BALL  1.5.0
potential1210.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
6 #define BALL_MOLMEC_PARAMETER_POTENTIAL1210_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  {
32  UNKNOWN
33  };
34 
36  {
37  float A;
38  float B;
39  };
40 
42  {
46  };
47 
48 
52 
56 
59  Potential1210(const Potential1210& pot1210) ;
60 
63  virtual ~Potential1210() ;
64 
67  virtual void clear() ;
68 
70 
73 
79  virtual bool extractSection(ForceFieldParameters& parameters,
80  const String& section_name) ;
81 
83  virtual bool extractSection(Parameters& parameters,
84  const String& section_name) ;
85 
88  bool hasParameters(Atom::Type I, Atom::Type J) const ;
89 
93  (Atom::Type I, Atom::Type J) const ;
94 
100  (Potential1210::Values& parameters,
101  Atom::Type I, Atom::Type J) const ;
102 
104 
107 
110  const Potential1210& operator = (const Potential1210& pot1210) ;
111 
113 
116 
119  bool operator == (const Potential1210& pot1210) const ;
120 
122 
123  protected:
124 
126 
127  std::vector<float> A_;
128 
129  std::vector<float> B_;
130 
131  std::vector<bool> is_defined_;
132 
133  std::vector<String> names_;
134  };
135 } // namespace BALL
136 
137 #endif // BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
BALL::Parameters
Definition: parameters.h:25
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Potential1210::Data::atom1
Atom * atom1
Definition: potential1210.h:43
BALL::Potential1210::Potential1210
Potential1210()
BALL::Potential1210::Data
Definition: potential1210.h:42
BALL::Potential1210::Values::B
float B
Definition: potential1210.h:38
BALL::Potential1210::number_of_atom_types_
Size number_of_atom_types_
Definition: potential1210.h:125
BALL::Potential1210::Data::atom2
Atom * atom2
Definition: potential1210.h:44
BALL::Potential1210::A_
std::vector< float > A_
Definition: potential1210.h:127
parameterSection.h
BALL::Potential1210::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name)
BALL::Atom
Definition: atom.h:90
BALL::Potential1210::Data::values
Values values
Definition: potential1210.h:45
BALL::Potential1210::getParameters
Potential1210::Values getParameters(Atom::Type I, Atom::Type J) const
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::Potential1210::is_defined_
std::vector< bool > is_defined_
Definition: potential1210.h:131
BALL_SIZE_TYPE
BALL::Potential1210::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::Potential1210::Values
Definition: potential1210.h:36
BALL::Potential1210::Values::A
float A
Definition: potential1210.h:37
UNKNOWN
UNKNOWN
Definition: result.h:27
BALL::Potential1210::names_
std::vector< String > names_
Definition: potential1210.h:133
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::ParameterSection
Definition: parameterSection.h:40
BALL::Potential1210::~Potential1210
virtual ~Potential1210()
BALL::ForceFieldParameters
Definition: forceFieldParameters.h:31
BALL::Potential1210::B_
std::vector< float > B_
Definition: potential1210.h:129
BALL::Potential1210
Definition: potential1210.h:27
BALL::Potential1210::Potential1210
Potential1210(const Potential1210 &pot1210)
BALL::Potential1210::hasParameters
bool hasParameters(Atom::Type I, Atom::Type J) const
BALL::Potential1210::clear
virtual void clear()
BALL::Atom::Type
short Type
Definition: atom.h:103
BALL::Potential1210::assignParameters
bool assignParameters(Potential1210::Values &parameters, Atom::Type I, Atom::Type J) const
atomTypes.h