BALL
1.4.79
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#include <BALL/SCORING/COMMON/gridBasedScoring.h>
Public Member Functions | |
void | setup (Size no_gridSets) |
Public Attributes | |
std::vector< double > | gridSet_scores |
std::vector< double > | no_neighbors |
std::vector< Size > | no_out_of_grid |
Definition at line 114 of file gridBasedScoring.h.
void BALL::GridBasedScoring::GridSetsResult::setup | ( | Size | no_gridSets | ) |
std::vector<double> BALL::GridBasedScoring::GridSetsResult::gridSet_scores |
contains one energy value per GridSet
Definition at line 117 of file gridBasedScoring.h.
std::vector<double> BALL::GridBasedScoring::GridSetsResult::no_neighbors |
for each GridSet, it contains the average number of neighbors to each atom of the current ligand
Definition at line 120 of file gridBasedScoring.h.
std::vector<Size> BALL::GridBasedScoring::GridSetsResult::no_out_of_grid |
for each GridSet, it contains the number of atoms of the current ligand that lie outside of the GridSet
Definition at line 123 of file gridBasedScoring.h.