BALL  1.4.79
Public Member Functions | Public Attributes | List of all members
BALL::GridBasedScoring::GridSetsResult Struct Reference

#include <BALL/SCORING/COMMON/gridBasedScoring.h>

Public Member Functions

void setup (Size no_gridSets)
 

Public Attributes

std::vector< doublegridSet_scores
 
std::vector< doubleno_neighbors
 
std::vector< Sizeno_out_of_grid
 

Detailed Description

Definition at line 114 of file gridBasedScoring.h.

Member Function Documentation

void BALL::GridBasedScoring::GridSetsResult::setup ( Size  no_gridSets)

Member Data Documentation

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.