BALL::GridBasedScoring::GridSetsResult Struct Reference

#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

Detailed Description

Definition at line 96 of file gridBasedScoring.h.

Member Function Documentation

setup()

void BALL::GridBasedScoring::GridSetsResult::setup

(

Size

no_gridSets

)

Member Data Documentation

gridSet_scores

std::vector<double> BALL::GridBasedScoring::GridSetsResult::gridSet_scores

contains one energy value per GridSet

Definition at line 99 of file gridBasedScoring.h.

no_neighbors

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 102 of file gridBasedScoring.h.

no_out_of_grid

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 105 of file gridBasedScoring.h.