = 0; idx < cutoff; idx++) { + mprintf(" %u", comp_sims[idx].first); + } + mprintf("]\n"); } return 0; From 9078de385a7942f4443e7240f7102a5d8fce8c74 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 11:46:56 -0400 Subject: [PATCH 51/75] Start creating output COORDS set if needed --- src/Exec_CrdTransform.cpp | 27 +++++++++++++++++++++------ 1 file changed, 21 insertions(+), 6 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index e0f99bba7e..e29c2322a8 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -256,10 +256,10 @@ const // Exec_CrdTransform::Help() void Exec_CrdTransform::Help() const { - mprintf("\t\n" + mprintf("\t [name ]\n" "\t{ rmsrefine [mask ] [mass] [rmstol ] |\n" "\t normcoords |\n" - "\t trim\n" + "\t trim [metric ] [{ntrimmed <#>|cutoff }]\n" "\t}\n"); } @@ -303,9 +303,10 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) } // Get COORDS set + std::string outname = argIn.GetStringKey("name"); std::string setname = argIn.GetStringNext(); if (setname.empty()) { - mprinterr("Error: %s: Specify COORDS dataset name.\n", argIn.Command()); + mprinterr("Error: %s: Specify input COORDS dataset name.\n", argIn.Command()); return CpptrajState::ERR; } DataSet_Coords* CRD = (DataSet_Coords*)State.DSL().FindSetOfGroup( setname, DataSet::COORDINATES ); @@ -322,6 +323,20 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) mprinterr("Error: TRAJ sets not yet supported.\n"); // FIXME return CpptrajState::ERR; } + // ----- No more input args processed below here --------- + + // Set up output set if needed TODO FRAMES set + DataSet_Coords* OUT = 0; + if (!outname.empty()) { + OUT = (DataSet_Coords*)State.DSL().AddSet( DataSet::COORDS, MetaData(outname) ); + if (OUT == 0) { + mprinterr("Error: Could not create output coords set %s\n", outname.c_str()); + return CpptrajState::ERR; + } + } + if (OUT == 0) { + OUT = CRD; + } // Set up mask if (mask.MaskStringSet()) { @@ -334,10 +349,10 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) int err = 0; switch (mode) { - case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, CRD); break; - case NORMCOORDS : err = normalizeCoords(CRD, CRD); break; + case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, OUT); break; + case NORMCOORDS : err = normalizeCoords(CRD, OUT); break; // TODO pass in criterion - case TRIM : err = trimOutliers(n_trimmed, cutoff, metric, COMP_SIM, CRD, CRD); break; // FIXME + case TRIM : err = trimOutliers(n_trimmed, cutoff, metric, COMP_SIM, CRD, OUT); break; // FIXME default : err = 1; break; } if (err != 0) return CpptrajState::ERR; From 9255fcf1e7cad77439a7f0fe65f520a88bc937ea Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 11:49:53 -0400 Subject: [PATCH 52/75] Ensure new output coords are set up --- src/Exec_CrdTransform.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index e29c2322a8..5964183ea1 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -333,6 +333,10 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) mprinterr("Error: Could not create output coords set %s\n", outname.c_str()); return CpptrajState::ERR; } + if (OUT->CoordsSetup( CRD->Top(), CRD->CoordsInfo() )) { + mprinterr("Error: Could not set up output coords set %s\n", OUT->legend()); + return CpptrajState::ERR; + } } if (OUT == 0) { OUT = CRD; From e8e65d0ed32f137e0bfc0607e2df6ab1d22a8c88 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 11:56:08 -0400 Subject: [PATCH 53/75] Start handling cases where the length of input coord set will be modified --- src/Exec_CrdTransform.cpp | 21 ++++++++++++++++++++- test/Test_RefineTrajectory/RunTest.sh | 1 + 2 files changed, 21 insertions(+), 1 deletion(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 5964183ea1..0db6eb89bd 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -274,6 +274,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) double cutoff = -1.0; ExtendedSimilarity::MetricType metric = ExtendedSimilarity::NO_METRIC; // Determine mode + bool lengthWillBeModified = false; enum ModeType { RMSREFINE = 0, NORMCOORDS, TRIM, UNSPECIFIED }; ModeType mode = UNSPECIFIED; if (argIn.hasKey("rmsrefine")) { @@ -284,6 +285,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) } else if (argIn.hasKey("normcoords")) { mode = NORMCOORDS; } else if (argIn.hasKey("trim")) { + lengthWillBeModified = true; mode = TRIM; n_trimmed = argIn.getKeyInt("ntrimmed", -1); cutoff = argIn.getKeyDouble("cutoff", -1.0); @@ -338,8 +340,24 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) return CpptrajState::ERR; } } + bool needToDeleteCRD = false; if (OUT == 0) { - OUT = CRD; + if (!lengthWillBeModified) + OUT = CRD; + else { + // Need to replace CRD with a new set. Remove CRD from master DSL. + needToDeleteCRD = true; + State.DSL().PopSet( CRD ); + OUT = (DataSet_Coords*)State.DSL().AddSet( DataSet::COORDS, CRD->Meta() ); + if (OUT == 0) { + mprinterr("Error: Could not replace coords set %s\n", CRD->legend()); + return CpptrajState::ERR; + } + if (OUT->CoordsSetup( CRD->Top(), CRD->CoordsInfo() )) { + mprinterr("Error: Could not set up replacement coords set %s\n", OUT->legend()); + return CpptrajState::ERR; + } + } } // Set up mask @@ -359,6 +377,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) case TRIM : err = trimOutliers(n_trimmed, cutoff, metric, COMP_SIM, CRD, OUT); break; // FIXME default : err = 1; break; } + if (needToDeleteCRD) delete CRD; if (err != 0) return CpptrajState::ERR; return CpptrajState::OK; diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index a1ca245e67..3450023181 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -73,6 +73,7 @@ loadcrd ../tz2.nc name MyCrd crdtransform MyCrd trim cutoff 0.1 #crdout MyCrd normcoords.crd +list EOF RunCpptraj "$TESTNAME, using crdtransform trim" } From 149ae3f707858146e0befc11d5bd1556bd065713 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 11:59:47 -0400 Subject: [PATCH 54/75] Do allocation if length will not be modified --- src/Exec_CrdTransform.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 0db6eb89bd..173d5372ce 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -339,6 +339,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) mprinterr("Error: Could not set up output coords set %s\n", OUT->legend()); return CpptrajState::ERR; } + if (!lengthWillBeModified) OUT->Allocate( DataSet::SizeArray(1, CRD->Size()) ); } bool needToDeleteCRD = false; if (OUT == 0) { From 189479f52168db0b352317afe89b6788eab2b9e8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 12:03:32 -0400 Subject: [PATCH 55/75] Test using new output coords --- src/Exec_CrdTransform.cpp | 6 ++++-- test/Test_RefineTrajectory/RunTest.sh | 12 +++++++++++- 2 files changed, 15 insertions(+), 3 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 173d5372ce..e4633e7594 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -22,7 +22,7 @@ const { mprintf("\tNormalize coordinates between 0 and 1.\n"); mprintf("\tInput coords: %s\n", crdIn->legend()); - mprintf("\tOutput coords: %s\n", crdIn->legend()); + mprintf("\tOutput coords: %s\n", crdOut->legend()); // Get max and min X Y and Z Frame frmIn = crdIn->AllocateFrame(); crdIn->GetFrame(0, frmIn); @@ -86,7 +86,7 @@ const { mprintf("\tRMS iterative refinement.\n"); mprintf("\tInput coords: %s\n", crdIn->legend()); - mprintf("\tOutput coords: %s\n", crdIn->legend()); + mprintf("\tOutput coords: %s\n", crdOut->legend()); mprintf("\tAtom mask: %s\n", maskIn.MaskString()); mprintf("\tRMS Tolerance: %g Ang.\n", tolIn); if (useMass) @@ -157,6 +157,8 @@ int Exec_CrdTransform::trimOutliers(int n_trimmed, double cutoffIn, const { mprintf("\tTrimming outliers.\n"); + mprintf("\tInput coords: %s\n", crdIn->legend()); + mprintf("\tOutput coords: %s\n", crdOut->legend()); mprintf("\tUsing metric: %s\n", ExtendedSimilarity::metricStr(metric)); mprintf("\tCriterion: %s\n", CriterionStr_[criterion]); unsigned int Ncoords = crdIn->Top().Natom() * 3; diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index 3450023181..93263b0824 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles cpptraj.in rms.dat refinedcoords.crd normcoords.crd +CleanFiles cpptraj.in rms.dat refinedcoords.crd normcoords.crd normcoords2.crd INPUT='-i cpptraj.in' @@ -63,6 +63,16 @@ crdout MyCrd normcoords.crd EOF RunCpptraj "$TESTNAME, using crdtransform normcoords" DoTest normcoords.crd.save normcoords.crd + + cat > cpptraj.in < Date: Wed, 20 Sep 2023 13:47:44 -0400 Subject: [PATCH 56/75] Populate trim output set --- src/Exec_CrdTransform.cpp | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index e4633e7594..732fc34665 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -244,12 +244,25 @@ const dbg.CloseFile(); std::sort(comp_sims.begin(), comp_sims.end(), IdxValPairCmp()); + std::vector keepFrame(comp_sims.size(), true); mprintf("["); + unsigned int nToRemove = 0; for (unsigned int idx = 0; idx < cutoff; idx++) { mprintf(" %u", comp_sims[idx].first); + keepFrame[comp_sims[idx].first] = false; + nToRemove++; } mprintf("]\n"); - } + mprintf("\tRemoving %u frames.