BALL 1.5.0
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amber.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// Molecular Mechanics: Amber force field class
5
6#ifndef BALL_MOLMEC_AMBER_AMBER_H
7#define BALL_MOLMEC_AMBER_AMBER_H
8
9#ifndef BALL_COMMON_H
10# include <BALL/common.h>
11#endif
12
13#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
15#endif
16
17#ifndef BALL_KERNEL_SYSTEM_H
18# include <BALL/KERNEL/system.h>
19#endif
20
21#ifndef BALL_COMMON_EXCEPTION_H
23#endif
24
25namespace BALL
26{
32 : public ForceField
33 {
34 public:
35
39
43 {
46 static const char* FILENAME;
47
52 static const char* NONBONDED_CUTOFF;
53
56 static const char* VDW_CUTOFF;
57
60 static const char* VDW_CUTON;
61
64 static const char* ELECTROSTATIC_CUTOFF;
65
68 static const char* ELECTROSTATIC_CUTON;
69
72 static const char* SCALING_VDW_1_4;
73
76 static const char* SCALING_ELECTROSTATIC_1_4;
77
80 static const char* DISTANCE_DEPENDENT_DIELECTRIC;
81
84 static const char* ASSIGN_CHARGES;
85
88 static const char* ASSIGN_TYPENAMES;
89
92 static const char* ASSIGN_TYPES;
93
96 static const char* OVERWRITE_CHARGES;
97
100 static const char* OVERWRITE_TYPENAMES;
101 };
102
106 {
109 static const char* FILENAME;
110
113 static const float NONBONDED_CUTOFF;
114
117 static const float VDW_CUTOFF;
118
121 static const float VDW_CUTON;
122
125 static const float ELECTROSTATIC_CUTOFF;
126
129 static const float ELECTROSTATIC_CUTON;
130
134 static const float SCALING_ELECTROSTATIC_1_4;
135
138 static const float SCALING_VDW_1_4;
139
144
147 static const bool ASSIGN_CHARGES;
148
151 static const bool ASSIGN_TYPENAMES;
152
155 static const bool ASSIGN_TYPES;
156
159 static const bool OVERWRITE_CHARGES;
160
163 static const bool OVERWRITE_TYPENAMES;
164 };
165
167
170
171
173
174
177
180 AmberFF(System& system);
181
184 AmberFF(System& system, const Options& options);
185
188 AmberFF(const AmberFF& force_field);
189
192 virtual ~AmberFF();
193
195
198
201 const AmberFF& operator = (const AmberFF& force_field)
202 ;
203
206 virtual void clear()
207 ;
208
210
213
217 virtual bool specificSetup();
218
220
223
226 double getStretchEnergy() const;
227
230 double getBendEnergy() const;
231
235 double getTorsionEnergy() const;
236
240 double getNonbondedEnergy() const;
241
244 double getESEnergy() const;
245
248 double getVdWEnergy() const;
249
252 bool hasInitializedParameters() const;
253
257 Size getUpdateFrequency() const;
258
260 virtual String getResults() const
261 ;
262
264
265 protected:
266
267 String filename_;
268
269 bool parameters_initialized_;
270
271 };
272} // namespace BALL
273
274#endif // BALL_MOLMEC_AMBER_H
#define BALL_CREATE(name)
Definition create.h:62
static const char * ASSIGN_CHARGES
Definition amber.h:84
static const char * VDW_CUTOFF
Definition amber.h:56
static const char * FILENAME
Definition amber.h:46
static const char * ASSIGN_TYPES
Definition amber.h:92
static const char * SCALING_ELECTROSTATIC_1_4
Definition amber.h:76
static const char * ELECTROSTATIC_CUTON
Definition amber.h:68
static const char * VDW_CUTON
Definition amber.h:60
static const char * SCALING_VDW_1_4
Definition amber.h:72
static const char * ELECTROSTATIC_CUTOFF
Definition amber.h:64
static const char * OVERWRITE_CHARGES
Definition amber.h:96
static const char * ASSIGN_TYPENAMES
Definition amber.h:88
static const char * OVERWRITE_TYPENAMES
Definition amber.h:100
static const char * DISTANCE_DEPENDENT_DIELECTRIC
Definition amber.h:80
static const char * NONBONDED_CUTOFF
Definition amber.h:52
static const float VDW_CUTOFF
Definition amber.h:117
static const bool OVERWRITE_TYPENAMES
Definition amber.h:163
static const float ELECTROSTATIC_CUTON
Definition amber.h:129
static const float SCALING_ELECTROSTATIC_1_4
Definition amber.h:134
static const bool ASSIGN_TYPES
Definition amber.h:155
static const bool ASSIGN_CHARGES
Definition amber.h:147
static const float VDW_CUTON
Definition amber.h:121
static const bool ASSIGN_TYPENAMES
Definition amber.h:151
static const char * FILENAME
Definition amber.h:109
static const float NONBONDED_CUTOFF
Definition amber.h:113
static const float ELECTROSTATIC_CUTOFF
Definition amber.h:125
static const bool DISTANCE_DEPENDENT_DIELECTRIC
Definition amber.h:143
static const float SCALING_VDW_1_4
Definition amber.h:138
static const bool OVERWRITE_CHARGES
Definition amber.h:159
#define BALL_EXPORT