From 00c87eb03f7c9be510abfee29093b721059ad869 Mon Sep 17 00:00:00 2001 From: gwirn <71886945+gwirn@users.noreply.github.com> Date: Tue, 4 Jun 2024 16:57:14 +0200 Subject: [PATCH] rewrite of the PDBData class to use MDAnalysis to read different trajectory formats --- README.md | 2 +- src/molearn/data/pdb_data.py | 373 ++-- src/molearn/trainers/trainer.py | 2 +- test/MurD_test.dcd | Bin 0 -> 631572 bytes test/MurD_test_topo.pdb | 3290 +++++++++++++++++++++++++++++++ test/test_pdbdata.py | 108 +- 6 files changed, 3609 insertions(+), 166 deletions(-) create mode 100644 test/MurD_test.dcd create mode 100644 test/MurD_test_topo.pdb diff --git a/README.md b/README.md index 965c70d..1175740 100644 --- a/README.md +++ b/README.md @@ -24,6 +24,7 @@ The current version of molearn only supports Linux, and has verified to support * numpy * PyTorch (1.7+) * [Biobox](https://github.com/Degiacomi-Lab/biobox) +* [MDAnalysis](https://www.mdanalysis.org/) #### Optional Packages @@ -42,7 +43,6 @@ To calculate DOPE and Ramachandran scores during analysis: * [cctbx](https://cctbx.github.io/) To run the GUI: -* [MDAnalysis](https://www.mdanalysis.org/) * [plotly](https://plotly.com/python/) * [NGLView](http://nglviewer.org/nglview/latest/) diff --git a/src/molearn/data/pdb_data.py b/src/molearn/data/pdb_data.py index 9a002b4..7c3806d 100644 --- a/src/molearn/data/pdb_data.py +++ b/src/molearn/data/pdb_data.py @@ -1,129 +1,216 @@ -import numpy as np -import torch +from __future__ import annotations from copy import deepcopy import biobox as bb +import os +import sys +import warnings +import pandas as pd +import numpy as np +import torch +import MDAnalysis as mda + +sys.path.insert(0, os.path.join(os.path.abspath(os.pardir), "src")) +warnings.filterwarnings("ignore") + +radii = { + "H": 1.20, + "N": 1.55, + "NA": 2.27, + "CU": 1.40, + "CL": 1.75, + "C": 1.70, + "O": 1.52, + "I": 1.98, + "P": 1.80, + "B": 1.85, + "BR": 1.85, + "S": 1.80, + "SE": 1.90, + "F": 1.47, + "FE": 1.80, + "K": 2.75, + "MN": 1.73, + "MG": 1.73, + "ZN": 1.39, + "HG": 1.8, + "XE": 1.8, + "AU": 1.8, + "LI": 1.8, + ".": 1.8, +} class PDBData: - - def __init__(self, filename=None, fix_terminal=False, atoms=None): - ''' + def __init__(self, filename=None, topology=None, fix_terminal=False, atoms=None): + """ Create object enabling the manipulation of multi-PDB files into a dataset suitable for training. - + :param filename: None, str or list of strings. If not None, :func:`import_pdb ` is called on each filename provided. :param fix_terminal: if True, calls :func:`fix_terminal ` after import, and before atomselect :param atoms: if not None, calls :func:`atomselect ` - ''' - if isinstance(filename, str): - self.import_pdb(filename) - elif filename is not None: - for _filename in filename: - self.import_pdb(_filename) - - if fix_terminal: - self.fix_terminal() - if atoms is not None: - self.atomselect(atoms=atoms) - - def import_pdb(self, filename): - ''' - Load multiPDB file. - This command can be called multiple times to load many datasets, if these feature the same number of atoms - - :param filename: path to multiPDB file. - ''' - if not hasattr(self, '_mol'): - self._mol = bb.Molecule() - self._mol.import_pdb(filename) - if not hasattr(self, 'filename'): - self.filename = [] - self.filename.append(filename) + """ + + self.filename = filename + self.topology = topology + if filename is not None: + self.import_pdb(filename, topology) + if fix_terminal: + self.fix_terminal() + if atoms is not None: + self.atomselect(atoms=atoms) + + def import_pdb(self, filename: str | list[str], topology: str): + """ + Load one or multiple trajectory files + + :parameter + * filename: the path the the trajectory as a str or a list of filepaths to multiple trajectories + """ + self._mol = mda.Universe(topology, filename) def fix_terminal(self): - ''' - Rename OT1 N-terminal Oxygen to O if terminal oxygens are named OT1 and OT2 otherwise no oxygen will be selected during an atomselect using atoms = ['CA', 'C','N','O','CB']. No template will be found for terminal residue in openmm_loss. Alternative solution is to use atoms = ['CA', 'C', 'N', 'O', 'CB', 'OT1']. instead. - ''' - ot1 = np.where(self._mol.data['name']=='OT1')[0] - ot2 = np.where(self._mol.data['name']=='OT2')[0] - if len(ot1)!