\n", nToRemove); + + // Populate the output trajectory + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { + if (keepFrame[idx]) { + crdIn->GetFrame(idx, frmIn); + crdOut->AddFrame( frmIn ); + } + } + } // END if comp sim return 0; } From 2edb9faa4426a69c1b82aed70095727a11bc75ba Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 20 Sep 2023 14:56:49 -0400 Subject: [PATCH 57/75] Add trimcoords test save --- test/Test_RefineTrajectory/RunTest.sh | 6 +- .../Test_RefineTrajectory/trimcoords.crd.save | 6098 +++++++++++++++++ 2 files changed, 6102 insertions(+), 2 deletions(-) create mode 100644 test/Test_RefineTrajectory/trimcoords.crd.save diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index 93263b0824..bf2f4ade25 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -2,7 +2,8 @@ . ../MasterTest.sh -CleanFiles cpptraj.in rms.dat refinedcoords.crd normcoords.crd normcoords2.crd +CleanFiles cpptraj.in rms.dat refinedcoords.crd normcoords.crd normcoords2.crd \ + trimcoords.crd INPUT='-i cpptraj.in' @@ -82,10 +83,11 @@ parm ../tz2.parm7 loadcrd ../tz2.nc name MyCrd crdtransform MyCrd trim cutoff 0.1 -#crdout MyCrd normcoords.crd +crdout MyCrd trimcoords.crd list EOF RunCpptraj "$TESTNAME, using crdtransform trim" + DoTest trimcoords.crd.save trimcoords.crd } # -------------------------------------- diff --git a/test/Test_RefineTrajectory/trimcoords.crd.save b/test/Test_RefineTrajectory/trimcoords.crd.save new file mode 100644 index 0000000000..1dccf5ed2b --- /dev/null +++ b/test/Test_RefineTrajectory/trimcoords.crd.save @@ -0,0 +1,6098 @@ +Cpptraj Generated trajectory + -0.027 5.820 3.740 0.820 5.975 3.213 0.033 4.833 3.946 -0.756 + 6.013 3.068 -0.071 6.706 4.913 -1.057 6.646 5.376 0.824 6.149 + 6.016 0.306 5.266 6.392 0.910 7.014 6.673 2.089 5.873 5.457 + 2.256 4.976 5.755 0.103 8.134 4.414 -0.953 8.641 4.041 1.322 + 8.673 4.356 2.088 8.193 4.807 1.569 9.949 3.715 0.833 10.714 + 3.960 2.858 10.518 4.303 3.663 9.909 3.892 2.963 10.412 5.383 + 3.240 11.932 4.005 2.774 13.050 4.605 2.351 13.091 5.597 3.402 + 14.149 4.051 3.437 15.035 4.535 4.116 13.874 2.903 4.848 14.639 + 1.986 4.925 15.712 2.078 5.597 13.963 1.016 6.059 14.495 0.197 + 5.567 12.564 1.033 6.244 12.112 0.322 4.714 11.815 1.853 4.796 + 10.738 1.864 4.026 12.458 2.894 1.695 9.803 2.206 1.156 10.633 + 1.477 2.434 8.816 1.694 2.904 8.148 2.288 2.243 8.260 0.369 + 2.382 9.029 -0.391 3.253 7.124 0.236 3.010 6.531 -0.646 4.625 + 7.779 0.105 4.623 8.523 -0.691 4.900 8.252 1.048 5.344 6.993 + -0.127 3.391 6.294 1.367 2.928 5.480 1.158 0.839 7.695 0.210 + 0.331 6.897 0.994 0.118 8.266 -0.758 0.592 8.725 -1.522 -1.322 + 8.408 -0.680 -1.579 8.591 0.363 -1.796 9.604 -1.501 -2.864 9.603 + -1.286 -1.590 9.385 -2.548 -1.341 10.977 -1.123 -0.426 11.693 -1.816 + 0.125 11.406 -2.699 -0.296 12.928 -1.212 0.190 13.682 -1.675 -1.166 + 13.104 -0.155 -1.488 14.217 0.631 -0.992 15.175 0.679 -2.355 14.028 + 1.714 -2.530 14.813 2.434 -2.957 12.775 1.883 -3.567 12.661 2.767 + -2.784 11.752 0.944 -3.422 10.888 1.064 -1.753 11.821 -0.006 -1.994 + 7.097 -1.064 -2.946 6.654 -0.425 -1.626 6.553 -2.226 -0.852 6.941 + -2.747 -2.222 5.404 -2.877 -3.263 5.415 -2.554 -2.219 5.544 -4.396 + -1.251 5.730 -4.862 -2.898 6.358 -4.647 -2.780 4.342 -5.151 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-4.208 -2.460 + 1.649 -2.725 -3.716 0.482 -2.135 -3.902 -0.317 -2.514 -4.636 1.581 + -2.885 -4.141 2.478 -3.209 -5.980 1.378 -2.558 -6.561 0.725 -3.385 + -6.801 2.652 -2.381 -6.885 3.067 -4.000 -6.236 3.352 -3.853 -7.765 + 2.449 -4.503 -5.782 0.856 -4.414 -5.967 -0.082 -1.025 -4.898 1.751 + -0.433 -5.547 0.891 -0.497 -4.411 2.876 -1.089 -3.842 3.465 0.854 + -4.559 3.377 1.471 -4.840 2.523 1.420 -3.216 3.833 0.890 -2.905 + 4.733 1.217 -2.444 3.090 2.903 -3.294 3.999 3.841 -3.371 3.028 + 3.589 -3.288 1.981 5.123 -3.263 3.530 5.933 -3.199 2.931 5.034 + -3.118 4.900 5.958 -2.938 5.936 6.996 -2.864 5.649 5.592 -2.975 + 7.287 6.303 -2.856 8.091 4.238 -3.187 7.571 3.905 -3.125 8.597 + 3.252 -3.296 6.584 2.221 -3.563 6.764 3.660 -3.202 5.243 1.069 + -5.739 4.313 0.206 -6.172 5.074 2.286 -6.260 4.137 2.804 -5.974 + 3.319 2.664 -7.587 4.580 1.845 -8.238 4.887 3.326 -8.371 3.451 + 3.737 -9.309 3.825 4.177 -7.860 3.000 2.352 -8.742 2.337 1.942 + -7.855 1.853 1.600 -9.393 2.782 2.988 -9.427 1.130 3.561 -10.258 + 1.539 3.707 -8.752 0.666 1.842 -9.775 0.184 1.293 -8.888 -0.133 + 1.178 -10.402 0.777 2.342 -10.506 -0.990 1.591 -10.918 -1.525 2.856 + -9.871 -1.584 2.950 -11.187 -0.558 3.624 -7.552 5.760 3.228 -7.661 + 6.919 4.865 -7.157 5.468 5.084 -6.939 4.506 5.842 -6.694 6.431 + 6.513 -7.498 6.732 6.465 -5.917 5.988 5.330 -6.282 7.301 From 62d00600731133cf4635c027e521474ac2a0990d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 21 Sep 2023 09:50:22 -0400 Subject: [PATCH 58/75] Fold Opts into ExtendedSimiliarity --- src/Exec_CrdTransform.cpp | 20 +++- src/ExtendedSimilarity.cpp | 228 ++++++++++++++++++++++--------------- src/ExtendedSimilarity.h | 57 +++------- 3 files changed, 172 insertions(+), 133 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 732fc34665..6f7a08c0c6 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -189,7 +189,7 @@ const if (criterion == COMP_SIM) { // Comp sim - std::vector c_sum( Ncoords, 0.0 ); +/* std::vector c_sum( Ncoords, 0.0 ); std::vector sq_sum_total( Ncoords, 0.0 ); Frame frmIn = crdIn->AllocateFrame(); // Get sum and sum squares for each coordinate @@ -211,7 +211,9 @@ const else opts = ExtendedSimilarity::Opts(metric); // FIXME add more options if (!opts.IsValid(Nframes-1)) return 1; + ExtendedSimilarity ExtSim;*/ ExtendedSimilarity ExtSim; + if (ExtSim.SetOpts( metric, crdIn->Size(), Ncoords )) return 1; typedef std::pair IdxValPairType; std::vector comp_sims; @@ -223,7 +225,7 @@ const } }; - CpptrajFile dbg; +/* dbg.OpenWrite("test.cpptraj.out"); for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { crdIn->GetFrame(idx, frmIn); @@ -240,8 +242,21 @@ const dbg.Printf("%8u %16.8f\n", idx, val); //mprintf("%8u %16.8f\n", idx, val); comp_sims.push_back( IdxValPairType(idx, val) ); + }*/ + ExtendedSimilarity::Darray csimvals = ExtSim.CalculateCompSim( *crdIn ); + if (csimvals.empty()) { + mprinterr("Error: No comparitive similarity values calculated.\n"); + return 1; } + // DEBUG + CpptrajFile dbg; + dbg.OpenWrite("test.cpptraj.out"); + for (ExtendedSimilarity::Darray::const_iterator it = csimvals.begin(); it != csimvals.end(); ++it) + dbg.Printf("%8li %16.8f\n", it - csimvals.begin(), *it); dbg.CloseFile(); + // Place values in sortable array + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) + comp_sims.push_back( IdxValPairType(idx, csimvals[idx]) ); std::sort(comp_sims.begin(), comp_sims.end(), IdxValPairCmp()); std::vector keepFrame(comp_sims.size(), true); @@ -256,6 +271,7 @@ const mprintf("\tRemoving %u frames.\n", nToRemove); // Populate the output trajectory + Frame frmIn = crdIn->AllocateFrame(); for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { if (keepFrame[idx]) { crdIn->GetFrame(idx, frmIn); diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 0e5700c353..86b41a1a4c 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -3,69 +3,78 @@ #include "CpptrajStdio.h" #include // ceil, pow, sqrt -/** CONSTRUCTOR for MSD - sum of squares array, number of atoms. */ -ExtendedSimilarity::Opts::Opts(Darray const& sq_sum, unsigned int natoms) : - metric_(MSD), - sq_sum_ptr_(&sq_sum), - natoms_(natoms) -{ } - -/** CONSTRUCTOR - metric, c. threshold type, c. threshold value, weight type, weight value */ -ExtendedSimilarity::Opts::Opts(MetricType mt, CoincidenceThresholdType ct, double cv, - WeightFactorType wt, double wv) : - metric_(mt), - cthreshType_(ct), - c_threshold_(cv), - wfactorType_(wt), - power_(wv) -{ } - -/** CONSTRUCTOR - metric only, defaults for the rest. */ -ExtendedSimilarity::Opts::Opts(MetricType mt) : - metric_(mt), +/** CONSTRUCTOR */ +ExtendedSimilarity::ExtendedSimilarity() : + metric_(NO_METRIC), cthreshType_(NO_THRESHOLD), c_threshold_(0), wfactorType_(FRACTION), power_(0) {} -/** \return True if options are valid. */ -bool ExtendedSimilarity::Opts::IsValid(unsigned int n_objects) const { +/** Set options - metric, c. threshold type, c. threshold value, weight type, weight value, + * nframes, ncoords. +  */ +int ExtendedSimilarity::SetOpts(MetricType mt, CoincidenceThresholdType ct, double cv, + WeightFactorType wt, double wv, unsigned int Nframes, + unsigned int Ncoords) +{ + metric_ = mt; + cthreshType_ = ct; + c_threshold_ = cv; + wfactorType_ = wt; + power_ = wv; + c_sum_.assign( Ncoords, 0.0 ); + return isValid(Nframes); +} + +/** Set options - metric, nframes, ncoords only; defaults for the rest. */ +int ExtendedSimilarity::SetOpts(MetricType mt, unsigned int Nframes, unsigned int Ncoords) +{ + metric_ = mt; + cthreshType_ = NO_THRESHOLD; + c_threshold_ = 0; + wfactorType_ = FRACTION; + power_ = 0; + c_sum_.assign( Ncoords, 0.0 ); + return isValid(Nframes); +} + +/** Check options and do any common setup. + * \return 0 if options are valid. + */ +int ExtendedSimilarity::isValid(unsigned int n_objects) { if (metric_ == MSD) { - if (sq_sum_ptr_ == 0 || sq_sum_ptr_->empty()) { - mprinterr("Error: Similarity options are set up for MSD metric but sum of squares array is empty.\n"); - return false; + if (c_sum_.size() % 3 != 0) { + mprinterr("Error: # of coords (%zu) is not divisible by 3; required for MSD.\n", c_sum_.size()); + return 1; } + natoms_ = c_sum_.size() / 3; if (natoms_ < 1) { mprinterr("Error: Similarity options are set up for MSD metric but # atoms < 1.\n"); - return false; + return 1; } + sq_sum_.assign( c_sum_.size(), 0.0 ); } else if (metric_ == NO_METRIC) { mprinterr("Error: Similarity options metric not set.\n"); - return false; + return 1; } else { if (cthreshType_ == N_OBJECTS) { if ((unsigned int)c_threshold_ >= n_objects) { mprinterr("Error: c_threshold cannot be equal or greater to n_objects.\n"); - return false; + return 1; } } else if (cthreshType_ == FRAC_OBJECTS) { bool in_range = (c_threshold_ > 0 && c_threshold_ < 1); if (!in_range) { mprinterr("Error: c_threshold fraction must be between 0 and 1.\n"); - return false; + return 1; } } } - return true; + return 0; } -// ----------------------------------------------------------------------------- - -/** CONSTRUCTOR */ -ExtendedSimilarity::ExtendedSimilarity() -{} - /** Strings corresponding to MetricType */ const char* ExtendedSimilarity::MetricStr_[] = { "Mean-squared deviation", @@ -113,44 +122,99 @@ ExtendedSimilarity::MetricType ExtendedSimilarity::TypeFromKeyword(std::string c return NO_METRIC; } -/** \return Extended comparison value for COORDS set. */ -/*double ExtendedSimilarity::Comparison(DataSet_Coords& crdIn, MetricType metricIn) -const +/// For debug, print double array. +static inline void printDarray(std::vector const& arr) { + int col = 0; + mprintf("["); + for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) { + mprintf(" %10.8g", *it); + col++; + if (col == 6) { + mprintf("\n"); + col = 0; + } + } + mprintf("]\n"); +} + +/** Calculate the comparitive similarity values for COORDS set. */ +ExtendedSimilarity::Darray ExtendedSimilarity::CalculateCompSim(DataSet_Coords& crdIn) { - unsigned int Ncoords = crdIn.Top().Natom() * 3; - unsigned int Nelements = crdIn.Size() * Ncoords; - Darray c_sum( Ncoords, 0.0 ); - Darray sq_sum_total( Ncoords, 0.0 ); + // Sanity check + if (metric_ == NO_METRIC || c_sum_.empty()) { + mprinterr("Internal Error: ExtendedSimilarity::Comparison() called before SetOpts().