BALL 1.5.0
solventParameter.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: solventParameter.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
5//
6
7#ifndef BALL_SOLVATION_SOLVENTPARAMETER_H
8#define BALL_SOLVATION_SOLVENTPARAMETER_H
9
10#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
12#endif
13
14#ifndef BALL_FORMAT_PARAMETERS_H
16#endif
17
18#ifndef BALL_FORMAT_PARAMETERSECTION_H
20#endif
21
22#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
24#endif
25
26namespace BALL
27{
34 : public ParameterSection
35 {
36
37 public:
38
40
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44
45
48
49 //SolventParameter(Parameters& parameters);
50
54
57 SolventParameter(const AtomTypes& atom_types);
58
60 virtual ~SolventParameter();
61
63
66
69 const SolventParameter& operator = (const SolventParameter& param);
70
73 virtual void clear();
74
76
79
82 const SolventDescriptor& getSolventDescriptor() const;
83
87 SolventDescriptor& getSolventDescriptor();
88
91 const String& getSolventName() const;
92
93
96 const float& getSolventDensity() const;
97
100 const std::vector<SolventAtomDescriptor>& getSolventDescription() const;
101
103
106
109 bool operator == (const SolventParameter& param) const;
110
112
115 virtual bool extractSection(Parameters& parameters, const String& section_name);
116
117
118 protected:
119
120 /*_ The name of the solvent description freom the INI file
121 */
122 String name_;
123
124 /*_ The density of the solvent description freom the INI file
125 */
126 float number_density_;
127
128 /*_ The atoms of the solvent description freom the INI file
129 */
130 std::vector<SolventAtomDescriptor> solvent_atoms_;
131
132 /*_ The solvent descriptor to be created
133 */
134 SolventDescriptor solvent_descriptor_;
135
136 /*_
137 */
138 AtomTypes atom_types_;
139
140 };
141} // namespace BALL
142
143#endif // BALL_SOLVATION_SOLVENTPARAMETER_H
#define BALL_CREATE(name)
Definition: create.h:62
STL namespace.
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50