=0 and len(ot2)!=0: - self._mol.data.loc[ot1,'name']='O' - - def atomselect(self, atoms, ignore_atoms=[]): - ''' - From all imported PDBs, extract only atoms of interest. - :func:`import_pdb ` must have been called at least once, either at class instantiation or as a separate call. - - :param atoms: list of atom names, or "no_hydrogen". - ''' - if atoms == "*": - _atoms = list(np.unique(self._mol.data["name"].values)) - for to_remove in ignore_atoms: - if to_remove in _atoms: - _atoms.remove(to_remove) - elif atoms == "no_hydrogen": - _atoms = self.atoms # list(np.unique(self._mol.data["name"].values)) #all the atoms - _plain_atoms = [] - for a in _atoms: - if a in self._mol.knowledge['atomtype']: - _plain_atoms.append(self._mol.knowledge['atomtype'][a]) - elif a[:-1] in self._mol.knowledge['atomtype']: - _plain_atoms.append(self._mol.knowledge['atomtype'][a[:-1]]) - print(f'Could not find {a}. I am assuing you meant {a[:-1]} instead.') - elif a[:-2] in self._mol.knowledge['atomtype']: - _plain_atoms.append(self._mol.knowledge['atomtype'][a[:-2]]) - print(f'Could not find {a}. I am assuming you meant {a[:-2]} instead.') - else: - _plain_atoms.append(self._mol.knowledge['atomtype'][a]) # if above failed just raise the keyerror - _atoms = [atom for atom, element in zip(_atoms, _plain_atoms) if element != 'H'] - else: - _atoms = [_a for _a in atoms if _a not in ignore_atoms] + """ + Rename OT1 N-terminal Oxygen to O if terminal oxygens are named OT1 and OT2 otherwise no oxygen will be selected during an atomselect using atoms = ['CA', 'C','N','O','CB']. No template will be found for terminal residue in openmm_loss. + """ + if ( + len(self._mol.select_atoms("name OT1")) > 0 + and len(self._mol.select_atoms("name OT2")) > 0 + ): + tmp_names = self._mol.atoms.names + tmp_names[tmp_names == "OT1"] = "O" + self._mol.atoms.names = tmp_names + + def atomselect(self, atoms: str | list[str]): + """ + Select atoms of interest - _, self._idxs = self._mol.atomselect("*", "*", _atoms, get_index=True) - self._mol = self._mol.get_subset(self._idxs) + :param str | list[str] atoms: if str then should be used with the MDAnalysis atom selection syntax + `https://userguide.mdanalysis.org/1.1.1/selections.html` + or a list like `["CA", ..., "O"]` + """ + + selection_string = "" + if isinstance(atoms, list): + selection_string = " or ".join([f"name {i}" for i in atoms]) + elif isinstance(atoms, str): + selection_string = atoms + else: + raise ValueError("Unsuported atom selection") + self._mol.atoms = self._mol.select_atoms(selection_string) def prepare_dataset(self): - ''' + """ Once all datasets have been loaded, normalise data and convert into `torch.Tensor` (ready for training) - ''' - if not hasattr(self, 'dataset'): - assert hasattr(self, '_mol'), 'You need to call import_pdb before preparing the dataset' - self.dataset = self._mol.coordinates.copy() - - if not hasattr(self, 'std'): + """ + if not hasattr(self, "dataset"): + assert hasattr( + self, "_mol" + ), "You need to call import_pdb before preparing the dataset" + + self.dataset = np.asarray( + [self._mol.atoms.positions.astype(float) for _ in self._mol.trajectory] + ) + if not hasattr(self, "std"): self.std = self.dataset.std() - if not hasattr(self, 'mean'): + if not hasattr(self, "mean"): self.mean = self.dataset.mean() self.dataset -= self.mean self.dataset /= self.std self.dataset = torch.from_numpy(self.dataset).float() - self.dataset = self.dataset.permute(0,2,1) - print(f'Dataset.shape: {self.dataset.shape}') - print(f'mean: {str(self.mean)}, std: {str(self.std)}') + self.dataset = self.dataset.permute(0, 2, 1) + print(f"Dataset shape: {', '.join([str(i) for i in self.dataset.shape])}") + print(f"mean: {str(self.mean)}\n std: {str(self.std)}") def get_atominfo(self): - ''' + """ generate list of all atoms in dataset, where every line contains [atom name, residue name, resid] - ''' - if not hasattr(self, 'atominfo'): - assert hasattr(self, '_mol'), 'You need to call import_pdb before getting atom info' - self.atominfo = self._mol.get_data(columns=['name', 'resname', 'resid']) + """ + if not hasattr(self, "atominfo"): + assert hasattr( + self, "_mol" + ), "You need to call import_pdb before getting atom info" + + self.atominfo = np.asarray( + [[i.name, i.resname, int(i.resid)] for