\n"); + return Darray(); + } + + unsigned int Nframes = crdIn.Size(); + unsigned int Ncoords = c_sum_.size(); Frame frmIn = crdIn.AllocateFrame(); - // Get sum and sum squares for each coordinate - for (unsigned int idx = 0; idx < crdIn.Size(); idx++) { - crdIn.GetFrame(idx, frmIn); - for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { - c_sum[icrd] = frmIn[icrd]; - sq_sum_total[icrd] = frmIn[icrd] * frmIn[icrd]; + if (metric_ == MSD) { + // Get sum and sum squares for each coordinate + for (unsigned int idx = 0; idx < Nframes; idx++) { + crdIn.GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { + c_sum_[icrd] += frmIn[icrd]; + sq_sum_[icrd] += frmIn[icrd] * frmIn[icrd]; + } + } + } else { + // Get sum for each coordinate + for (unsigned int idx = 0; idx < Nframes; idx++) { + crdIn.GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) + c_sum_[icrd] += frmIn[icrd]; } } - return ExtendedSimilarity::Comparison(c_sum, sq_sum_total, metricIn, - Nelements-1, crdIn.Top().Natom()); -}*/ -/** \return Extended comparison value. + // For each frame, get the comp. similarity + Darray comp_sims; + comp_sims.reserve( Nframes ); + Darray c_arr(c_sum_.size(), 0.0); + if (metric_ == MSD) { + Darray sq_arr(sq_sum_.size(), 0.0); + for (unsigned int idx = 0; idx < Nframes; idx++) { + crdIn.GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { + c_arr[icrd] = c_sum_[icrd] - frmIn[icrd]; + sq_arr[icrd] = sq_sum_[icrd] - (frmIn[icrd]*frmIn[icrd]); + } + //printDarray(sq_arr); + //printDarray(c_sum); + double val = msd_condensed(c_arr, sq_arr, Nframes-1, natoms_); + //mprintf("%8u %16.8f\n", idx, val); + comp_sims.push_back( val ); + } + } else { + for (unsigned int idx = 0; idx < Nframes; idx++) { + crdIn.GetFrame(idx, frmIn); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) + c_arr[icrd] = c_sum_[icrd] - frmIn[icrd]; + //printDarray(c_sum); + double val = Comparison(c_arr, Nframes-1); + //mprintf("%8u %16.8f\n", idx, val); + comp_sims.push_back( val ); + } + } + + return comp_sims; +} + +/** \return Extended comparison value. Should NOT be called for MSD. * \param c_sum Column sum of the data * \param Nframes Number of samples (frames) - * \param opts Options */ -double ExtendedSimilarity::Comparison(Darray const& c_sum, unsigned int Nframes, - Opts const& opts) +double ExtendedSimilarity::Comparison(Darray const& c_sum, unsigned int Nframes) const { - double val = 0; Counters count; - if (opts.Metric() != MSD) - count = calculate_counters(c_sum, Nframes, opts); + count = calculate_counters(c_sum, Nframes); //mprintf("%10.8g %10.8g %10.8g %10.8g %10.8g\n", count.w_a_, count.w_d_, count.a_, count.d_, count.total_dis_); - switch (opts.Metric()) { - case MSD : val = msd_condensed(c_sum, opts.Sq_sum(), Nframes, opts.Natoms()); break; + switch (metric_) { + case MSD : + mprinterr("Internal Error: ExtendedSimilarity::Comparison() called for MSD metric.\n"); + break; case BUB : val = (sqrt(count.w_a_ * count.w_d_) + count.w_a_) / (sqrt(count.a_ * count.d_) + count.a_ + count.total_dis_); @@ -175,12 +239,10 @@ const val = (2 * count.total_w_sim_) / (count.p_ + count.total_sim_); break; default: mprinterr("Internal Error: ExtendedSimilarity::Comparison(): Metric '%s' is unhandled.\n", - MetricStr_[opts.Metric()]); + MetricStr_[metric_]); } - if (opts.Metric() != MSD) - val = 1 - val; - - return val; + // NOTE 1 - val is invalid for MSD, but we should not be here for MSD + return 1 - val; } /** Mean-squared deviation @@ -246,21 +308,6 @@ ExtendedSimilarity::Darray ExtendedSimilarity::f_one(Darray const& in, unsigned } // ------------------------------------- -/// For debug, print double array. -static inline void printDarray(std::vector const& arr) { - int col = 0; - mprintf("["); - for (std::vector::const_iterator it = arr.begin(); it != arr.end(); ++it) { - mprintf(" %10.8g", *it); - col++; - if (col == 6) { - mprintf("\n"); - col = 0; - } - } - mprintf("]\n"); -} - /// For debug, print boolean array static inline void printBarray(std::vector const& arr) { int col = 0; @@ -318,28 +365,25 @@ ExtendedSimilarity::Darray ExtendedSimilarity::absSubArray(Darray const& d, Barr /** Calculate 1-similarity, 0-similarity, and dissimilarity counters. * \param c_total Column sum of the data (c_sum) * \param n_objects Number of samples (frames) - * \param opts Extended similarity options */ ExtendedSimilarity::Counters - ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects, - Opts const& opts) + ExtendedSimilarity::calculate_counters(Darray const& c_total, unsigned int n_objects) const { // Assign c_threshold unsigned int c_threshold; - switch (opts.CoincidenceThreshold()) { + switch (cthreshType_) { case NO_THRESHOLD : c_threshold = n_objects % 2; break; case DISSIMILAR : c_threshold = ceil(n_objects / 2); break; - case N_OBJECTS : c_threshold = (unsigned int)opts.CoincidenceThresholdVal(); break; - case FRAC_OBJECTS : c_threshold = (unsigned int)(opts.CoincidenceThresholdVal() * n_objects); break; + case N_OBJECTS : c_threshold = (unsigned int)c_threshold_; break; + case FRAC_OBJECTS : c_threshold = (unsigned int)(c_threshold_ * n_objects); break; } // Set w_factor - double power = opts.WeightFactorPower(); typedef Darray (*WgtFxnType)(Darray const&, unsigned int, double); WgtFxnType f_s; // Similarity function WgtFxnType f_d; // Dissimilarity function - switch(opts.WeightFactor()) { + switch(wfactorType_) { case POWER: f_s = f_s_power; f_d = f_d_power; @@ -379,11 +423,11 @@ const //mprintf("%g %g %g\n", count.a_, count.d_, count.total_dis_); - Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power ); + Darray a_w_array = f_s( subArray(c_total, a_indices, n_objects), n_objects, power_ ); //printDarray( a_w_array ); - Darray d_w_array = f_s( absSubArray(c_total, d_indices, n_objects), n_objects, power ); + Darray d_w_array = f_s( absSubArray(c_total, d_indices, n_objects), n_objects, power_ ); //printDarray( d_w_array ); - Darray total_w_dis_array = f_d( absSubArray(c_total, dis_indices, n_objects), n_objects, power ); + Darray total_w_dis_array = f_d( absSubArray(c_total, dis_indices, n_objects), n_objects, power_ ); //printDarray( total_w_dis_array ); count.w_a_ = Dsum( a_w_array ); diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 58d8ee236b..885160164c 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -36,18 +36,21 @@ class ExtendedSimilarity { POWER, ///< similarity = n^-(n_objects - d[k]), dissimilarity = n^-(d[k] - n_objects % 2) OTHER ///< similarity = dissimilarity = 1 }; + /// CONSTRUCTOR ExtendedSimilarity(); - /// Hold extended similarity options - class Opts; + /// Set options - metric, c. threshold type, c. threshold value, weight type, weight value, #frames, #coords + int SetOpts(MetricType, CoincidenceThresholdType, double, WeightFactorType, double, unsigned int, unsigned int); + /// Set options - metric, #frames, #coords + int SetOpts(MetricType, unsigned int, unsigned int); + /// \return Char string corresponding to given MetricType static const char* metricStr(MetricType); /// \return Type corresponding to given keyword static MetricType TypeFromKeyword(std::string const&); - /// \return Extended comparison value for given COORDS set TODO c_threshold, w_factor - //double Comparison(DataSet_Coords&, MetricType) const; - /// \return Extended comparison value for given arrays - double Comparison(Darray const&, unsigned int, Opts const&) const; + + /// Calculate complimentary similarity over given COORDS set + Darray CalculateCompSim(DataSet_Coords&); private: typedef std::vector Barray; /// Hold counters from calculate_counters @@ -71,53 +74,29 @@ class ExtendedSimilarity { static const char* MetricStr_[]; /// Keywords corresponding to MetricType static const char* MetricKeys_[]; + + /// \return 1 if set up is invalid + int isValid(unsigned int); + /// \return Extended comparison value for given arrays + double Comparison(Darray const&, unsigned int) const; /// Calculate MSD from sum and squared sum arrays double msd_condensed(Darray const&, Darray const&, unsigned int, unsigned int) const; /// \return Sub-array based on values of given boolean array static inline Darray subArray(Darray const&, Barray const&, unsigned int); + /// \return Absolute value sub-array based on values of given boolean array static inline Darray absSubArray(Darray const&, Barray const&, unsigned int); /// Calculate 1-similarity, 0-similarity, and dissimilarity counters from sum array - Counters calculate_counters(Darray const&, unsigned int, Opts const&) const; + Counters calculate_counters(Darray const&, unsigned int) const; static Darray f_s_power(Darray const&, unsigned int, double); static Darray f_d_power(Darray const&, unsigned int, double); static Darray f_s_frac(Darray const&, unsigned int, double); static Darray f_d_frac(Darray const&, unsigned int, double); static Darray f_one(Darray const&, unsigned int, double); -}; -// ----------------------------------------------------------------------------- -/** Hold options for extended similarity. */ -class ExtendedSimilarity::Opts { - public: - /// Blank constructor - Opts() : metric_(NO_METRIC) {} - /// MSD constructor - Sum of squares, number of atoms - Opts(Darray const&, unsigned int); - /// Constructor - metric, c. threshold type, c. threshold value, weight type, weight value - Opts(MetricType, CoincidenceThresholdType, double, WeightFactorType, double); - /// Constructor - metric only (not MSD!) - Opts(MetricType); - /// \return Metric type - MetricType Metric() const { return metric_; } - /// \return Sum of squares array (MSD) - Darray const& Sq_sum() const { return *sq_sum_ptr_; } - /// \return Number of atoms (MSD) - unsigned int Natoms() const { return natoms_; } - /// \return Coincidence threshold type - CoincidenceThresholdType CoincidenceThreshold() const { return cthreshType_; } - /// \return Coincidence threshold value - double CoincidenceThresholdVal() const { return c_threshold_; } - /// \return Weight factor type - WeightFactorType WeightFactor() const { return wfactorType_; } - /// \return Weight factor power (for type POWER) - double WeightFactorPower() const { return power_; } - - /// \return True if options are valid. Takes total number of objects (frames) to check - bool IsValid(unsigned int) const; - private: MetricType metric_; ///< Desired metric - Darray const* sq_sum_ptr_; ///< Pointer to sum of squares array (MSD) + Darray c_sum_; ///< Sum array + Darray sq_sum_; ///< Sum of squares array (MSD) unsigned int natoms_; ///< Number of atoms (MSD) CoincidenceThresholdType cthreshType_; ///< Coincidence threshold type double c_threshold_; ///< Coincidence threshold value From f324aa2e5a1ee1ee42ec39adf7bb2756726768b3 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 21 Sep 2023 10:14:18 -0400 Subject: [PATCH 59/75] Start code for medioid. --- src/Exec_CrdTransform.cpp | 28 +++++++++++++++------------- src/ExtendedSimilarity.cpp | 14 +++++++++++++- src/ExtendedSimilarity.h | 2 ++ 3 files changed, 30 insertions(+), 14 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 6f7a08c0c6..4363bf260c 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -187,6 +187,20 @@ const } mprintf("\tUsing cutoff value: %u\n", cutoff); + ExtendedSimilarity ExtSim; + if (ExtSim.SetOpts( metric, crdIn->Size(), Ncoords )) return 1; + ExtendedSimilarity::Darray csimvals = ExtSim.CalculateCompSim( *crdIn ); + if (csimvals.empty()) { + mprinterr("Error: No comparitive similarity values calculated.