BALL 1.5.0
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charmmEEF1.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5// Molecular Mechanics Parameter: class describing parameters needed
6// for the EEF1 solvation component in the CHARMM force field
7
8#ifndef BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
9#define BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
10
11#ifndef BALL_FORMAT_PARAMETERSECTION_H
13#endif
14
15#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
17#endif
18
19namespace BALL
20{
29 : public ParameterSection
30 {
31 public:
32
35 struct Values
36 {
38 float V;
40 float dG_ref;
42 float dG_free;
44 float r_min;
46 float sig_w;
48 float dH_ref;
50 float Cp_ref;
51 };
52
55 struct Data
56 {
61 };
62
63
67
71
74 CharmmEEF1(const CharmmEEF1& charmm_EEF1) ;
75
78 virtual ~CharmmEEF1() ;
79
82 virtual void clear() ;
83
85
92 virtual bool extractSection(ForceFieldParameters& parameters,
93 const String& section_name) ;
94
97 virtual bool extractSection(Parameters& parameters,
98 const String& section_name) ;
99
102 bool hasParameters(Atom::Type I) const ;
103
107
113 const ;
114
118
121 const CharmmEEF1& operator = (const CharmmEEF1& charmm_EEF1) ;
122
124
127
130 bool operator == (const CharmmEEF1& charmm_EEF1) const ;
131
133
134 protected:
135
136 //_ ?????
138
139 //_ ?????
140 float* V_;
141
142 //_ ?????
143 float* dG_ref_;
144
145 //_ ?????
146 float* dG_free_;
147
148 //_ ?????
149 float* dH_ref_;
150
151 //_ ?????
152 float* Cp_ref_;
153
154 //_ ?????
155 float* sig_w_;
156
157 //_ ?????
158 float* R_min_;
159
160 //_ ?????
162 };
163} // namespace BALL
164
165#endif // BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
short Type
Definition atom.h:103
virtual bool extractSection(Parameters &parameters, const String &section_name)
bool hasParameters(Atom::Type I) const
bool assignParameters(CharmmEEF1::Values &parameters, Atom::Type I) const
CharmmEEF1(const CharmmEEF1 &charmm_EEF1)
Size number_of_atom_types_
Definition charmmEEF1.h:137
virtual void clear()
virtual ~CharmmEEF1()
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
CharmmEEF1::Values getParameters(Atom::Type I) const
#define BALL_EXPORT