BALL 1.5.0
PLPScoring.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_PLPSCORING_H
7#define BALL_SCORING_FUNCTIONS_PLPSCORING_H
8
11
12namespace BALL
13{
16 {
17 public:
18 PLPScoring(AtomContainer& receptor, AtomContainer& ligand, Options& options);
19
20 PLPScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21
23
24 protected:
26
27 void setup();
28
29 void setAtomType(Atom* atom, const String& type_name);
30
31 double getES();
32
34 };
35}
36
37#endif // BALL_SCORING_FUNCTIONS_PLPSCORING_H
Definition: constants.h:13
AtomTypes atom_types_
Definition: PLPScoring.h:33
PLPScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
void setAtomType(Atom *atom, const String &type_name)
void setLigand(AtomContainer *sys)
AtomTypes & getAtomTypes()
PLPScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
#define BALL_EXPORT
Definition: COMMON/global.h:50