#include <BALL/SCORING/COMMON/scoringFunction.h>
Definition at line 87 of file scoringFunction.h.
◆ ALL_LIG_NONB_PAIRS
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.
◆ ALLOWED_INTERMOL_OVERLAP
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.
◆ ALLOWED_INTRAMOL_OVERLAP
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.
◆ BASE_FUNCTION_TYPE
const Size BALL::ScoringFunction::Default::BASE_FUNCTION_TYPE |
|
static |
◆ BURIAL_DEPTH_SCALE
int BALL::ScoringFunction::Default::BURIAL_DEPTH_SCALE |
|
static |
◆ CONFORMATION_SCALE
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.
◆ HASHGRID_RESOLUTION
double BALL::ScoringFunction::Default::HASHGRID_RESOLUTION |
|
static |
◆ HASHGRID_SIZE
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.
◆ IGNORE_H_CLASHES
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.
◆ NONBONDED_CUTOFF
double BALL::ScoringFunction::Default::NONBONDED_CUTOFF |
|
static |
◆ USE_STATIC_LIG_FRAGMENTS
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.
◆ VERBOSITY
const Size BALL::ScoringFunction::Default::VERBOSITY |
|
static |