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Add saving of the beautification diff to the test server. #204

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Oct 22, 2024
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18 changes: 9 additions & 9 deletions source/src/core/simple_metrics/metrics/RMSDMetric.hh
Original file line number Diff line number Diff line change
Expand Up @@ -32,12 +32,12 @@ namespace core {
namespace simple_metrics {
namespace metrics {

///@brief A metric to calculate the RMSD between two poses.
///@brief A metric to calculate the RMSD between two poses.
/// Please note that by default it doesn't align poses. You need to set set_run_superimpose() to True for performing alignment.
/// You Can set a subset of residues to calculate via ResidueSelector.
///
/// By default RMSD is calcualted between all atoms other than hydrogens (all_heavy). This can be changed via **set_rmsd_type**
///
/// By default RMSD is calcualted between all atoms other than hydrogens (all_heavy). This can be changed via **set_rmsd_type**
///
/// @details We match all corresponding atoms and do not fail if a residue does not match up.
///
class RMSDMetric : public core::simple_metrics::RealMetric{
Expand Down Expand Up @@ -131,19 +131,19 @@ public:
set_run_superimpose( bool super );

///@brief Set what we will be calculating the RMSD on.
///
///
/// By default RMSD is calcualted between all atoms other than hydrogens (all_heavy).
///
/// You can look up core/rms/rms_enum.hh for available options. Right now the available options are:
/// rmsd_protein_bb_heavy: backbone heavy atoms N,CA,C
/// rmsd_protein_bb_heavy_including_O: backbone heavy atoms N,CA,C,O
/// rmsd_protein_bb_heavy: backbone heavy atoms N,CA,C
/// rmsd_protein_bb_heavy_including_O: backbone heavy atoms N,CA,C,O
/// rmsd_protein_bb_ca: CA (C-alpha)
/// rmsd_sc_heavy: side chain heavy atoms
/// rmsd_sc: all side chain atoms (including H)
/// rmsd_sc: all side chain atoms (including H)
/// rmsd_all_heavy: all heavy atoms
/// rmsd_all: all atoms
///
/// Example:
///
/// Example:
/// metric = rosetta.core.simple_metrics.metrics.RMSDMetric(pose_1)
/// metric.set_rmsd_type(rosetta.core.scoring.rmsd_protein_bb_heavy)
/// metric.set_run_superimpose(True)
Expand Down
3 changes: 3 additions & 0 deletions tests/benchmark/tests/code_quality.py
Original file line number Diff line number Diff line change
Expand Up @@ -470,6 +470,9 @@ def run_beautification_test(rosetta_dir, working_dir, platform, config, hpc_driv

if res:
state, output = _S_failed_, 'Some of the source code looks ugly!!! Script test_all_files_already_beautiful.py output:\n' + o
res_diff, diff = execute('Generating patch file for changes', 'cd {}/source && git --no-pager diff --no-color'.format(rosetta_dir), return_="tuple")
with open(working_dir+'/full_diff.patch', 'w') as f: f.write(diff)
output += "\n\nSee full_diff.patch in the `Test files` for the full list of changes\n"
else:
state = _S_passed_

Expand Down