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gen_apo_grids.cc File Reference

search pocket and generate grids More...

#include <iostream>
#include <map>
#include <string>
#include <sstream>
#include <devel/init.hh>
#include <core/types.hh>
#include <core/io/pdb/build_pose_as_is.hh>
#include <core/pose/Pose.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/AtomTypeSet.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoringManager.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 <utility/string_util.hh>
#include <utility/file/FileName.hh>
#include <basic/options/keys/packstat.OptionKeys.gen.hh>
#include <ObjexxFCL/format.hh>
#include <utility/exit.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/etable/Etable.hh>
#include <core/import_pose/import_pose.hh>
#include <utility/vector1.hh>
#include <fstream>
#include <utility/excn/Exceptions.hh>

Macros

#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

static 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

Macro Definition 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")
static

Referenced by main().