i in self._mol.atoms], + dtype=object, + ) return self.atominfo def frame(self): - ''' + """ return `biobox.Molecule` object with loaded data - ''' + """ M = bb.Molecule() - M.coordinates = self._mol.coordinates[[0]] - M.data = self._mol.data - M.data['index'] = np.arange(self._mol.coordinates.shape[1]) + _ = self._mol.trajectory[0] + M.coordinates = self._mol.atoms.positions + M.coordinates = np.expand_dims(M.coordinates, 0) + data = [] + for ci, i in enumerate(self._mol.atoms): + intermediate_data = [] + intermediate_data.append("ATOM") + # i.index would also be an option but is different from original PDBData + # replaces M.data["index"] = np.arange(self._mol.coordinates.shape[1]) + intermediate_data += [ci, i.name, i.resname, i.segid, i.resid] + try: + intermediate_data.append(i.occupancy) + except (mda.exceptions.NoDataError, IndexError): + intermediate_data.append(1.0) + + try: + intermediate_data.append(i.tempfactor) + except (mda.exceptions.NoDataError, IndexError): + intermediate_data.append(0.0) + + intermediate_data.append(i.type) + + try: + intermediate_data.append(i.radius) + except (mda.exceptions.NoDataError, IndexError): + try: + intermediate_data.append(radii[i.type]) + except KeyError: + intermediate_data.append(1.2) + + try: + intermediate_data.append(i.charge) + except (mda.exceptions.NoDataError, IndexError): + intermediate_data.append(0.0) + + data.append(intermediate_data) + data = pd.DataFrame( + data, + columns=[ + "atom", + "index", + "name", + "resname", + "chain", + "resid", + "occupancy", + "beta", + "atomtype", + "radius", + "charge", + ], + ) + M.data = data M.current = 0 - M.points = M.coordinates.view()[M.current] - M.properties['center'] = M.get_center() + _ = self._mol.trajectory[M.current] + M.points = self._mol.atoms.positions.view() + M.properties["center"] = M.get_center() return deepcopy(M) - def get_dataloader(self, batch_size, validation_split=0.1, pin_memory=True, dataset_sample_size=-1, manual_seed=None, shuffle=True, sampler=None): - ''' + def get_dataloader( + self, + batch_size, + validation_split=0.1, + pin_memory=True, + dataset_sample_size=-1, + manual_seed=None, + shuffle=True, + sampler=None, + ): + """ :param batch_size: :param validation_split: :param pin_memory: @@ -133,81 +220,127 @@ def get_dataloader(self, batch_size, validation_split=0.1, pin_memory=True, data :param sampler: :return: `torch.utils.data.DataLoader` for training set :return: `torch.utils.data.DataLoader` for validation set - ''' - if not hasattr(self, 'dataset'): + """ + if not hasattr(self, "dataset"): self.prepare_dataset() - valid_size = int(len(self.dataset)*validation_split) + valid_size = int(len(self.dataset) * validation_split) train_size = len(self.dataset) - valid_size dataset = torch.utils.data.TensorDataset(self.dataset.float()) if manual_seed is not None: - self.train_dataset, self.valid_dataset = torch.utils.data.random_split(dataset, [train_size, valid_size], generator=torch.Generator().manual_seed(manual_seed)) - self.train_dataloader = torch.utils.data.DataLoader(self.train_dataset, batch_size=batch_size, pin_memory=pin_memory, - sampler=torch.utils.data.RandomSampler(self.train_dataset,generator=torch.Generator().manual_seed(manual_seed))) + self.train_dataset, self.valid_dataset = torch.utils.data.random_split( + dataset, + [train_size, valid_size], + generator=torch.Generator().manual_seed(manual_seed), + ) + self.train_dataloader = torch.utils.data.DataLoader( + self.train_dataset, + batch_size=batch_size, + pin_memory=pin_memory, + sampler=torch.utils.data.RandomSampler( + self.train_dataset, + generator=torch.Generator().manual_seed(manual_seed), + ), + ) else: - self.train_dataset, self.valid_dataset = torch.utils.data.random_split(dataset, [train_size, valid_size]) - self.train_dataloader = torch.utils.data.DataLoader(self.train_dataset, batch_size=batch_size, pin_memory=pin_memory, shuffle=True) - self.valid_dataloader = torch.utils.data.DataLoader(self.valid_dataset, batch_size=batch_size, pin_memory=pin_memory,shuffle=True) + self.train_dataset, self.valid_dataset = torch.utils.data.random_split( + dataset, [train_size, valid_size] + ) + self.train_dataloader = torch.utils.data.DataLoader( + self.train_dataset, + batch_size=batch_size, + pin_memory=pin_memory, + shuffle=True, + ) + self.valid_dataloader = torch.utils.data.DataLoader( + self.valid_dataset, + batch_size=batch_size, + pin_memory=pin_memory, + shuffle=True, + ) return self.train_dataloader, self.valid_dataloader - + def split(self, *args, **kwargs): - ''' + """ Split :func:`PDBData ` into two other :func:`PDBData ` objects corresponding to train and valid sets. - + :param manual_seed: manual seed used to split dataset :param validation_split: ratio of data to randomly assigned as validation :param train_size: if not None, specify number of train structures to be returned :param valid_size: if not None, speficy number of valid structures to be returned :return: :func:`PDBData ` object corresponding to train set :return: :func:`PDBData ` object corresponding to validation set - ''' + """ # validation_split=0.1, valid_size=None, train_size=None, manual_seed = None): train_dataset, valid_dataset = self.get_datasets(*args, **kwargs) train = PDBData() valid = PDBData() for data in [train, valid]: - for key in ['_mol', 'std', 'mean', 'filename']: + for key in ["_mol", "std", "mean", "filename"]: setattr(data, key, getattr(self, key)) train.dataset = train_dataset valid.dataset = valid_dataset return train, valid - def get_datasets(self, validation_split=0.1, valid_size=None, train_size=None, manual_seed=None): - ''' + def only_test(self): + """ + prepare a datset without spliting it into training and validation dataset + """ + if not hasattr(self, "dataset"): + self.prepare_dataset() + dataset = self.dataset.float() + self.indices = np.arange(len(dataset)) + test = PDBData() + for key in ["_mol", "std", "mean", "filename"]: + setattr(test, key, getattr(self, key)) + test.dataset = dataset + return test + + def get_datasets( + self, validation_split=0.1, valid_size=None, train_size=None, manual_seed=None + ): + """ Create a training and validation set from the imported data - + :param validation_split: ratio of data to randomly assigned as validation :param valid_size: if not None, specify number of train structures to be returned :param train_size: if not None, speficy number of valid structures to be returned :param manual_seed: seed to initialise the random number generator used for splitting the dataset. Useful to replicate a specific split. :return: two `torch.Tensor`, for training and validation structures. - ''' - if not hasattr(self, 'dataset'): + """ + if not hasattr(self, "dataset"): self.prepare_dataset() dataset = self.dataset.float() if train_size is None: - _valid_size = int(len(self.dataset)*validation_split) + _valid_size = int(len(self.dataset) * validation_split) _train_size = len(self.dataset) - _valid_size else: _train_size = train_size if valid_size is None: - _valid_size = validation_split*_train_size + _valid_size = validation_split * _train_size else: _valid_size = valid_size from torch import randperm + if manual_seed is not None: - indices = randperm(len(self.dataset), generator=torch.Generator().manual_seed(manual_seed)) + indices = randperm( + len(self.dataset), generator=torch.Generator().manual_seed(manual_seed) + ) else: indices = randperm(len(self.dataset)) self.indices = indices train_dataset = dataset[indices[:_train_size]] - valid_dataset = dataset[indices[_train_size:_train_size+_valid_size]] + valid_dataset = dataset[indices[_train_size : _train_size + _valid_size]] return train_dataset, valid_dataset @property def atoms(self): - return list(np.unique(self._mol.data["name"].values)) # all the atoms - + return list(np.unique(self.frame().data["name"].values)) # all the atoms + @property def mol(self): return self.frame() + + +if __name__ == "__main__": + pass diff --git a/src/molearn/trainers/trainer.py b/src/molearn/trainers/trainer.py index d3eec39..905a3ef 100644 --- a/src/molearn/trainers/trainer.py +++ b/src/molearn/trainers/trainer.py @@ -50,7 +50,7 @@ def __init__(self, device=None, log_filename="log_file.dat"): self.epoch = 0 self.scheduler = None self.verbose = True - self.log_filename = "default_log_filename.json" + self.log_filename = "default_log_filename.csv" self.scheduler_key = None def get_network_summary(self): diff --git a/test/MurD_test.dcd b/test/MurD_test.dcd new file mode 100644 index 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