\n"); + return 1; + } + // DEBUG + CpptrajFile dbg; + dbg.OpenWrite("test.cpptraj.out"); + for (ExtendedSimilarity::Darray::const_iterator it = csimvals.begin(); it != csimvals.end(); ++it) + dbg.Printf("%8li %16.8f\n", it - csimvals.begin(), *it); + dbg.CloseFile(); + if (criterion == COMP_SIM) { // Comp sim /* std::vector c_sum( Ncoords, 0.0 ); @@ -212,8 +226,6 @@ const opts = ExtendedSimilarity::Opts(metric); // FIXME add more options if (!opts.IsValid(Nframes-1)) return 1; ExtendedSimilarity ExtSim;*/ - ExtendedSimilarity ExtSim; - if (ExtSim.SetOpts( metric, crdIn->Size(), Ncoords )) return 1; typedef std::pair IdxValPairType; std::vector comp_sims; @@ -243,17 +255,7 @@ const //mprintf("%8u %16.8f\n", idx, val); comp_sims.push_back( IdxValPairType(idx, val) ); }*/ - ExtendedSimilarity::Darray csimvals = ExtSim.CalculateCompSim( *crdIn ); - if (csimvals.empty()) { - mprinterr("Error: No comparitive similarity values calculated.\n"); - return 1; - } - // DEBUG - CpptrajFile dbg; - dbg.OpenWrite("test.cpptraj.out"); - for (ExtendedSimilarity::Darray::const_iterator it = csimvals.begin(); it != csimvals.end(); ++it) - dbg.Printf("%8li %16.8f\n", it - csimvals.begin(), *it); - dbg.CloseFile(); + // Place values in sortable array for (unsigned int idx = 0; idx < crdIn->Size(); idx++) comp_sims.push_back( IdxValPairType(idx, csimvals[idx]) ); diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 86b41a1a4c..f12fe961f6 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -149,7 +149,9 @@ ExtendedSimilarity::Darray ExtendedSimilarity::CalculateCompSim(DataSet_Coords& unsigned int Nframes = crdIn.Size(); unsigned int Ncoords = c_sum_.size(); Frame frmIn = crdIn.AllocateFrame(); + c_sum_.assign( Ncoords, 0.0 ); if (metric_ == MSD) { + sq_sum_.assign( Ncoords, 0.0 ); // Get sum and sum squares for each coordinate for (unsigned int idx = 0; idx < Nframes; idx++) { crdIn.GetFrame(idx, frmIn); @@ -167,7 +169,7 @@ ExtendedSimilarity::Darray ExtendedSimilarity::CalculateCompSim(DataSet_Coords& } } - // For each frame, get the comp. similarity + // For each frame, get the comp. similarity. Darray comp_sims; comp_sims.reserve( Nframes ); Darray c_arr(c_sum_.size(), 0.0); @@ -196,6 +198,16 @@ ExtendedSimilarity::Darray ExtendedSimilarity::CalculateCompSim(DataSet_Coords& comp_sims.push_back( val ); } } + // Record the medioid (max dissimilarity) + max_dissim_val_ = -1; + max_dissim_idx_ = -1; + for (Darray::const_iterator it = comp_sims.begin(); it != comp_sims.end(); ++it) { + if (*it > max_dissim_val_) { + max_dissim_val_ = *it; + max_dissim_idx_ = it - comp_sims.begin(); + } + } + mprintf("DEBUG: Max dissim. val %g at idx %li\n", max_dissim_val_, max_dissim_idx_); return comp_sims; } diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 885160164c..6cf7fe72e9 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -102,5 +102,7 @@ class ExtendedSimilarity { double c_threshold_; ///< Coincidence threshold value WeightFactorType wfactorType_; ///< Weight factor type double power_; ///< Power for weight factor power type + double max_dissim_val_; ///< Max dissimilarity value (medioid) + long int max_dissim_idx_; ///< Max dissimilarity index (medioid) }; #endif From 253dd4c3ab0955523ef3f745fbb3bf6b2709ee2d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 21 Sep 2023 10:38:33 -0400 Subject: [PATCH 60/75] Add criterion option --- src/Exec_CrdTransform.cpp | 21 ++++++++++++++++++--- src/Exec_CrdTransform.h | 2 +- 2 files changed, 19 insertions(+), 4 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 4363bf260c..82858a9136 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -136,7 +136,7 @@ const } const char* Exec_CrdTransform::CriterionStr_[] = { - "comp_sim", "sim_to_medioid", "No criterion" + "comp_sim", "sim_to_medoid", "No criterion" }; static inline void printDarray(std::vector const& array) { @@ -292,7 +292,8 @@ void Exec_CrdTransform::Help() const mprintf("\t [name ]\n" "\t{ rmsrefine [mask ] [mass] [rmstol ] |\n" "\t normcoords |\n" - "\t trim [metric ] [{ntrimmed <#>|cutoff }]\n" + "\t trim [metric ] [{ntrimmed <#>|cutoff }]\n + [criterion {comp|medoid}]]\n" "\t}\n"); } @@ -306,6 +307,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) int n_trimmed = -1; double cutoff = -1.0; ExtendedSimilarity::MetricType metric = ExtendedSimilarity::NO_METRIC; + CriterionType criterion = NO_CRITERION; // Determine mode bool lengthWillBeModified = false; enum ModeType { RMSREFINE = 0, NORMCOORDS, TRIM, UNSPECIFIED }; @@ -332,6 +334,19 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) } else { metric = ExtendedSimilarity::MSD; } + std::string cstr = argIn.GetStringKey("criterion"); + if (!cstr.empty()) { + if (cstr == "comp") + criterion = COMP_SIM; + else if (cstr == "medoid") + criterion = SIM_TO_MEDOID; + else { + mprinterr("Error: Unrecognized criterion: %s\n", cstr.c_str()); + return CpptrajState::ERR; + } + } else { + criterion = COMP_SIM; + } } else { mprinterr("Error: Expected 'trim', 'rmsrefine', or 'normcoords'\n"); return CpptrajState::ERR; @@ -408,7 +423,7 @@ Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) case RMSREFINE : err = iterativeRmsRefinement(mask, useMass, rmsTol, CRD, OUT); break; case NORMCOORDS : err = normalizeCoords(CRD, OUT); break; // TODO pass in criterion - case TRIM : err = trimOutliers(n_trimmed, cutoff, metric, COMP_SIM, CRD, OUT); break; // FIXME + case TRIM : err = trimOutliers(n_trimmed, cutoff, metric, criterion, CRD, OUT); break; default : err = 1; break; } if (needToDeleteCRD) delete CRD; diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index 78eff2af8e..1d80029bc6 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -11,7 +11,7 @@ class Exec_CrdTransform : public Exec { RetType Execute(CpptrajState&, ArgList&); private: enum CriterionType { COMP_SIM = 0, ///< Remove most dissimilar objects based on complement similarity - SIM_TO_MEDIOID, ///< Remove most dissimilar objects based on similarity to medioid. + SIM_TO_MEDOID, ///< Remove most dissimilar objects based on similarity to medoid. NO_CRITERION }; static const char* CriterionStr_[]; From 2082e2e4db81b79e1585c7699773390134f30dc0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 21 Sep 2023 15:29:41 -0400 Subject: [PATCH 61/75] Start the sim to medoid code --- src/Exec_CrdTransform.cpp | 62 +++++++++++++++++++++++++++++--------- src/ExtendedSimilarity.cpp | 42 ++++++++++++++++++++++++++ src/ExtendedSimilarity.h | 6 ++++ 3 files changed, 96 insertions(+), 14 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 82858a9136..f9af703b86 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -163,6 +163,7 @@ const mprintf("\tCriterion: %s\n", CriterionStr_[criterion]); unsigned int Ncoords = crdIn->Top().Natom() * 3; unsigned int Nframes = crdIn->Size(); + Frame frmIn = crdIn->AllocateFrame(); mprintf("\t'%s' has %u coordinates, %u frames.\n", crdIn->legend(), Ncoords, Nframes); if (Nframes < 2) { mprintf("Warning: Less than 2 frames, nothing to trim.\n"); // TODO something with crdOut? @@ -201,8 +202,23 @@ const dbg.Printf("%8li %16.8f\n", it - csimvals.begin(), *it); dbg.CloseFile(); + typedef std::pair IdxValPairType; + std::vector comp_sims; + comp_sims.reserve( crdIn->Size() ); + // For sorting IdxValPairType by values + struct IdxValPairCmp { + inline bool operator()(IdxValPairType const& first, IdxValPairType const& second) { + return (first.second < second.second); + } + }; + struct ReverseIdxValPairCmp { + inline bool operator()(IdxValPairType const& first, IdxValPairType const& second) { + return (second.second < first.second); + } + }; + if (criterion == COMP_SIM) { - // Comp sim + // ----- Comp sim ------------------ /* std::vector c_sum( Ncoords, 0.0 ); std::vector sq_sum_total( Ncoords, 0.0 ); Frame frmIn = crdIn->AllocateFrame(); @@ -227,15 +243,7 @@ const if (!opts.IsValid(Nframes-1)) return 1; ExtendedSimilarity ExtSim;*/ - typedef std::pair IdxValPairType; - std::vector comp_sims; - comp_sims.reserve( crdIn->Size() ); - // For sorting IdxValPairType by values - struct IdxValPairCmp { - inline bool operator()(IdxValPairType const& first, IdxValPairType const& second) { - return (first.second < second.second); - } - }; + /* dbg.OpenWrite("test.cpptraj.out"); @@ -273,14 +281,40 @@ const mprintf("\tRemoving %u frames.