BALL  1.5.0
quadraticBondStretch.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
6 #define BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
7 
8 #ifndef BALL_FORMAT_PARAMETERSECTION_H
10 #endif
11 
12 #ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
14 #endif
15 
16 namespace BALL
17 {
26  : public ParameterSection
27  {
28  public:
29 
30  enum
31  {
33  };
34 
36  {
37  float r0;
38  float k;
39  };
40 
42  {
46  };
47 
48 
52 
55  virtual ~QuadraticBondStretch() ;
56 
59  virtual void clear() ;
60 
66  virtual bool extractSection(ForceFieldParameters& parameters, const String& section_name);
67 
69  virtual bool extractSection(Parameters& parameters, const String& section_name);
70 
73  bool hasParameters(Atom::Type I, Atom::Type J) const;
74 
77  QuadraticBondStretch::Values getParameters
78  (Atom::Type I, Atom::Type J) const;
79 
84  bool assignParameters
85  (QuadraticBondStretch::Values& parameters,
86  Atom::Type I, Atom::Type J) const;
87 
88  protected:
89 
91 
92  float* k_;
93 
94  float* r0_;
95 
96  bool* is_defined_;
97 
99  };
100 } // namespace BALL
101 
102 #endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
BALL::Parameters
Definition: parameters.h:24
BALL::QuadraticBondStretch::r0_
float * r0_
Definition: quadraticBondStretch.h:94
parameterSection.h
BALL::QuadraticBondStretch::Data::atom1
Atom * atom1
Definition: quadraticBondStretch.h:43
BALL::Atom
Definition: atom.h:87
BALL::QuadraticBondStretch
Definition: quadraticBondStretch.h:25
BALL::QuadraticBondStretch::number_of_atom_types_
Size number_of_atom_types_
Definition: quadraticBondStretch.h:90
BALL::QuadraticBondStretch::Values::r0
float r0
Definition: quadraticBondStretch.h:37
BALL::String
Definition: string.h:56
BALL::QuadraticBondStretch::names_
String * names_
Definition: quadraticBondStretch.h:98
BALL::QuadraticBondStretch::Values::k
float k
Definition: quadraticBondStretch.h:38
BALL::QuadraticBondStretch::Data
Definition: quadraticBondStretch.h:41
BALL
Definition: constants.h:12
BALL::QuadraticBondStretch::Data::atom2
Atom * atom2
Definition: quadraticBondStretch.h:44
BALL_SIZE_TYPE
BALL::QuadraticBondStretch::is_defined_
bool * is_defined_
Definition: quadraticBondStretch.h:96
UNKNOWN
UNKNOWN
Definition: result.h:27
BALL::ParameterSection
Definition: parameterSection.h:39
BALL::ForceFieldParameters
Definition: forceFieldParameters.h:29
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::QuadraticBondStretch::k_
float * k_
Definition: quadraticBondStretch.h:92
BALL::QuadraticBondStretch::Data::values
Values values
Definition: quadraticBondStretch.h:45
BALL::Atom::Type
short Type
Definition: atom.h:103
BALL::QuadraticBondStretch::Values
Definition: quadraticBondStretch.h:35
atomTypes.h