1 |
#ifndef __FORCEFIELDS_H__ |
2 |
#define __FORCEFIELDS_H__ |
3 |
|
4 |
#define MK_STR(s) # s |
5 |
#define STR_DEFINE(t, s) t = MK_STR(s) |
6 |
|
7 |
|
8 |
#include <stdio.h> |
9 |
#include <stdlib.h> |
10 |
#include <math.h> |
11 |
|
12 |
#include "primitives/Atom.hpp" |
13 |
#include "brains/SimInfo.hpp" |
14 |
#include "primitives/StuntDouble.hpp" |
15 |
|
16 |
#ifdef IS_MPI |
17 |
#include "UseTheForce/mpiForceField.h" |
18 |
#endif |
19 |
|
20 |
#include "UseTheForce/fForceField.h" |
21 |
#include "UseTheForce/fortranWrapDefines.hpp" |
22 |
|
23 |
class bond_pair{ |
24 |
public: |
25 |
bond_pair(){} |
26 |
~bond_pair(){} |
27 |
|
28 |
int a; |
29 |
int b; |
30 |
}; |
31 |
|
32 |
class bend_set{ |
33 |
public: |
34 |
bend_set(){ isGhost = 0; } |
35 |
~bend_set(){} |
36 |
|
37 |
int ghost; |
38 |
int isGhost; |
39 |
|
40 |
int a; |
41 |
int b; |
42 |
int c; |
43 |
}; |
44 |
|
45 |
class torsion_set{ |
46 |
public: |
47 |
torsion_set(){} |
48 |
~torsion_set(){} |
49 |
|
50 |
int a; |
51 |
int b; |
52 |
int c; |
53 |
int d; |
54 |
}; |
55 |
|
56 |
|
57 |
|
58 |
class ForceFields{ |
59 |
|
60 |
public: |
61 |
ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;} |
62 |
ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); } |
63 |
virtual ~ForceFields(){} |
64 |
|
65 |
void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } |
66 |
|
67 |
virtual void readParams( void ) = 0; |
68 |
|
69 |
virtual void cleanMe( void ) = 0; |
70 |
|
71 |
|
72 |
virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0; |
73 |
virtual void initializeBonds( int nBonds, Bond** bondArray, |
74 |
bond_pair* the_bonds ) = 0; |
75 |
virtual void initializeBends( int nBends, Bend** bendArray, |
76 |
bend_set* the_bends ) = 0; |
77 |
virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
78 |
torsion_set* the_torsions ) = 0; |
79 |
virtual void initForceField( int ljMixRule ) = 0; |
80 |
virtual void initRestraints(); |
81 |
virtual void dumpzAngle(); |
82 |
|
83 |
virtual void calcRcut( void ); |
84 |
virtual void setRcut( double LJrcut ); |
85 |
virtual void doForces( int calcPot, int calcStress ); |
86 |
|
87 |
virtual double getAtomTypeMass(char* atomType) = 0; |
88 |
|
89 |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
90 |
fortranForceLoop = fsub; |
91 |
} |
92 |
|
93 |
protected: |
94 |
|
95 |
void initFortran( int ljMixPolicy, int useReactionField ); |
96 |
doForceLoop_TD fortranForceLoop; |
97 |
|
98 |
FILE *frcFile; |
99 |
SimInfo* entry_plug; |
100 |
|
101 |
int lineNum; |
102 |
char readLine[500]; |
103 |
char* eof_test; |
104 |
char variant[100]; |
105 |
short int has_variant; |
106 |
double bigSigma; |
107 |
|
108 |
}; |
109 |
|
110 |
|
111 |
class DUFF : public ForceFields{ |
112 |
|
113 |
public: |
114 |
DUFF(); |
115 |
virtual ~DUFF(); |
116 |
|
117 |
void readParams(); |
118 |
void cleanMe( void ); |
119 |
|
120 |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
121 |
void initializeBonds( int nBonds, Bond** bondArray, |
122 |
bond_pair* the_bonds ); |
123 |
void initializeBends( int nBends, Bend** bendArray, |
124 |
bend_set* the_bends ); |
125 |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
126 |
torsion_set* the_torsions ); |
127 |
|
128 |
void initForceField( int ljMixRule ); |
129 |
double getAtomTypeMass(char* atomType); |
130 |
|
131 |
private: |
132 |
|
133 |