\n", nToRemove); // Populate the output trajectory - Frame frmIn = crdIn->AllocateFrame(); for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { if (keepFrame[idx]) { crdIn->GetFrame(idx, frmIn); crdOut->AddFrame( frmIn ); } } - } // END if comp sim + } else if (criterion == SIM_TO_MEDOID) { + // ----- SIM TO MEDOID ------------- + if (ExtSim.MedoidIndex() < 0) { + mprinterr("Error: Medoid index is < 0\n"); + return 1; + } + // Get comp sim values to medoid + unsigned int medoid_index = (unsigned int)ExtSim.MedoidIndex(); + mprintf("DEBUG: Medoid index= %u (%li)\n", medoid_index,ExtSim.MedoidIndex()); + Frame medoid = crdIn->AllocateFrame(); + crdIn->GetFrame(medoid_index, medoid); + //mprintf("["); + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { + if (idx != medoid_index) { + //mprintf("DEBUG\n"); + crdIn->GetFrame(idx, frmIn); + comp_sims.push_back( IdxValPairType(idx, ExtSim.CalculateCompSim(frmIn, medoid)) ); + //mprintf(" %10.8g", comp_sims.back().second); + } + } + //mprintf("]\n"); + std::sort(comp_sims.begin(), comp_sims.end(), ReverseIdxValPairCmp()); + mprintf("["); + for (unsigned int idx = 0; idx < cutoff; idx++) { + mprintf(" %u", comp_sims[idx].first); + } + mprintf("]\n"); + } return 0; } @@ -292,8 +326,8 @@ void Exec_CrdTransform::Help() const mprintf("\t [name ]\n" "\t{ rmsrefine [mask ] [mass] [rmstol ] |\n" "\t normcoords |\n" - "\t trim [metric ] [{ntrimmed <#>|cutoff }]\n - [criterion {comp|medoid}]]\n" + "\t trim [metric ] [{ntrimmed <#>|cutoff }]\n" + "\t [criterion {comp|medoid}]]\n" "\t}\n"); } diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index f12fe961f6..381b5b8248 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -137,6 +137,48 @@ static inline void printDarray(std::vector const& arr) { mprintf("]\n"); } +static inline void printFrame(Frame const& arr) { + int col = 0; + mprintf("["); + for (int idx = 0; idx != arr.size(); idx++) { + mprintf(" %10.8g", arr[idx]); + col++; + if (col == 6) { + mprintf("\n"); + col = 0; + } + } + mprintf("]\n"); +} +/** Calculate the comparitive similarity value between two frames. */ +double ExtendedSimilarity::CalculateCompSim(Frame const& f1, Frame const& f2) +{ + // Sanity check + if (metric_ == NO_METRIC || c_sum_.empty()) { + mprinterr("Internal Error: ExtendedSimilarity::Comparison() called before SetOpts().\n"); + return 0; + } + //mprintf("["); + //printFrame(f1); + //printFrame(f2); + //mprintf("\n"); + double val = 0; + unsigned int Ncoords = c_sum_.size(); + //c_sum_.assign( Ncoords, 0.0 ); + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) + c_sum_[icrd] = f1[icrd] + f2[icrd]; + if (metric_ == MSD) { + for (unsigned int icrd = 0; icrd < Ncoords; icrd++) + sq_sum_[icrd] = (f1[icrd] * f1[icrd]) + (f2[icrd] * f2[icrd]); + val = msd_condensed(c_sum_, sq_sum_, 2, natoms_); + } else { + val = Comparison(c_sum_, 2); + } + //mprintf("DEBUG val=%10.8g\n",val); + + return val; +} + /** Calculate the comparitive similarity values for COORDS set. */ ExtendedSimilarity::Darray ExtendedSimilarity::CalculateCompSim(DataSet_Coords& crdIn) { diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 6cf7fe72e9..6aec1093f5 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -4,6 +4,7 @@ #include // Fwd declares class DataSet_Coords; +class Frame; /// Implements extended similarity comparisons class ExtendedSimilarity { public: @@ -51,6 +52,11 @@ class ExtendedSimilarity { /// Calculate complimentary similarity over given COORDS set Darray CalculateCompSim(DataSet_Coords&); + /// Calculate complimentary similarity between two frames + double CalculateCompSim(Frame const&, Frame const&); + + /// \return Medoid frame index from last call to Darray CalculateCompSim + long int MedoidIndex() const { return max_dissim_idx_; } private: typedef std::vector Barray; /// Hold counters from calculate_counters From de67e79da915b621ccdb157caf431840ae03a451 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 21 Sep 2023 15:48:24 -0400 Subject: [PATCH 62/75] Actually remove frames for medoid trim --- src/Exec_CrdTransform.cpp | 39 +++++++++++++++++---------------------- 1 file changed, 17 insertions(+), 22 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index f9af703b86..0df335b0db 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -269,24 +269,7 @@ const comp_sims.push_back( IdxValPairType(idx, csimvals[idx]) ); std::sort(comp_sims.begin(), comp_sims.end(), IdxValPairCmp()); - std::vector keepFrame(comp_sims.size(), true); - mprintf("["); - unsigned int nToRemove = 0; - for (unsigned int idx = 0; idx < cutoff; idx++) { - mprintf(" %u", comp_sims[idx].first); - keepFrame[comp_sims[idx].first] = false; - nToRemove++; - } - mprintf("]\n"); - mprintf("\tRemoving %u frames.\n", nToRemove); - // Populate the output trajectory - for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { - if (keepFrame[idx]) { - crdIn->GetFrame(idx, frmIn); - crdOut->AddFrame( frmIn ); - } - } } else if (criterion == SIM_TO_MEDOID) { // ----- SIM TO MEDOID ------------- if (ExtSim.MedoidIndex() < 0) { @@ -309,13 +292,25 @@ const } //mprintf("]\n"); std::sort(comp_sims.begin(), comp_sims.end(), ReverseIdxValPairCmp()); - mprintf("["); - for (unsigned int idx = 0; idx < cutoff; idx++) { - mprintf(" %u", comp_sims[idx].first); - } - mprintf("]\n"); } + std::vector keepFrame(comp_sims.size(), true); + mprintf("["); + unsigned int nToRemove = 0; + for (unsigned int idx = 0; idx < cutoff; idx++) { + mprintf(" %u", comp_sims[idx].first); + keepFrame[comp_sims[idx].first] = false; + nToRemove++; + } + mprintf("]\n"); + mprintf("\tRemoving %u frames.\n", nToRemove); + // Populate the output trajectory + for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { + if (keepFrame[idx]) { + crdIn->GetFrame(idx, frmIn); + crdOut->AddFrame( frmIn ); + } + } return 0; } From f69110e586a29d3d4e74528a1dae5ba5876c069e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 08:48:29 -0400 Subject: [PATCH 63/75] Add trim coords medoid test --- test/Test_RefineTrajectory/RunTest.sh | 13 +- .../trimcoords2.crd.save | 6098 +++++++++++++++++ 2 files changed, 6110 insertions(+), 1 deletion(-) create mode 100644 test/Test_RefineTrajectory/trimcoords2.crd.save diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index bf2f4ade25..ee6e77ed65 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -3,7 +3,7 @@ . ../MasterTest.sh CleanFiles cpptraj.in rms.dat refinedcoords.crd normcoords.crd normcoords2.crd \ - trimcoords.crd + trimcoords.crd trimcoords2.crd INPUT='-i cpptraj.in' @@ -88,6 +88,17 @@ list EOF RunCpptraj "$TESTNAME, using crdtransform trim" DoTest trimcoords.crd.save trimcoords.crd + + cat > cpptraj.in < Date: Fri, 22 Sep 2023 08:49:35 -0400 Subject: [PATCH 64/75] Test create new coords set for trim --- test/Test_RefineTrajectory/RunTest.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/Test_RefineTrajectory/RunTest.sh b/test/Test_RefineTrajectory/RunTest.sh index ee6e77ed65..8316c7c6f9 100755 --- a/test/Test_RefineTrajectory/RunTest.sh +++ b/test/Test_RefineTrajectory/RunTest.sh @@ -93,8 +93,8 @@ EOF parm ../tz2.parm7 loadcrd ../tz2.nc name MyCrd -crdtransform MyCrd trim cutoff 0.1 criterion medoid -crdout MyCrd trimcoords2.crd +crdtransform MyCrd trim cutoff 0.1 criterion medoid name Out +crdout Out trimcoords2.crd list EOF RunCpptraj "$TESTNAME, using crdtransform trim criterion medoid" From bbb5fa2a6dc93265e5263fdc5770d069e9088ac6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 09:00:26 -0400 Subject: [PATCH 65/75] Improve docs, remove old code --- src/Exec_CrdTransform.cpp | 67 +++++--------------------------------- src/ExtendedSimilarity.cpp | 2 +- 2 files changed, 10 insertions(+), 59 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 0df335b0db..965c231860 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -135,16 +135,11 @@ const return 0; } +/** Strings corresponding to CriterionType */ const char* Exec_CrdTransform::CriterionStr_[] = { "comp_sim", "sim_to_medoid", "No criterion" }; -static inline void printDarray(std::vector const& array) { - mprintf("["); - for (std::vector::const_iterator it = array.begin(); it != array.end(); ++it) - mprintf(" %f", *it); - mprintf("]\n"); -} /** Trim a desired percentage of outliers (most dissimilar) from the COORDS * data set by calculating the largest complement similarity. @@ -178,6 +173,7 @@ const mprinterr("Error: Must specify either number to trim or cutoff, but not both.\n"); return 1; } + // Set cutoff value unsigned int cutoff; if (n_trimmed >= 0) { cutoff = (unsigned int)n_trimmed; @@ -187,7 +183,7 @@ const mprintf("\tFraction of outliers to remove: %f\n", cutoffIn); } mprintf("\tUsing cutoff value: %u\n", cutoff); - + // Do extended similarity calculation for each frame ExtendedSimilarity ExtSim; if (ExtSim.SetOpts( metric, crdIn->Size(), Ncoords )) return 1; ExtendedSimilarity::Darray csimvals = ExtSim.CalculateCompSim( *crdIn ); @@ -201,7 +197,7 @@ const for (ExtendedSimilarity::Darray::const_iterator it = csimvals.begin(); it != csimvals.end(); ++it) dbg.Printf("%8li %16.8f\n", it - csimvals.begin(), *it); dbg.CloseFile(); - + // Array type for sorting by sim. value while preserving indices typedef std::pair IdxValPairType; std::vector comp_sims; comp_sims.reserve( crdIn->Size() ); @@ -219,66 +215,19 @@ const if (criterion == COMP_SIM) { // ----- Comp sim ------------------ -/* std::vector c_sum( Ncoords, 0.0 ); - std::vector sq_sum_total( Ncoords, 0.0 ); - Frame frmIn = crdIn->AllocateFrame(); - // Get sum and sum squares for each coordinate - for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { - crdIn->GetFrame(idx, frmIn); - for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { - c_sum[icrd] += frmIn[icrd]; - sq_sum_total[icrd] += frmIn[icrd] * frmIn[icrd]; - } - } - //printDarray(sq_sum_total); - // For each frame, get the comp. similarity - std::vector c_arr(Ncoords, 0.0); - std::vector sq_arr(Ncoords, 0.0); - // Set up extended similarity options TODO should just be part of ExtendedSimilarity? - ExtendedSimilarity::Opts opts; - if (metric == ExtendedSimilarity::MSD) - opts = ExtendedSimilarity::Opts(sq_arr, crdIn->Top().Natom()); - else - opts = ExtendedSimilarity::Opts(metric); // FIXME add more options - if (!opts.IsValid(Nframes-1)) return 1; - ExtendedSimilarity ExtSim;*/ - - - -/* - dbg.OpenWrite("test.cpptraj.out"); - for (unsigned int idx = 0; idx < crdIn->Size(); idx++) { - crdIn->GetFrame(idx, frmIn); - for (unsigned int icrd = 0; icrd < Ncoords; icrd++) { - c_arr[icrd] = c_sum[icrd] - frmIn[icrd]; - sq_arr[icrd] = sq_sum_total[icrd] - (frmIn[icrd]*frmIn[icrd]); - } - //mprintf("%u\n", Nframes-1); - //printDarray(sq_arr); - //printDarray(c_sum); - //mprintf("%i\n", crdIn->Top().Natom()); - - double val = ExtSim.Comparison(c_arr, Nframes-1, opts); - dbg.Printf("%8u %16.8f\n", idx, val); - //mprintf("%8u %16.8f\n", idx, val); - comp_sims.push_back( IdxValPairType(idx, val) ); - }*/ - - // Place values in sortable array + // Place values in sortable array and sort lowest to highest. for (unsigned int idx = 0; idx < crdIn->Size(); idx++) comp_sims.push_back( IdxValPairType(idx, csimvals[idx]) ); - std::sort(comp_sims.begin(), comp_sims.end(), IdxValPairCmp()); - } else if (criterion == SIM_TO_MEDOID) { // ----- SIM TO MEDOID ------------- + mprintf("\tMedoid