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 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.