BALL 1.5.0
solventDescriptor.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: solventDescriptor.h,v 1.19 2005/12/23 17:02:00 amoll Exp $
5//
6
7#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
8#define BALL_SOLVATION_SOLVENTDESCRIPTOR_H
9
10#ifndef BALL_COMMON_H
11# include <BALL/common.h>
12#endif
13
14#ifndef BALL_KERNEL_ATOM_H
15# include <BALL/KERNEL/atom.h>
16#endif
17
18namespace BALL
19{
24
29 {
30 public:
34
38
41 float radius;
42
46
48 {
49 type = Atom::UNKNOWN_TYPE;
50 element_symbol = "?";
51 radius = 0.0;
52 number_of_atoms = 0;
53 };
54 };
55
56
63 {
64
65 public:
66
68
69
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73
76
80
83 SolventDescriptor(const String& name, float number_density,
84 const std::vector<SolventAtomDescriptor>& atom_list);
85
89
91
94
97 const SolventDescriptor& operator = (const SolventDescriptor& descriptor);
98
101 void clear();
102
104
107
110 void setName(const String& name);
111
114 const String& getName() const;
115
118 void setNumberDensity(float number_density);
119
122 float getNumberDensity() const;
123
126 void setSolventAtomDescriptorList(const
127 std::vector<SolventAtomDescriptor>& solvent_atoms);
128
131 const std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList() const;
132
135 std::vector<SolventAtomDescriptor>& getSolventAtomDescriptorList();
136
139 Size getNumberOfAtomTypes() const;
140
144 const SolventAtomDescriptor& getAtomDescriptor(Position index) const;
145
149 SolventAtomDescriptor& getAtomDescriptor(Position index);
150
152
155
158 bool isValid() const;
159
162 bool operator == (const SolventDescriptor& descriptor) const;
163
165
166 protected:
167
168 /*_ The name of this solvent
169 */
170 String name_;
171
172 /*_ The number density of this solvent, i. e. [missing]
173 */
174 float number_density_;
175
176 /*_ This vector contains all atom types occuring in this solute
177 */
178 std::vector<SolventAtomDescriptor> solvent_atoms_;
179
180 /*_ The valid flag
181 */
182 bool valid_;
183
184 };
186
187}
188
189#endif // BALL_SOLVATION_SOLVENTDESCRIPTOR_H
#define BALL_CREATE(name)
Definition: create.h:62
STL namespace.
Definition: constants.h:13
const char * getName()
Definition: rtti.h:97
short Type
Definition: atom.h:103
@ UNKNOWN_TYPE
Definition: atom.h:116
#define BALL_EXPORT
Definition: COMMON/global.h:50