index= %li\n", ExtSim.MedoidIndex() + 1); if (ExtSim.MedoidIndex() < 0) { mprinterr("Error: Medoid index is < 0\n"); return 1; } - // Get comp sim values to medoid + // Get comp sim values to medoid (excluding medoid) unsigned int medoid_index = (unsigned int)ExtSim.MedoidIndex(); - mprintf("DEBUG: Medoid index= %u (%li)\n", medoid_index,ExtSim.MedoidIndex()); Frame medoid = crdIn->AllocateFrame(); crdIn->GetFrame(medoid_index, medoid); //mprintf("["); @@ -291,8 +240,10 @@ const } } //mprintf("]\n"); + // Sort highest to lowest std::sort(comp_sims.begin(), comp_sims.end(), ReverseIdxValPairCmp()); } + // Remove frames up to the cutoff std::vector keepFrame(comp_sims.size(), true); mprintf("["); unsigned int nToRemove = 0; diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index 381b5b8248..c829bf1715 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -137,6 +137,7 @@ static inline void printDarray(std::vector const& arr) { mprintf("]\n"); } +/// For debug, print Frame static inline void printFrame(Frame const& arr) { int col = 0; mprintf("["); @@ -497,4 +498,3 @@ const return count; } - From 64f31a796c8bad7b172b801ccc70687ef60dcb14 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 09:02:24 -0400 Subject: [PATCH 66/75] Hide some debug info --- src/Exec_CrdTransform.cpp | 7 ++++--- src/Exec_CrdTransform.h | 4 +++- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 965c231860..c93f9a71c8 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -245,14 +245,14 @@ const } // Remove frames up to the cutoff std::vector keepFrame(comp_sims.size(), true); - mprintf("["); + if (debug_ > 0) mprintf("["); unsigned int nToRemove = 0; for (unsigned int idx = 0; idx < cutoff; idx++) { - mprintf(" %u", comp_sims[idx].first); + if (debug_ > 0) mprintf(" %u", comp_sims[idx].first+1); keepFrame[comp_sims[idx].first] = false; nToRemove++; } - mprintf("]\n"); + if (debug_ > 0) mprintf("]\n"); mprintf("\tRemoving %u frames.\n", nToRemove); // Populate the output trajectory @@ -280,6 +280,7 @@ void Exec_CrdTransform::Help() const // Exec_CrdTransform::Execute() Exec::RetType Exec_CrdTransform::Execute(CpptrajState& State, ArgList& argIn) { + debug_ = State.Debug(); AtomMask mask; bool useMass = false; double rmsTol = -1.0; diff --git a/src/Exec_CrdTransform.h b/src/Exec_CrdTransform.h index 1d80029bc6..096b60bd8b 100644 --- a/src/Exec_CrdTransform.h +++ b/src/Exec_CrdTransform.h @@ -5,7 +5,7 @@ /// Used to transform/condition coordinates class Exec_CrdTransform : public Exec { public: - Exec_CrdTransform() : Exec(COORDS) {} + Exec_CrdTransform() : Exec(COORDS), debug_(0) {} void Help() const; DispatchObject* Alloc() const { return (DispatchObject*)new Exec_CrdTransform(); } RetType Execute(CpptrajState&, ArgList&); @@ -21,5 +21,7 @@ class Exec_CrdTransform : public Exec { int normalizeCoords(DataSet_Coords*, DataSet_Coords*) const; int trimOutliers(int, double, ExtendedSimilarity::MetricType, CriterionType, DataSet_Coords*, DataSet_Coords*) const; + + int debug_; }; #endif From 2d662071ed524110874da998244b02c6ad6eea95 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 10:00:55 -0400 Subject: [PATCH 67/75] Add separate extended comparison command class --- src/Exec_ExtendedComparison.cpp | 74 +++++++++++++++++++++++++++++++++ src/Exec_ExtendedComparison.h | 12 ++++++ 2 files changed, 86 insertions(+) create mode 100644 src/Exec_ExtendedComparison.cpp create mode 100644 src/Exec_ExtendedComparison.h diff --git a/src/Exec_ExtendedComparison.cpp b/src/Exec_ExtendedComparison.cpp new file mode 100644 index 0000000000..9f211a02b1 --- /dev/null +++ b/src/Exec_ExtendedComparison.cpp @@ -0,0 +1,74 @@ +#include "Exec_ExtendedComparison.h" +#include "CpptrajStdio.h" +#include "ExtendedSimilarity.h" + +// Exec_ExtendedComparison::Help() +void Exec_ExtendedComparison::Help() const +{ + +} + +// Exec_ExtendedComparison::Execute() +Exec::RetType Exec_ExtendedComparison::Execute(CpptrajState& State, ArgList& argIn) +{ + // Metric + std::string mstr = argIn.GetStringKey("metric"); + ExtendedSimilarity::MetricType metric = ExtendedSimilarity::NO_METRIC; + if (!mstr.empty()) { + metric = ExtendedSimilarity::TypeFromKeyword( mstr ); + if (metric == ExtendedSimilarity::NO_METRIC) { + mprinterr("Error: Metric '%s' not recognized.\n", mstr.c_str()); + return CpptrajState::ERR; + } + } else { + metric = ExtendedSimilarity::MSD; + } + // Get output set + std::string outname = argIn.GetStringKey("name"); + DataSet* out = State.DSL().AddSet( DataSet::DOUBLE, outname, "EXTCOMP" ); + if (out == 0) { + mprinterr("Error: Could not set up output data set for extended comparison.\n"); + return CpptrajState::ERR; + } + // Get COORDS set + std::string setname = argIn.GetStringNext(); + if (setname.empty()) { + mprinterr("Error: %s: Specify input COORDS dataset name.\n", argIn.Command()); + return CpptrajState::ERR; + } + DataSet_Coords* CRD = (DataSet_Coords*)State.DSL().FindSetOfGroup( setname, DataSet::COORDINATES ); + if (CRD == 0) { + mprinterr("Error: %s: No COORDS set with name %s found.\n", argIn.Command(), setname.c_str()); + return CpptrajState::ERR; + } + mprintf("\tUsing set '%s'\n", CRD->legend()); + if (CRD->Size() < 1) { + mprinterr("Error: Set '%s' has no frames.\n", CRD->legend()); + return CpptrajState::ERR; + } + out->SetDim(Dimension::X, Dimension(1.0, 1.0, "Frame") ); // TODO make time an option? + out->Allocate( DataSet::SizeArray(1, CRD->Size()) ); + + mprintf("\tCalculating extended comparison similarity values.\n"); + mprintf("\tInput coords: %s\n", CRD->legend()); + mprintf("\tOutput set: %s\n", out->legend()); + mprintf("\tUsing metric: %s\n", ExtendedSimilarity::metricStr(metric)); + + // Do extended similarity calculation for each frame + // TODO have ExtendedSimilarity return a DataSet_double? + ExtendedSimilarity ExtSim; + if (ExtSim.SetOpts( metric, CRD->Size(), CRD->Top().Natom()*3 )) { + mprinterr("Error: Extended similarity setup failed.\n"); + return CpptrajState::ERR; + } + ExtendedSimilarity::Darray csimvals = ExtSim.CalculateCompSim( *CRD ); + if (csimvals.empty()) { + mprinterr("Error: No comparitive similarity values calculated.\n"); + return CpptrajState::ERR; + } + const double* dptr = &csimvals[0]; + for (unsigned int idx = 0; idx != csimvals.size(); idx++, dptr++) + out->Add(idx, dptr); + + return CpptrajState::OK; +} diff --git a/src/Exec_ExtendedComparison.h b/src/Exec_ExtendedComparison.h new file mode 100644 index 0000000000..01b6ea1021 --- /dev/null +++ b/src/Exec_ExtendedComparison.h @@ -0,0 +1,12 @@ +#ifndef INC_EXEC_EXTENDEDCOMPARISON_H +#define INC_EXEC_EXTENDEDCOMPARISON_H +#include "Exec.h" +/// Calculate extended comparison similarity values for a COORDS set +class Exec_ExtendedComparison : public Exec { + public: + Exec_ExtendedComparison() : Exec(COORDS) {} + void Help() const; + DispatchObject* Alloc() const { return (DispatchObject*)new Exec_ExtendedComparison(); } + RetType Execute(CpptrajState&, ArgList&); +}; +#endif From 80285bfca7c4f06c6527c075bcc5a0d260bcd62f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 10:01:13 -0400 Subject: [PATCH 68/75] Clean up messages, hide more debug --- src/Exec_CrdTransform.cpp | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index c93f9a71c8..28def894d7 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -185,18 +185,21 @@ const mprintf("\tUsing cutoff value: %u\n", cutoff); // Do extended similarity calculation for each frame ExtendedSimilarity ExtSim; - if (ExtSim.SetOpts( metric, crdIn->Size(), Ncoords )) return 1; + if (ExtSim.SetOpts( metric, crdIn->Size(), Ncoords )) { + mprinterr("Error: Extended similarity setup for trim failed.\n"); + return 1; + } ExtendedSimilarity::Darray csimvals = ExtSim.CalculateCompSim( *crdIn ); if (csimvals.empty()) { - mprinterr("Error: No comparitive similarity values calculated.\n"); + mprinterr("Error: No comparitive similarity values for trim calculated.\n"); return 1; } // DEBUG - CpptrajFile dbg; +/* CpptrajFile dbg; dbg.OpenWrite("test.cpptraj.out"); for (ExtendedSimilarity::Darray::const_iterator it = csimvals.begin(); it != csimvals.end(); ++it) dbg.Printf("%8li %16.8f\n", it - csimvals.begin(), *it); - dbg.CloseFile(); + dbg.CloseFile();*/ // Array type for sorting by sim. value while preserving indices typedef std::pair IdxValPairType; std::vector comp_sims; From 58d1dd6a3b13a759a1ab62539358a0afde7a31b5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 10:12:18 -0400 Subject: [PATCH 69/75] Enable extended comparison command, improve help --- src/Command.cpp | 2 ++ src/Exec_CrdTransform.cpp | 5 +++++ src/Exec_ExtendedComparison.cpp | 5 ++++- src/ExtendedSimilarity.cpp | 12 ++++++++++++ src/ExtendedSimilarity.h | 2 ++ src/cpptrajdepend | 3 ++- src/cpptrajfiles | 1 + 7 files changed, 28 insertions(+), 2 deletions(-) diff --git a/src/Command.cpp b/src/Command.cpp index 363aa3c5ac..16e34bc8c0 100644 --- a/src/Command.cpp +++ b/src/Command.cpp @@ -55,6 +55,7 @@ #include "Exec_SplitCoords.h" #include "Exec_CatCrd.h" #include "Exec_CrdTransform.h" +#include "Exec_ExtendedComparison.h" // ----- TRAJECTORY ------------------------------------------------------------ #include "Exec_Traj.h" // ----- TOPOLOGY -------------------------------------------------------------- @@ -271,6 +272,7 @@ void Command::Init() { Command::AddCmd( new Exec_CrdOut(), Cmd::EXE, 1, "crdout" ); Command::AddCmd( new Exec_CrdTransform(), Cmd::EXE, 1, "crdtransform" ); Command::AddCmd( new Exec_Emin(), Cmd::EXE, 1, "emin"); // hidden + Command::AddCmd( new Exec_ExtendedComparison(),Cmd::EXE,1, "extendedcomp" ); Command::AddCmd( new Exec_Graft(), Cmd::EXE, 1, "graft"); Command::AddCmd( new Exec_LoadCrd(), Cmd::EXE, 1, "loadcrd" ); Command::AddCmd( new Exec_LoadTraj(), Cmd::EXE, 1, "loadtraj" ); diff --git a/src/Exec_CrdTransform.cpp b/src/Exec_CrdTransform.cpp index 28def894d7..475d98a1e1 100644 --- a/src/Exec_CrdTransform.cpp +++ b/src/Exec_CrdTransform.cpp @@ -278,6 +278,11 @@ void Exec_CrdTransform::Help() const "\t trim [metric ] [{ntrimmed <#>|cutoff }]\n" "\t [criterion {comp|medoid}]]\n" "\t}\n"); + mprintf(" = %s\n", ExtendedSimilarity::MetricKeys().c_str()); + mprintf(" Transform a trajectory in one of several ways:\n" + " - rmsrefine : Do an iterative RMS refinement of all frames.\n" + " - normcoords : Normalize coordinates between 0.0 and 1.0.