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6 #ifndef BALL_SCORING_COMMON_SCOREGRIDSET
7 #define BALL_SCORING_COMMON_SCOREGRIDSET
106 void setParameters(
bool enforce_grid_boundaries,
double out_of_grid_penalty,
double interaction_no_scale);
117 std::map<String, int>* getAtomTypesMap();
120 String getGridAtomTypeName(
int grid_id);
134 bool enforce_grid_boundaries_;
137 double out_of_grid_penalty_;
145 std::vector<ScoreGrid*>* score_grids_;
156 void initializeEmptyGrids(
int no = -1);
173 std::map<BALL::String, int> atom_types_map_no_parent_;
181 #endif // BALL_SCORING_COMMON_SCOREGRIDSET
ScoreGridSet(ScoreGridSet *sgs)
std::list< std::pair< String, BALL::RegularData3D * > > convertToRegularData3DGrids()
HashGrid3< Atom * > * getHashGrid()
Size reference_interactions
ScoreGridSet(GridBasedScoring *gbs)
void setHashGrid(HashGrid3< Atom * > *hashgrid)
void saveToFile(std::ostream &output, String receptor_name)
void moveTo(Vector3 &destination)
double getGridScore(Size grid, Vector3 position, bool interpolation)
void binaryRead(std::istream &input)
void setParameters(bool enforce_grid_boundaries, double out_of_grid_penalty, double interaction_no_scale)
ScoreGridSet(GridBasedScoring *gbs, Vector3 &v_origin, Vector3 &size, double &resolution)
void readFromFile(std::istream &input)
PharmacophoreConstraint * getPharmacophoreConstraint()
ScoreGrid & operator[](int i)
void setPharmacophoreConstraint(PharmacophoreConstraint *phc)
vector< vector< vector< double > > > ScoreGrid
double interaction_no_scale_
void binaryWrite(std::ostream &output)
void transform(TMatrix4x4< float > &t)
Three-dimensional Hash Grid Class.