BALL 1.5.0
MMFF94OutOfPlaneBend.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: MMFF94OutOfPlaneBend.h,v 1.1.8.1 2007/03/25 21:25:17 oliver Exp $
5//
6
7#ifndef BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
8#define BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
9
10#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
12#endif
13
14#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
16#endif
17
18#ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
20#endif
21
22namespace BALL
23{
28 : public ForceFieldComponent
29 {
30 public:
31
33 {
34 Atom *i, *j, *k, *l;
35 double k_oop;
36 // debug
37 double energy;
38 };
39
41 #define MMFF94_OUTOFPLANE_ENABLED "enable OutOfPlane"
42
43 BALL_CREATE(MMFF94OutOfPlaneBend)
44
45
47
50
53
56
60 virtual bool setup();
61
63 virtual double updateEnergy();
64
66 virtual void updateForces();
67
69 const vector<OutOfPlaneBend>& getOutOfPlaneBends() const { return bends_;}
70
71 // Add a double precision TVector3 to a single precision Vector3
72 inline void AddDV3_(Vector3& f3, const TVector3<double> d3);
73
74 private:
75 vector<OutOfPlaneBend> bends_;
76 MMFF94PlaneParameters parameters_;
77 };
78
79} // namespace BALL
80
81#endif // BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
BALL_EXTERN_VARIABLE const double k
Definition: constants.h:93
void AddDV3_(Vector3 &f3, const TVector3< double > d3)
#define BALL_EXPORT
Definition: COMMON/global.h:50