Rosetta
Functions | Variables
lig_polar_unsat.cc File Reference
#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...
 

Function Documentation

◆ main()

int main ( int  argc,
char *  argv[] 
)

Variable Documentation

◆ TR

basic::Tracer TR("apps.pilot.list_accpt_pos") ( "apps.pilot.list_accpt_pos"  )
static

Computes a ligand's buried polar unsatisfied atoms.

Parameters
[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

Author
Andrea Bazzoli (bazzo.nosp@m.li@k.nosp@m.u.edu)