BALL  1.5.0
bendComponent.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // Molecular Mechanics: Amber force field, bond stretch component
5 
6 #ifndef BALL_MOLMEC_COMMON_BENDCOMPONENT_H
7 #define BALL_MOLMEC_COMMON_BENDCOMPONENT_H
8 
9 #ifndef BALL_COMMON_H
10 # include <BALL/common.h>
11 #endif
12 
13 #ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
15 #endif
16 
17 #ifndef BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
19 #endif
20 
21 namespace BALL
22 {
23  class ForceField;
29  {
30  public:
32 
33 
36 
40  BendComponent();
41 
45  BendComponent(ForceField& force_field);
46 
50  virtual ~BendComponent();
51 
53 
57 
61  virtual double updateEnergy();
62 
66  virtual void updateForces();
67 
69 
70  protected:
71 
72  /*_ @name Private Attributes
73  */
74  //_@{
75 
76  /*_ pointer to the array of bends
77  */
78  vector<QuadraticAngleBend::Data> bend_;
79 
81 
82  //_@}
83  };
84 } // namespace BALL
85 
86 #endif //BALL_MOLMEC_COMMON_BENDCOMPONENT_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::BendComponent::bend_
vector< QuadraticAngleBend::Data > bend_
Definition: bendComponent.h:78
BALL::ForceField
Definition: forceField.h:85
BALL::BendComponent::bend_parameters_
QuadraticAngleBend bend_parameters_
Definition: bendComponent.h:80
BALL::BendComponent
Definition: bendComponent.h:28
BALL
Definition: constants.h:12
BALL::ForceFieldComponent
Definition: forceFieldComponent.h:34
common.h
quadraticAngleBend.h
forceFieldComponent.h
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::QuadraticAngleBend
Definition: quadraticAngleBend.h:28