Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add documentation for the PNear ensemble metric #53

Open
wants to merge 47 commits into
base: master
Choose a base branch
from
Open
Changes from 1 commit
Commits
Show all changes
47 commits
Select commit Hold shift + click to select a range
1eed1f8
Adding ensemble metrics to sidebars.
vmullig Feb 8, 2022
9156829
Updating main RosettaScripts page.
vmullig Feb 8, 2022
35cb717
Adding page for CentralTendency metric.
vmullig Feb 8, 2022
cc023e6
Updating auto-generated docs.
vmullig Feb 8, 2022
a18aca6
Adding auto-generated ensemble metric docs.
vmullig Feb 8, 2022
3e8cc7f
Updating CentralTendency ensemble metric doc.
vmullig Feb 8, 2022
0e5918f
Working on documentation for EnsembleMetrics.
vmullig Feb 10, 2022
b3730e1
Fleshing out EnsembleMetric documentation.
vmullig Feb 10, 2022
97d7892
Updating auto-generated docs.
vmullig Feb 10, 2022
ca9eebd
Adding note about accessing named values.
vmullig Feb 10, 2022
bbfdb09
Adding note about filtering.
vmullig Feb 10, 2022
9dd6e89
Revising text slightly.
vmullig Feb 10, 2022
9629b4b
Adding note about MPI mode.
vmullig Feb 10, 2022
3301900
Adding example of internal generation mode.
vmullig Feb 10, 2022
a5778bb
Adding note about multithreading.
vmullig Feb 10, 2022
a045962
Updating note about multi-threading.
vmullig Feb 11, 2022
eb93e85
Adding example for mode 3.
vmullig Feb 11, 2022
62a9158
Add EnsembleFilter docs to filter list.
vmullig Feb 11, 2022
d38608f
Moving some filters that were in the wrong folder.
vmullig Feb 11, 2022
11215f2
Adding documentation for EnsembleFilter.
vmullig Feb 11, 2022
b7e9ef7
Minor typos.
vmullig Feb 11, 2022
fc6e674
Expanding note about mode.
vmullig Feb 11, 2022
08dc81e
Minor tweak.
vmullig Feb 11, 2022
0b2cc38
Merge remote-tracking branch 'origin/master' into vmullig/ensemble_me…
vmullig Feb 25, 2022
af0cded
Updating note about MPI.
vmullig Feb 25, 2022
41dacf1
Updating CentralTendency and FragmentScore auto-generated docs.
vmullig Feb 25, 2022
faa5e70
Merge branch 'vmullig/ensemble_metric_doc' into vmullig/ensemble_metr…
vmullig Feb 25, 2022
e0d4213
Add auto-generated docs for PNearEnsembleMetric.
vmullig Mar 11, 2022
5faa107
Add PNear ensemble metric to EnsembleMetrics documenation page.
vmullig Mar 11, 2022
d00043e
Updating CentralTendency.
vmullig Mar 11, 2022
f08de9e
Adding documentation for PNear ensemble metric.
vmullig Mar 11, 2022
f93b3be
Adding a little more description.
vmullig Mar 11, 2022
0801e4a
Adding MPI note.
vmullig Mar 11, 2022
22503cc
Merge remote-tracking branch 'origin/master' into vmullig/ensemble_me…
vmullig Mar 11, 2022
99146f7
Updating auto-generated docs.
vmullig Mar 11, 2022
e23b820
Merge branch 'vmullig/ensemble_metric_doc' into vmullig/ensemble_metr…
vmullig Mar 11, 2022
171afb3
Merge remote-tracking branch 'origin/vmullig/ensemble_metric_mpi_docs…
vmullig Mar 11, 2022
af0a491
Merge remote-tracking branch 'origin/master' into vmullig/ensemble_me…
vmullig Apr 18, 2022
4fa4729
Update documentation with mention of support in MPIFileBufJobDistribu…
vmullig Apr 18, 2022
2549d1b
Merge remote-tracking branch 'origin/master' into vmullig/ensemble_me…
vmullig Apr 27, 2022
bfe5514
Merge branch 'vmullig/ensemble_metric_doc' into vmullig/ensemble_metr…
vmullig Apr 27, 2022
f2cbac0
Merge remote-tracking branch 'origin/master' into vmullig/ensemble_me…
vmullig Jul 2, 2022
9c8700e
Merge branch 'vmullig/ensemble_metric_doc' into vmullig/ensemble_metr…
vmullig Jul 2, 2022
1bef5b8
Merge branch 'vmullig/ensemble_metric_mpi_docs' into vmullig/pnear_en…
vmullig Jul 2, 2022
802ce09
Merge remote-tracking branch 'origin/master' into vmullig/ensemble_me…
vmullig Oct 11, 2022
1aed331
Merge branch 'vmullig/ensemble_metric_doc' into vmullig/ensemble_metr…
vmullig Oct 11, 2022
07f0d4a
Merge branch 'vmullig/ensemble_metric_mpi_docs' into vmullig/pnear_en…
vmullig Oct 11, 2022
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
Updating CentralTendency and FragmentScore auto-generated docs.
