BALL  1.5.0
stretchComponent.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_STRETCHCOMPONENT_H
7 #define BALL_MOLMEC_COMMON_STRETCHCOMPONENT_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_QUADRATICBONDSTRETCH_H
19 #endif
20 
21 namespace BALL
22 {
23  class ForceField;
24 
31  {
32  public:
34 
35 
39 
43  StretchComponent(ForceField& force_field);
44 
47  virtual ~StretchComponent();
48 
50 
52 
55 
59  virtual double updateEnergy();
60 
64  virtual void updateForces();
65 
67 
68  protected:
69  /*_ @name Private Attributes
70  */
71  //_@{
72 
73  /*_
74  */
75  std::vector<QuadraticBondStretch::Data> stretch_;
76 
77  /*_ The stretch parameters section
78  */
80 
81  //_@}
82  };
83 } // namespace BALL
84 
85 #endif // BALL_MOLMEC_COMMON_STRETCHCOMPONENT_H
BALL::StretchComponent::stretch_
std::vector< QuadraticBondStretch::Data > stretch_
Definition: stretchComponent.h:75
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::StretchComponent::stretch_parameters_
QuadraticBondStretch stretch_parameters_
Definition: stretchComponent.h:79
BALL::ForceField
Definition: forceField.h:85
BALL
Definition: constants.h:12
quadraticBondStretch.h
BALL::ForceFieldComponent
Definition: forceFieldComponent.h:34
common.h
BALL::StretchComponent
Definition: stretchComponent.h:30
forceFieldComponent.h
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::QuadraticBondStretch
Definition: quadraticBondStretch.h:25