1 |
mmeineke |
377 |
#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 |
gezelter |
829 |
#include <stdio.h> |
9 |
|
|
#include <stdlib.h> |
10 |
mmeineke |
377 |
|
11 |
|
|
#include "Atom.hpp" |
12 |
|
|
#include "SimInfo.hpp" |
13 |
|
|
|
14 |
|
|
#ifdef IS_MPI |
15 |
|
|
#include "mpiForceField.h" |
16 |
|
|
#endif |
17 |
|
|
|
18 |
|
|
#include "fForceField.h" |
19 |
|
|
#include "fortranWrapDefines.hpp" |
20 |
|
|
|
21 |
|
|
class bond_pair{ |
22 |
|
|
public: |
23 |
|
|
bond_pair(){} |
24 |
|
|
~bond_pair(){} |
25 |
|
|
|
26 |
|
|
int a; |
27 |
|
|
int b; |
28 |
|
|
}; |
29 |
|
|
|
30 |
|
|
class bend_set{ |
31 |
|
|
public: |
32 |
|
|
bend_set(){ isGhost = 0; } |
33 |
|
|
~bend_set(){} |
34 |
|
|
|
35 |
|
|
int ghost; |
36 |
|
|
int isGhost; |
37 |
|
|
|
38 |
|
|
int a; |
39 |
|
|
int b; |
40 |
|
|
int c; |
41 |
|
|
}; |
42 |
|
|
|
43 |
|
|
class torsion_set{ |
44 |
|
|
public: |
45 |
|
|
torsion_set(){} |
46 |
|
|
~torsion_set(){} |
47 |
|
|
|
48 |
|
|
int a; |
49 |
|
|
int b; |
50 |
|
|
int c; |
51 |
|
|
int d; |
52 |
|
|
}; |
53 |
|
|
|
54 |
|
|
|
55 |
|
|
|
56 |
|
|
class ForceFields{ |
57 |
|
|
|
58 |
|
|
public: |
59 |
|
|
ForceFields(){ frcFile = NULL; entry_plug = NULL; } |
60 |
|
|
virtual ~ForceFields(){} |
61 |
|
|
|
62 |
|
|
void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } |
63 |
mmeineke |
420 |
|
64 |
|
|
virtual void readParams( void ) = 0; |
65 |
|
|
virtual void cleanMe( void ) = 0; |
66 |
|
|
|
67 |
|
|
|
68 |
|
|
virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0; |
69 |
|
|
virtual void initializeBonds( int nBonds, Bond** bondArray, |
70 |
|
|
bond_pair* the_bonds ) = 0; |
71 |
|
|
virtual void initializeBends( int nBends, Bend** bendArray, |
72 |
|
|
bend_set* the_bends ) = 0; |
73 |
|
|
virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
74 |
|
|
torsion_set* the_torsions ) = 0; |
75 |
mmeineke |
377 |
virtual void initForceField( int ljMixRule ) = 0; |
76 |
mmeineke |
420 |
|
77 |
|
|
virtual void calcRcut( void ); |
78 |
mmeineke |
377 |
virtual void doForces( int calcPot, int calcStress ); |
79 |
|
|
|
80 |
mmeineke |
836 |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
81 |
mmeineke |
377 |
fortranForceLoop = fsub; |
82 |
|
|
} |
83 |
|
|
|
84 |
|
|
protected: |
85 |
|
|
|
86 |
|
|
void initFortran( int ljMixPolicy, int useReactionField ); |
87 |
mmeineke |
836 |
doForceLoop_TD fortranForceLoop; |
88 |
mmeineke |
377 |
|
89 |
|
|
FILE *frcFile; |
90 |
|
|
SimInfo* entry_plug; |
91 |
|
|
|
92 |
|
|
int lineNum; |
93 |
|
|
char readLine[500]; |
94 |
|
|
char* eof_test; |
95 |
mmeineke |
420 |
double bigSigma; |
96 |
mmeineke |
377 |
|
97 |
|
|
}; |
98 |
|
|
|
99 |
|
|
|
100 |
mmeineke |
559 |
class DUFF : public ForceFields{ |
