Rosetta
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#include <core/pose/metrics/simple_calculators/SasaCalculator.hh>
#include <protocols/simple_pose_metric_calculators/NumberHBondsCalculator.hh>
#include <core/pose/metrics/CalculatorFactory.hh>
#include <basic/MetricValue.hh>
#include <protocols/simple_pose_metric_calculators/BuriedUnsatisfiedPolarsCalculator.hh>
#include <basic/Tracer.hh>
#include <basic/options/util.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/after_opts.hh>
#include <core/import_pose/import_pose.hh>
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueType.hh>
#include <set>
#include <string>
Functions | |
int | main (int argc, char *argv[]) |
Variables | |
static basic::Tracer | TR ("apps.pilot.list_accpt_pos") |
Computes a ligand's buried polar unsatisfied atoms. More... | |
int main | ( | int | argc, |
char * | argv[] | ||
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static |
Computes a ligand's buried polar unsatisfied atoms.
[in] | -s | <PDBFIL>, where <PDBFIL> is the path to the PDB file containing the pose |
[in] | -extra_res_fa | <PARFIL>, where <PARFIL> is the path to the params file describing the ligand |
It is assumed that the ligand is the last residue of the pose