24 #ifndef BALL_SCORING_COMMON_SCOREGRIDSET
25 #define BALL_SCORING_COMMON_SCOREGRIDSET
71 ScoreGrid& operator[](
int i);
73 void binaryWrite(std::ostream& output);
75 void binaryRead(std::istream& input);
77 void saveToFile(std::ostream& output,
String receptor_name);
79 void readFromFile(std::istream& input);
88 void moveTo(
Vector3& destination);
92 double getGridScore(
Size grid,
Vector3 position,
bool interpolation);
118 std::list<std::pair<String, BALL::RegularData3D*> > convertToRegularData3DGrids();
124 void setParameters(
bool enforce_grid_boundaries,
double out_of_grid_penalty,
double interaction_no_scale);
135 std::map<String, int>* getAtomTypesMap();
138 String getGridAtomTypeName(
int grid_id);
152 bool enforce_grid_boundaries_;
155 double out_of_grid_penalty_;
163 std::vector<ScoreGrid*>* score_grids_;
174 void initializeEmptyGrids(
int no = -1);
191 std::map<BALL::String, int> atom_types_map_no_parent_;
199 #endif // BALL_SCORING_COMMON_SCOREGRIDSET
double interaction_no_scale_
Size reference_interactions
-*- Mode: C++; tab-width: 2; -*-
vector< vector< vector< double > > > ScoreGrid