vmullig committed Feb 25, 2022
commit 41dacf139c387c6c14daf8281cd1b589cfc77227
Original file line number Diff line number Diff line change
@@ -9,8 +9,8 @@ An ensemble metric that takes a real-valued simple metric, applies it to all pos
<CentralTendency name="(&string;)" label_prefix="(&string;)"
label_suffix="(&string;)" output_mode="(tracer &string;)"
output_filename="(&string;)" ensemble_generating_protocol="(&string;)"
ensemble_generating_protocol_repeats="(&string;)"
n_threads="(0 &non_negative_integer;)"
ensemble_generating_protocol_repeats="(1 &non_negative_integer;)"
n_threads="(1 &non_negative_integer;)"
use_additional_output_from_last_mover="(false &bool;)"
real_valued_metric="(&string;)" />
```
@@ -20,9 +20,9 @@ An ensemble metric that takes a real-valued simple metric, applies it to all pos
- **output_mode**: The output mode for reports from this ensemble metric. Default is 'tracer'. Allowed modes are: 'tracer', 'tracer_and_file', or 'file'.
- **output_filename**: The file to which the ensemble metric report will be written if output mode is 'tracer_and_file' or 'file'. Note that this filename will have the job name and number prepended so that each report is unique.
- **ensemble_generating_protocol**: An optional ParsedProtocol or other mover for generating an ensemble from the current pose. This protocol will be applied repeatedly (ensemble_generating_protocol_repeats times) to generate the ensemble of structures. Each generated pose will be measured by this metric, then discarded. The ensemble properties are then reported. If not provided, the current pose is measured and the report will be produced later (e.g. at termination with the JD2 rosetta_scripts application).
- **ensemble_generating_protocol_repeats**: The number of times that the ensemble_generating_protocol is applied. This is the maximum number of structures in the ensemble (though the actual number may be smaller if the protocol contains filters or movers that can fail for some attempts). Only used if an ensemble-generating protocol is provided with the ensemble_generating_protocol option.
- **n_threads**: The number of threads to request for generating ensembles in parallel. This is only used in multi-threaded compilations of Rosetta (compiled with extras=cxx11thread), and only when an ensemble-generating protocol is provided with the ensemble_generating_protocol option. A value of 0 means to use all available threads. In single-threaded builds, this must be set to 0 or 1.
- **ensemble_generating_protocol_repeats**: The number of times that the ensemble_generating_protocol is applied. This is the maximum number of structures in the ensemble (though the actual number may be smaller if the protocol contains filters or movers that can fail for some attempts). Only used if an ensemble-generating protocol is provided with the ensemble_generating_protocol option. Defaults to 1.
- **n_threads**: The number of threads to request for generating ensembles in parallel. This is only used in multi-threaded compilations of Rosetta (compiled with extras=cxx11thread), and only when an ensemble-generating protocol is provided with the ensemble_generating_protocol option. A value of 0 means to use all available threads. In single-threaded builds, this must be set to 0 or 1. Defaults to 1. NOTE THAT MULTI-THREADING IS HIGHLY EXPERIMENTAL AND LIKELY TO FAIL FOR MANY ENSEMBLE-GENERATING PROTOCOLS. When in doubt, leave this set to 1.
- **use_additional_output_from_last_mover**: If true, this ensemble metric will use the additional output from the previous pose (assuming the previous pose generates multiple outputs) as the ensemble, analysing it and producing a report immediately. If false, then it will behave normally. False by default.
- **real_valued_metric**: The name of a real-valued simple metric defined previously. Required input.
- **real_valued_metric**: (REQUIRED) The name of a real-valued simple metric defined previously. Required input.

---
Original file line number Diff line number Diff line change
@@ -13,7 +13,7 @@ Filter based on any score that can be calculated in fragment_picker.
outputs_name="(pose &string;)" csblast="(&string;)"
blast_pgp="(&string;)" placeholder_seqs="(&string;)"
sparks-x="(&string;)" sparks-x_query="(&string;)" psipred="(&string;)"
vall_path="(/Users/vmulligan/rosetta_git_workingcopy/Rosetta/main/tools/doc_tools/../../database//sampling/vall.jul19.2011.gz &string;)"
vall_path="(/home/vikram/rosetta_devcopy/Rosetta/main/database//sampling/vall.jul19.2011.gz &string;)"
frags_scoring_config="(&string;)" n_frags="(200 &non_negative_integer;)"
n_candidates="(1000 &non_negative_integer;)"
print_to_pdb="(false &xs:boolean;)"