101 |
mmeineke |
377 |
|
102 |
|
|
public: |
103 |
mmeineke |
559 |
DUFF(); |
104 |
|
|
virtual ~DUFF(); |
105 |
mmeineke |
377 |
|
106 |
mmeineke |
420 |
void readParams(); |
107 |
|
|
void cleanMe( void ); |
108 |
|
|
|
109 |
|
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
110 |
|
|
void initializeBonds( int nBonds, Bond** bondArray, |
111 |
|
|
bond_pair* the_bonds ); |
112 |
|
|
void initializeBends( int nBends, Bend** bendArray, |
113 |
|
|
bend_set* the_bends ); |
114 |
|
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
115 |
|
|
torsion_set* the_torsions ); |
116 |
|
|
|
117 |
mmeineke |
424 |
void initForceField( int ljMixRule ); |
118 |
|
|
|
119 |
mmeineke |
377 |
private: |
120 |
|
|
|
121 |
|
|
void fastForward( char* stopText, char* searchOwner ); |
122 |
|
|
}; |
123 |
|
|
|
124 |
mmeineke |
559 |
class LJFF : public ForceFields{ |
125 |
mmeineke |
377 |
|
126 |
|
|
public: |
127 |
mmeineke |
559 |
LJFF(); |
128 |
|
|
virtual ~LJFF(); |
129 |
mmeineke |
377 |
|
130 |
|
|
|
131 |
mmeineke |
420 |
void readParams(); |
132 |
|
|
void cleanMe( void ); |
133 |
|
|
|
134 |
|
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
135 |
|
|
void initializeBonds( int nBonds, Bond** bondArray, |
136 |
|
|
bond_pair* the_bonds ); |
137 |
|
|
void initializeBends( int nBends, Bend** bendArray, |
138 |
|
|
bend_set* the_bends ); |
139 |
|
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
140 |
|
|
torsion_set* the_torsions ); |
141 |
mmeineke |
424 |
|
142 |
|
|
void initForceField( int ljMixRule ); |
143 |
|
|
|
144 |
mmeineke |
377 |
private: |
145 |
|
|
|
146 |
|
|
void fastForward( char* stopText, char* searchOwner ); |
147 |
mmeineke |
420 |
|
148 |
mmeineke |
377 |
}; |
149 |
mmeineke |
559 |
|
150 |
chuckv |
500 |
class EAM_FF : public ForceFields{ |
151 |
mmeineke |
377 |
|
152 |
chuckv |
500 |
public: |
153 |
|
|
EAM_FF(); |
154 |
|
|
virtual ~EAM_FF(); |
155 |
|
|
|
156 |
|
|
|
157 |
|
|
void readParams(); |
158 |
|
|
void cleanMe( void ); |
159 |
|
|
|
160 |
|
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
161 |
|
|
void initializeBonds( int nBonds, Bond** bondArray, |
162 |
|
|
bond_pair* the_bonds ); |
163 |
|
|
void initializeBends( int nBends, Bend** bendArray, |
164 |
|
|
bend_set* the_bends ); |
165 |
|
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
166 |
|
|
torsion_set* the_torsions ); |
167 |
|
|
|
168 |
|
|
void initForceField( int ljMixRule ); |
169 |
|
|
|
170 |
chuckv |
657 |
void calcRcut( void ); |
171 |
chuckv |
500 |
private: |
172 |
|
|
|
173 |
|
|
void fastForward( char* stopText, char* searchOwner ); |
174 |
chuckv |
657 |
|
175 |
|
|
double eamRcut; |
176 |
chuckv |
500 |
}; |
177 |
|
|
|
178 |
mmeineke |
377 |
#endif |
179 |
|
|
|