24 #ifndef BALL_SCORING_COMMON_GRIDBASEDSCORING_H
25 #define BALL_SCORING_COMMON_GRIDBASEDSCORING_H
66 void defineGridSet(
AtomContainer* sys,
Vector3& angstroem,
double out_of_grid_penalty,
bool enforce_grid_boundaries,
double resolution,
double interaction_no_scale = 1);
70 void defineGridSet(
AtomContainer* sys,
double out_of_grid_penalty,
bool enforce_grid_boundaries,
double resolution,
double interaction_no_scale = 1);
72 void defineFlexibleResiduesGridSet();
77 void setAtomTypeNames(std::set<String>& types);
80 void precalculateGrids(
bool ony_flexRes_grids =
false);
83 void saveGridSetsToFile(
String file,
String receptor_name);
86 void readAdditionalGridSetFromFile(
String file);
89 void replaceGridSetFromFile(
String file);
93 void loadFlexibleResidueScoreGrids(std::list<std::pair<const Residue*, const Rotamer*> > residue_list);
95 void setupReferenceLigand();
102 void setCombineOperation(
int i);
105 int getNoNeighboringReceptorAtoms();
107 std::vector<ScoreGridSet*>* getScoreGridSets();
109 void validateGridSets();
125 void setup(
Size no_gridSets);
132 double calculateGridScore();
137 void defineReceptorGridSet(
Vector3& origin,
Vector3& size,
double out_of_grid_penalty,
bool enforce_grid_boundaries,
double resolution = 0.5,
double interaction_no_scale = 1);
141 std::map<String, int>* getAtomTypesMap();
145 virtual void setAtomType(
Atom* atom,
const String& type_name);
148 String getGridAtomTypeName(
int grid_id);
162 virtual void updatePrecalculatedScore(
Size set) = 0;
182 #endif // BALL_SCORING_COMMON_GRIDBASEDSCORING_H
std::vector< double > no_neighbors
static double SCOREGRID_RESOLUTION
static bool SCOREGRID_INTERPOLATION
std::map< const Residue *, ScoreGridSet * > flex_gridsets_
static const char * SCOREGRID_INTERPOLATION
double scoregrid_resolution_
std::vector< BALL::ScoreGridSet * > grid_sets_
std::map< String, int > atom_types_map_
bool scoregrid_interpolation_
std::vector< double > gridSet_scores
std::vector< Size > no_out_of_grid
-*- Mode: C++; tab-width: 2; -*-
GridSetsResult gridsets_result_
static const char * SCOREGRID_RESOLUTION