BALL 1.5.0
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gridedMM.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_GRIDEDMM_H
7#define BALL_SCORING_FUNCTIONS_GRIDEDMM_H
8
12
13namespace BALL
14{
16 {
17 public:
18 GridedMM(AtomContainer& receptor, AtomContainer& ligand, Options& options);
19
20 GridedMM(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21
22 protected:
24
25 void setup();
26
27 double getES();
28
30 };
31}
32
33#endif // BALL_SCORING_FUNCTIONS_GRIDEDMM_H
ForceFieldParameters forcefield_parameters_
Definition gridedMM.h:29
GridedMM(AtomContainer &receptor, AtomContainer &ligand, Options &options)
double getES()
AtomTypes & getAtomTypes()
GridedMM(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
#define BALL_EXPORT