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 
12 namespace 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
BALL::PLPScoring::PLPScoring
PLPScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::PLPScoring
Definition: PLPScoring.h:16
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Options
Definition: options.h:48
BALL::PLPScoring::getES
double getES()
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::PLPScoring::setLigand
void setLigand(AtomContainer *sys)
BALL::Atom
Definition: atom.h:90
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::PLPScoring::setup
void setup()
BALL::TVector3< float >
MMFF94.h
BALL::PLPScoring::PLPScoring
PLPScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::PLPScoring::getAtomTypes
AtomTypes & getAtomTypes()
scoringFunction.h
BALL::PLPScoring::atom_types_
AtomTypes atom_types_
Definition: PLPScoring.h:33
BALL::AtomTypes
Definition: atomTypes.h:30
BALL::PLPScoring::setAtomType
void setAtomType(Atom *atom, const String &type_name)
BALL::ScoringFunction
Definition: scoringFunction.h:29