BALL  1.4.79
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Static Public Attributes | List of all members
BALL::ScoringFunction::Default Struct Reference

#include <BALL/SCORING/COMMON/scoringFunction.h>

Static Public Attributes

static const Size VERBOSITY
 
static const Size BASE_FUNCTION_TYPE
 
static double HASHGRID_RESOLUTION
 
static int HASHGRID_SIZE
 
static double NONBONDED_CUTOFF
 
static double CONFORMATION_SCALE
 
static bool ALL_LIG_NONB_PAIRS
 
static bool USE_STATIC_LIG_FRAGMENTS
 
static bool IGNORE_H_CLASHES
 
static double ALLOWED_INTERMOL_OVERLAP
 
static double ALLOWED_INTRAMOL_OVERLAP
 
static int BURIAL_DEPTH_SCALE
 

Detailed Description

Definition at line 87 of file scoringFunction.h.

Member Data Documentation

bool BALL::ScoringFunction::Default::ALL_LIG_NONB_PAIRS
static

if set to true, all ligand nonbonded pairs are used to asses the conformational energy of the ligand. This way much time can be saved (for small+medium sized ligands) because the pairlist of the nonbonded comformation component will only be calculated once for each ligand candidate.

Definition at line 109 of file scoringFunction.h.

double BALL::ScoringFunction::Default::ALLOWED_INTERMOL_OVERLAP
static

the allowed intermolecular overlap in Angstroem for two atoms.

Definition at line 118 of file scoringFunction.h.

double BALL::ScoringFunction::Default::ALLOWED_INTRAMOL_OVERLAP
static

the allowed intramolecular overlap in Angstroem for two atoms.

Definition at line 121 of file scoringFunction.h.

const Size BALL::ScoringFunction::Default::BASE_FUNCTION_TYPE
static

Definition at line 95 of file scoringFunction.h.

int BALL::ScoringFunction::Default::BURIAL_DEPTH_SCALE
static

Definition at line 123 of file scoringFunction.h.

double BALL::ScoringFunction::Default::CONFORMATION_SCALE
static

allows scaling down the contribution of the conformational energy of the ligand to the overall score

Definition at line 106 of file scoringFunction.h.

double BALL::ScoringFunction::Default::HASHGRID_RESOLUTION
static

width of one HashGridBox in Angstroem

Definition at line 98 of file scoringFunction.h.

int BALL::ScoringFunction::Default::HASHGRID_SIZE
static

the size of the HashGridBox in units of boxes per axis

Definition at line 101 of file scoringFunction.h.

bool BALL::ScoringFunction::Default::IGNORE_H_CLASHES
static

determines whether an overlap between two Hydrogen atoms should be considered a sterical clash

Definition at line 115 of file scoringFunction.h.

double BALL::ScoringFunction::Default::NONBONDED_CUTOFF
static

Definition at line 103 of file scoringFunction.h.

bool BALL::ScoringFunction::Default::USE_STATIC_LIG_FRAGMENTS
static

if set to true, StaticLigandFragments are calculated for each ligand candidate and the score for all nonbonded pairs within one StaticLigandFragment is calculated ony once for each ligand candidate. This way time can be saved if the static fragments of the ligands are not modified.

Definition at line 112 of file scoringFunction.h.

const Size BALL::ScoringFunction::Default::VERBOSITY
static

Definition at line 91 of file scoringFunction.h.