void fastForward( char* stopText, char* searchOwner ); |
134 |
}; |
135 |
|
136 |
class LJFF : public ForceFields{ |
137 |
|
138 |
public: |
139 |
LJFF(); |
140 |
virtual ~LJFF(); |
141 |
|
142 |
|
143 |
void readParams(); |
144 |
void cleanMe( void ); |
145 |
|
146 |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
147 |
void initializeBonds( int nBonds, Bond** bondArray, |
148 |
bond_pair* the_bonds ); |
149 |
void initializeBends( int nBends, Bend** bendArray, |
150 |
bend_set* the_bends ); |
151 |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
152 |
torsion_set* the_torsions ); |
153 |
|
154 |
void initForceField( int ljMixRule ); |
155 |
double getAtomTypeMass(char* atomType); |
156 |
|
157 |
private: |
158 |
|
159 |
void fastForward( char* stopText, char* searchOwner ); |
160 |
|
161 |
}; |
162 |
|
163 |
class EAM_FF : public ForceFields{ |
164 |
|
165 |
public: |
166 |
EAM_FF(); |
167 |
EAM_FF(char* the_variant); |
168 |
virtual ~EAM_FF(); |
169 |
|
170 |
|
171 |
void readParams(); |
172 |
void cleanMe( void ); |
173 |
|
174 |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
175 |
void initializeBonds( int nBonds, Bond** bondArray, |
176 |
bond_pair* the_bonds ); |
177 |
void initializeBends( int nBends, Bend** bendArray, |
178 |
bend_set* the_bends ); |
179 |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
180 |
torsion_set* the_torsions ); |
181 |
|
182 |
void initForceField( int ljMixRule ); |
183 |
|
184 |
void calcRcut( void ); |
185 |
double getAtomTypeMass(char* atomType); |
186 |
private: |
187 |
|
188 |
void fastForward( char* stopText, char* searchOwner ); |
189 |
|
190 |
double eamRcut; |
191 |
}; |
192 |
|
193 |
class WATER : public ForceFields{ |
194 |
|
195 |
public: |
196 |
WATER(); |
197 |
virtual ~WATER(); |
198 |
|
199 |
void readParams(); |
200 |
void cleanMe( void ); |
201 |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
202 |
void initializeBonds( int nBonds, Bond** bondArray, |
203 |
bond_pair* the_bonds ); |
204 |
void initializeBends( int nBends, Bend** bendArray, |
205 |
bend_set* the_bends ); |
206 |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
207 |
torsion_set* the_torsions ); |
208 |
void initForceField( int ljMixRule ); |
209 |
double getAtomTypeMass(char* atomType); |
210 |
|
211 |
private: |
212 |
|
213 |
void fastForward( char* stopText, char* searchOwner ); |
214 |
void sectionSearch( char* secHead, char* stopText, char* searchOwner ); |
215 |
|
216 |
}; |
217 |
|
218 |
class Shapes_FF : public ForceFields{ |
219 |
|
220 |
public: |
221 |
Shapes_FF(); |
222 |
Shapes_FF(char* the_variant); |
223 |
virtual ~Shapes_FF(); |
224 |
|
225 |
|
226 |
void readParams(); |
227 |
void cleanMe( void ); |
228 |
|
229 |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
230 |
void initializeBonds( int nBonds, Bond** bondArray, |
231 |
bond_pair* the_bonds ); |
232 |
void initializeBends( int nBends, Bend** bendArray, |
233 |
bend_set* the_bends ); |
234 |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
235 |
torsion_set* the_torsions ); |
236 |
|
237 |
void initForceField( int ljMixRule ); |
238 |
|
239 |
void calcRcut( void ); |
240 |
double getAtomTypeMass(char* atomType); |
241 |
private: |
242 |
|
243 |
void fastForward( char* stopText, char* searchOwner ); |
244 |
|
245 |
double shapesRcut; |
246 |
}; |
247 |
|
248 |
|
249 |
#endif |
250 |
|