\n" + " - trim : Remove trajectory frames using extended similarity metrics.\n"); } // Exec_CrdTransform::Execute() diff --git a/src/Exec_ExtendedComparison.cpp b/src/Exec_ExtendedComparison.cpp index 9f211a02b1..53d20f6ae1 100644 --- a/src/Exec_ExtendedComparison.cpp +++ b/src/Exec_ExtendedComparison.cpp @@ -5,7 +5,10 @@ // Exec_ExtendedComparison::Help() void Exec_ExtendedComparison::Help() const { - + mprintf("\t [name ]\n" + "\t[metric ]\n"); + mprintf(" = %s\n", ExtendedSimilarity::MetricKeys().c_str()); + mprintf(" Calculate extended comparison similarity values for each trajectory frame.\n"); } // Exec_ExtendedComparison::Execute() diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index c829bf1715..ccbe82ff63 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -122,6 +122,18 @@ ExtendedSimilarity::MetricType ExtendedSimilarity::TypeFromKeyword(std::string c return NO_METRIC; } +/** \return string containing all metric keywords. */ +std::string ExtendedSimilarity::MetricKeys() { + std::string keys; + for (int i = 0; i < (int)NO_METRIC; i++) { + if (i == 0) + keys.assign( MetricKeys_[i] ); + else + keys.append( " " + std::string(MetricKeys_[i]) ); + } + return keys; +} + /// For debug, print double array. static inline void printDarray(std::vector const& arr) { int col = 0; diff --git a/src/ExtendedSimilarity.h b/src/ExtendedSimilarity.h index 6aec1093f5..41f7e5c31f 100644 --- a/src/ExtendedSimilarity.h +++ b/src/ExtendedSimilarity.h @@ -49,6 +49,8 @@ class ExtendedSimilarity { static const char* metricStr(MetricType); /// \return Type corresponding to given keyword static MetricType TypeFromKeyword(std::string const&); + /// \return string containing all metric keywords + static std::string MetricKeys(); /// Calculate complimentary similarity over given COORDS set Darray CalculateCompSim(DataSet_Coords&); diff --git a/src/cpptrajdepend b/src/cpptrajdepend index a1318895b0..e2c8c578a7 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -186,7 +186,7 @@ ClusterMap.o : ClusterMap.cpp AssociatedData.h ClusterMap.h Constants.h CpptrajF Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_AvgBox.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_Keep.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiPucker.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_ToroidalDiffusion.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_CalcDiffusion.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_TICA.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h Cluster/Algorithm.h Cluster/BestReps.h Cluster/CentroidArray.h Cluster/Cframes.h Cluster/Control.h Cluster/DrawGraph.h Cluster/List.h Cluster/Metric.h Cluster/MetricArray.h Cluster/Node.h Cluster/Sieve.h Cluster/Silhouette.h ClusterMap.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DiffusionResults.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Ewald.h EwaldOptions.h Ewald_ParticleMesh.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareClusters.h Exec_CompareEnergy.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CrdTransform.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_Flatten.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_HmassRepartition.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_ParseTiming.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_Random.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h ExtendedSimilarity.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h GIST_PME.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Pucker.h Pucker_PuckerMask.h Pucker_PuckerSearch.h Pucker_PuckerToken.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh helpme_standalone.h molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_AvgBox.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_Keep.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiPucker.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_ToroidalDiffusion.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_CalcDiffusion.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_TICA.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h Cluster/Algorithm.h Cluster/BestReps.h Cluster/CentroidArray.h Cluster/Cframes.h Cluster/Control.h Cluster/DrawGraph.h Cluster/List.h Cluster/Metric.h Cluster/MetricArray.h Cluster/Node.h Cluster/Sieve.h Cluster/Silhouette.h ClusterMap.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DiffusionResults.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Ewald.h EwaldOptions.h Ewald_ParticleMesh.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareClusters.h Exec_CompareEnergy.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CrdTransform.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_ExtendedComparison.h Exec_Flatten.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_HmassRepartition.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_ParseTiming.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_Random.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h ExtendedSimilarity.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h GIST_PME.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Pucker.h Pucker_PuckerMask.h Pucker_PuckerSearch.h Pucker_PuckerToken.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh helpme_standalone.h molsurf.h CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -299,6 +299,7 @@ Exec_DataFile.o : Exec_DataFile.cpp Action.h ActionList.h ActionState.h Analysis Exec_DataFilter.o : Exec_DataFilter.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataFilter.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFilter.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataSetCmd.o : Exec_DataSetCmd.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_Mesh.h DataSet_Vector.h DataSet_string.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataSetCmd.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Emin.o : Exec_Emin.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnergyArray.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Emin.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MdOpts.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_ExtendedComparison.o : Exec_ExtendedComparison.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ExtendedComparison.h ExtendedSimilarity.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Flatten.o : Exec_Flatten.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Flatten.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_GenerateAmberRst.o : Exec_GenerateAmberRst.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_GenerateAmberRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Graft.o : Exec_Graft.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Graft.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index 9fc856d8ed..224bdaae47 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -269,6 +269,7 @@ COMMON_SOURCES= \ Exec_DataFilter.cpp \ Exec_DataSetCmd.cpp \ Exec_Emin.cpp \ + Exec_ExtendedComparison.cpp \ Exec_Flatten.cpp \ Exec_GenerateAmberRst.cpp \ Exec_Graft.cpp \ From ec7d52d2526e11eb1b5c35a940836b8a0cd34580 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 10:28:14 -0400 Subject: [PATCH 70/75] Add out keyword --- src/Exec_ExtendedComparison.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/Exec_ExtendedComparison.cpp b/src/Exec_ExtendedComparison.cpp index 53d20f6ae1..d090bf5038 100644 --- a/src/Exec_ExtendedComparison.cpp +++ b/src/Exec_ExtendedComparison.cpp @@ -6,7 +6,7 @@ void Exec_ExtendedComparison::Help() const { mprintf("\t [name ]\n" - "\t[metric ]\n"); + "\t[metric ] [out ]\n"); mprintf(" = %s\n", ExtendedSimilarity::MetricKeys().c_str()); mprintf(" Calculate extended comparison similarity values for each trajectory frame.\n"); } @@ -33,6 +33,10 @@ Exec::RetType Exec_ExtendedComparison::Execute(CpptrajState& State, ArgList& arg mprinterr("Error: Could not set up output data set for extended comparison.\n"); return CpptrajState::ERR; } + // Output file + DataFile* df = State.DFL().AddDataFile( argIn.GetStringKey("out"), argIn ); + if (df != 0) + df->AddDataSet( out ); // Get COORDS set std::string setname = argIn.GetStringNext(); if (setname.empty()) { @@ -55,6 +59,8 @@ Exec::RetType Exec_ExtendedComparison::Execute(CpptrajState& State, ArgList& arg mprintf("\tCalculating extended comparison similarity values.\n"); mprintf("\tInput coords: %s\n", CRD->legend()); mprintf("\tOutput set: %s\n", out->legend()); + if (df != 0) + mprintf("\tWriting set to file: %s\n", df->DataFilename().full()); mprintf("\tUsing metric: %s\n", ExtendedSimilarity::metricStr(metric)); // Do extended similarity calculation for each frame From e2250ee6cfd72558a95b1744380a7ae1d6cca3a9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 10:35:23 -0400 Subject: [PATCH 71/75] Move SetDim so user args are not overwritten --- src/Exec_ExtendedComparison.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Exec_ExtendedComparison.cpp b/src/Exec_ExtendedComparison.cpp index d090bf5038..a8b15438d3 100644 --- a/src/Exec_ExtendedComparison.cpp +++ b/src/Exec_ExtendedComparison.cpp @@ -33,6 +33,7 @@ Exec::RetType Exec_ExtendedComparison::Execute(CpptrajState& State, ArgList& arg mprinterr("Error: Could not set up output data set for extended comparison.\n"); return CpptrajState::ERR; } + out->SetDim(Dimension::X, Dimension(1.0, 1.0, "Frame") ); // TODO make time an option? // Output file DataFile* df = State.DFL().AddDataFile( argIn.GetStringKey("out"), argIn ); if (df != 0) @@ -53,7 +54,6 @@ Exec::RetType Exec_ExtendedComparison::Execute(CpptrajState& State, ArgList& arg mprinterr("Error: Set '%s' has no frames.\n", CRD->legend()); return CpptrajState::ERR; } - out->SetDim(Dimension::X, Dimension(1.0, 1.0, "Frame") ); // TODO make time an option? out->Allocate( DataSet::SizeArray(1, CRD->Size()) ); mprintf("\tCalculating extended comparison similarity values.