6 #ifndef BALL_SCORING_COMMON_GRIDBASEDSCORING_H
7 #define BALL_SCORING_COMMON_GRIDBASEDSCORING_H
52 void defineGridSet(
AtomContainer* sys,
double out_of_grid_penalty,
bool enforce_grid_boundaries,
double resolution,
double interaction_no_scale = 1);
void defineGridSet(AtomContainer *sys, Vector3 &angstroem, double out_of_grid_penalty, bool enforce_grid_boundaries, double resolution, double interaction_no_scale=1)
double scoregrid_resolution_
virtual void setAtomType(Atom *atom, const String &type_name)
void replaceGridSetFromFile(String file)
void setAtomTypeNames(std::set< String > &types)
std::map< const Residue *, ScoreGridSet * > flex_gridsets_
void defineGridSet(AtomContainer *sys, double out_of_grid_penalty, bool enforce_grid_boundaries, double resolution, double interaction_no_scale=1)
GridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
void defineReceptorGridSet(Vector3 &origin, Vector3 &size, double out_of_grid_penalty, bool enforce_grid_boundaries, double resolution=0.5, double interaction_no_scale=1)
void precalculateGrids(bool ony_flexRes_grids=false)
bool scoregrid_interpolation_
void readAdditionalGridSetFromFile(String file)
void loadFlexibleResidueScoreGrids(std::list< std::pair< const Residue *, const Rotamer * > > residue_list)
std::map< String, int > atom_types_map_
String getGridAtomTypeName(int grid_id)
virtual ~GridBasedScoring()
std::vector< ScoreGridSet * > * getScoreGridSets()
std::vector< BALL::ScoreGridSet * > grid_sets_
virtual AtomTypes & getAtomTypes()=0
int getNoNeighboringReceptorAtoms()
virtual void updatePrecalculatedScore(Size set)=0
GridSetsResult gridsets_result_
std::map< String, int > * getAtomTypesMap()
void saveGridSetsToFile(String file, String receptor_name)
void setupReferenceLigand()
double calculateGridScore()
void setCombineOperation(int i)
void defineFlexibleResiduesGridSet()
GridBasedScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
static const char * SCOREGRID_INTERPOLATION
static const char * SCOREGRID_RESOLUTION
static double SCOREGRID_RESOLUTION
static bool SCOREGRID_INTERPOLATION
std::vector< double > gridSet_scores
std::vector< double > no_neighbors
std::vector< Size > no_out_of_grid
void setup(Size no_gridSets)