BALL 1.5.0
charmmImproperTorsion.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5// Molecular Mechanics: Charmm force field, bond stretch component
6
7#ifndef BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
8#define BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
9
10#ifndef BALL_COMMON_H
11# include <BALL/common.h>
12#endif
13
14#ifndef BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H
16#endif
17
18#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
20#endif
21
22#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
24#endif
25
26#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
28#endif
29
30namespace BALL
31{
46 : public ForceFieldComponent
47 {
48 public:
49
51 #define CHARMM_IMPROPER_TORSIONS_ENABLED "enable IT"
52
56
57 BALL_CREATE(CharmmImproperTorsion)
58
59
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79
83 virtual bool setup();
84
86
89
92 virtual double updateEnergy();
93
96 virtual void updateForces();
97
99
100 private:
101
102 /*_ @name Private Attributes
103 */
104 //_@{
105
106 /*_ array with the torsions
107 */
108 vector<QuadraticImproperTorsion::Data> impropers_;
109
110 QuadraticImproperTorsion improper_parameters_;
111
112 ResidueTorsions improper_atoms_;
113
114 //_@}
115
116 };
117} // namespace BALL
118
119#endif // BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50