\n"); From 02351a6602a5c5bd0b4546886a1f0cec442bb981 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 10:56:11 -0400 Subject: [PATCH 72/75] Add ability to set all atoms into a single molecule for pseudo topologies --- src/DataIO_Numpy.cpp | 1 + src/ExtendedSimilarity.cpp | 2 +- src/Topology.cpp | 10 ++++++++++ src/Topology.h | 2 ++ 4 files changed, 14 insertions(+), 1 deletion(-) diff --git a/src/DataIO_Numpy.cpp b/src/DataIO_Numpy.cpp index 44945c04f7..2c6f04cf82 100644 --- a/src/DataIO_Numpy.cpp +++ b/src/DataIO_Numpy.cpp @@ -68,6 +68,7 @@ const Topology top; for (unsigned long iat = 0; iat != natoms; iat++) top.AddTopAtom( Atom("CA","C"), Residue("XXX", 1, ' ', ' ') ); + top.SetSingleMolecule(); top.CommonSetup(false, false); top.Summary(); diff --git a/src/ExtendedSimilarity.cpp b/src/ExtendedSimilarity.cpp index ccbe82ff63..b7824b7e8a 100644 --- a/src/ExtendedSimilarity.cpp +++ b/src/ExtendedSimilarity.cpp @@ -262,7 +262,7 @@ ExtendedSimilarity::Darray ExtendedSimilarity::CalculateCompSim(DataSet_Coords& max_dissim_idx_ = it - comp_sims.begin(); } } - mprintf("DEBUG: Max dissim. val %g at idx %li\n", max_dissim_val_, max_dissim_idx_); + //mprintf("DEBUG: Max dissim. val %g at idx %li\n", max_dissim_val_, max_dissim_idx_); return comp_sims; } diff --git a/src/Topology.cpp b/src/Topology.cpp index 39a5ccc6f4..703e866f3f 100644 --- a/src/Topology.cpp +++ b/src/Topology.cpp @@ -1175,6 +1175,16 @@ int Topology::DetermineMolecules() { return 0; } +/** Put all atoms in a single molecule. Mostly intended for cases + * where you want a pseudo-topology and do not really care about + * molecule info. + */ +int Topology::SetSingleMolecule() { + molecules_.clear(); + molecules_.push_back( Molecule(0, Natom()) ); + return 0; +} + // ----------------------------------------------------------------------------- // Topology::DetermineNumExtraPoints() void Topology::DetermineNumExtraPoints() { diff --git a/src/Topology.h b/src/Topology.h index b6946d4d69..7f0e67ca6e 100644 --- a/src/Topology.h +++ b/src/Topology.h @@ -98,6 +98,8 @@ class Topology { int NresInMol(int) const; /// Determine molecules based on bond information int DetermineMolecules(); + /// Designate all atoms as part of a single molecule. + int SetSingleMolecule(); // ----- Bond-specific routines -------------- size_t Nbonds() const { return bonds_.size()+bondsh_.size(); } BondArray const& Bonds() const { return bonds_; } From d7439204b592bf23149a19c4f31dd79acb32e6dd Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 12:54:44 -0400 Subject: [PATCH 73/75] No longer hidden --- src/Command.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Command.cpp b/src/Command.cpp index 16e34bc8c0..2311a4d316 100644 --- a/src/Command.cpp +++ b/src/Command.cpp @@ -271,7 +271,7 @@ void Command::Init() { Command::AddCmd( new Exec_CrdAction(), Cmd::EXE, 1, "crdaction" ); Command::AddCmd( new Exec_CrdOut(), Cmd::EXE, 1, "crdout" ); Command::AddCmd( new Exec_CrdTransform(), Cmd::EXE, 1, "crdtransform" ); - Command::AddCmd( new Exec_Emin(), Cmd::EXE, 1, "emin"); // hidden + Command::AddCmd( new Exec_Emin(), Cmd::EXE, 1, "emin"); Command::AddCmd( new Exec_ExtendedComparison(),Cmd::EXE,1, "extendedcomp" ); Command::AddCmd( new Exec_Graft(), Cmd::EXE, 1, "graft"); Command::AddCmd( new Exec_LoadCrd(), Cmd::EXE, 1, "loadcrd" ); From a9192af807ba0463a9ec397dc1af39f87b7f2e1a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 13:00:35 -0400 Subject: [PATCH 74/75] Update manual. --- doc/cpptraj.lyx | 537 +++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 536 insertions(+), 1 deletion(-) diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 6c06584d01..43128a7261 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -6253,7 +6253,7 @@ The following COORDS data set commands are available: \begin_layout Standard \align center \begin_inset Tabular - + @@ -6365,6 +6365,26 @@ Write a COORDS set to a file. \begin_inset Text +\begin_layout Plain Layout +crdtransform +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Transform a COORDS set in one of several ways. +\end_layout + +\end_inset + + + + +\begin_inset Text + \begin_layout Plain Layout createcrd \end_layout @@ -6405,6 +6425,27 @@ Run simple energy minimization on a frame of a COORDS set. \begin_inset Text +\begin_layout Plain Layout +extendedcomp +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Calculate extended comparison similarity values for each frame in COORDS + set. +\end_layout + +\end_inset + + + + +\begin_inset Text + \begin_layout Plain Layout graft \end_layout @@ -6726,6 +6767,147 @@ crd1 crdout crd1 crd1.pdb multi crdframes 1,10 \end_layout +\begin_layout Subsection +crdtransform +\end_layout + +\begin_layout LyX-Code +crdtransform [name ] +\end_layout + +\begin_layout LyX-Code + { rmsrefine [mask ] [mass] [rmstol ] | +\end_layout + +\begin_layout LyX-Code + normcoords | +\end_layout + +\begin_layout LyX-Code + trim [metric ] [{ntrimmed <#>|cutoff }] +\end_layout + +\begin_layout LyX-Code + [criterion {comp|medoid}]] +\end_layout + +\begin_layout LyX-Code + } +\end_layout + +\begin_deeper +\begin_layout Description + COORDS set to transform. +\end_layout + +\begin_layout Description +[name +\begin_inset space ~ +\end_inset + +] COORDS set to create; if not specified will be modified. +\end_layout + +\begin_layout Description +rmsrefine Do iterative RMS refinement. +\end_layout + +\begin_deeper +\begin_layout Description +[mask +\begin_inset space ~ +\end_inset + +] Mask of atoms to fit during refinement. +\end_layout + +\begin_layout Description +[mass] Mass-weight the refinement. +\end_layout + +\begin_layout Description +[rmstol +\begin_inset space ~ +\end_inset + +] Tolerance (in Ang.) below which RMS-refinement will stop. +\end_layout + +\end_deeper +\begin_layout Description +normcoords Normalize coordinates between 0.0 and 1.0 using the minimum and + maximum coordinate values. +\end_layout + +\begin_layout Description +trim Remove trajectory frames using extended similarity metrics. +\end_layout + +\begin_deeper +\begin_layout Description +[metric +\begin_inset space ~ +\end_inset + +] Metric to use; default MSD. +\end_layout + +\begin_layout Description +[{ntrimmed +\begin_inset space ~ +\end_inset + +<#>|cutoff +\begin_inset space ~ +\end_inset + +} # of frames or fraction of trajectory to trim. +\end_layout + +\begin_layout Description +[criterion +\begin_inset space ~ +\end_inset + +{comp|medoid}] Trim frames by comparitive similarity (i.e. + trim most dissimilar frames) or comparison to medoid (i.e. + trim most dissimilar to medoid frame). +\end_layout + +\end_deeper +\end_deeper +\begin_layout Standard +Transform a COORDS set in one of several ways. + Does not yet work with TRAJ data sets. + The iterative RMS refinement is similar to the procedure outlined by Klem + et al. + (J. + Chem. + Theory Comput. + 2022, 18, 3218−3230). + The extended similarity metrics are those defined by Racz et al. + (J. + Comp.-Aid. + Mol. + Design, 2022, 36, 157-173). +\end_layout + \begin_layout Subsection createcrd \end_layout @@ -6947,6 +7129,359 @@ Perform steepest descent minimization on a frame in a COORDS set using a A simple nonbonded term can be added as well if desired. \end_layout +\begin_layout Subsection +extendedcomp +\begin_inset CommandInset label +LatexCommand label +name "subsec:cpptraj-extendedcomp" + +\end_inset + + +\end_layout + +\begin_layout LyX-Code +extendedcomp [name ] +\end_layout + +\begin_layout LyX-Code + [metric ] [out ] +\end_layout + +\begin_layout LyX-Code + = msd bub fai gle ja jt rt rr sm ss1 ss2 +\end_layout + +\begin_deeper +\begin_layout Description + Input COORDS set. +\end_layout + +\begin_layout Description +[name +\begin_inset space ~ +\end_inset + +] Output data set name containing values. +\end_layout + +\begin_layout Description +[metric +\begin_inset space ~ +\end_inset + +] Metric to use. +\end_layout + +\begin_layout Description +[out +\begin_inset space ~ +\end_inset + +,file>] File to write values to. +\end_layout + +\begin_layout Standard +DataSets generated: +\end_layout + +\begin_layout Description + Set containing similarity values for each COORDS frame. +\end_layout + +\end_deeper +\begin_layout Standard +Calculate extended comparison similarity values for each frame in a COORDS + set. + The extended similarity metrics are those defined by Racz et al. + (J. + Comp.-Aid. + Mol. + Design, 2022, 36, 157-173). + The metrics are as follows: +\end_layout + +\begin_layout Standard +\begin_inset Tabular + + + + + + +\begin_inset Text + +\begin_layout Plain Layout + +\series bold +Keyword +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout + +\series bold +Metric +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +msd +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Mean-squared deviation. +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +bub +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Bhattacharyya's U coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +fai +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Faiman's coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +gle +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Gleason's coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +ja +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Jaccard's coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +jt +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Jaccard-Tanimoto coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +rt +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Rogers-Tanimoto coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +rr +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Russell-Rao coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +sm +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Simpson's coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +ss1 +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Sokal-Sneath 1 coefficient +\end_layout + +\end_inset + + + + +\begin_inset Text + +\begin_layout Plain Layout +ss2 +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Sokal-Sneath 2 coefficient +\end_layout + +\end_inset + + + + +\end_inset + + +\end_layout + \begin_layout Subsection graft \end_layout From cbdf381438a8f6222fce81597f44e1c3339ddde0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 22 Sep 2023 13:00:51 -0400 Subject: [PATCH 75/75] Revision bump for crdtransform and extendedcomp --- src/Version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Version.h b/src/Version.h index da68c718d0..4c7559c4c1 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V6.20.4" +#define CPPTRAJ_INTERNAL_VERSION "V6.20.5" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif