Rosetta 3.3
Defines | Functions | Variables
src/apps/public/match/gen_apo_grids.cc File Reference

search pocket and generate grids More...

#include <iostream>
#include <map>
#include <string>
#include <sstream>
#include <core/init.hh>
#include <core/types.hh>
#include <core/io/pdb/file_data.hh>
#include <core/io/pdb/pose_io.hh>
#include <core/pose/Pose.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/AtomTypeSet.hh>
#include <core/chemical/MMAtomTypeSet.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoringManager.hh>
#include <core/scoring/AtomVDW.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/Tracer.hh>
#include <core/scoring/packstat/compute_sasa.hh>
#include <protocols/jobdist/Jobs.hh>
#include <protocols/jobdist/standard_mains.hh>
#include <utility/string_util.hh>
#include <utility/file/FileName.hh>
#include <utility/file/file_sys_util.hh>
#include <basic/options/keys/packstat.OptionKeys.gen.hh>
#include <ObjexxFCL/format.hh>
#include <utility/exit.hh>
#include <utility/io/izstream.hh>
#include <utility/io/ozstream.hh>
#include <numeric/xyz.functions.hh>
#include <core/graph/Graph.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/TenANeighborGraph.hh>
#include <core/scoring/etable/Etable.hh>
#include <core/import_pose/import_pose.hh>

Defines

#define MAXCAVN   6
#define MAXRESD   5.0
#define T_FACTOR   2.0
#define THRESHOLD   10.0
#define MINNRES   2

Functions

void assure (std::ifstream &in, const char *filename="")
void assure (std::ofstream &in, const char *filename="")
int main (int argc, char *argv[])

Variables

basic::Tracer TR ("apps.public.match.gen_apo_grids")

Detailed Description

search pocket and generate grids

Author:
Yuan Liu flags example -mute all -unmute apps.pilot.wendao.gen_apo_grids -chname off -constant_seed -ignore_unrecognized_res -packstat:surface_accessibility -packstat:cavity_burial_probe_radius 3.0 -packstat:cluster_min_volume 30 -packstat:min_cluster_overlap 1.0 -packstat:min_cav_ball_radius 1.0 -packstat:min_surface_accessibility 1.4

Define Documentation

#define MAXCAVN   6

Referenced by main().

#define MAXRESD   5.0

Referenced by main().

#define MINNRES   2

Referenced by main().

#define T_FACTOR   2.0

Referenced by main().

#define THRESHOLD   10.0

Referenced by main().


Function Documentation

void assure ( std::ifstream &  in,
const char *  filename = "" 
) [inline]
void assure ( std::ofstream &  in,
const char *  filename = "" 
) [inline]
int main ( int  argc,
char *  argv[] 
)

Variable Documentation

basic::Tracer TR("apps.public.match.gen_apo_grids")
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