5 |
|
#define STR_DEFINE(t, s) t = MK_STR(s) |
6 |
|
|
7 |
|
|
8 |
< |
#include <cstdio> |
9 |
< |
#include <cstdlib> |
8 |
> |
#include <stdio.h> |
9 |
> |
#include <stdlib.h> |
10 |
|
|
11 |
|
#include "Atom.hpp" |
12 |
|
#include "SimInfo.hpp" |
77 |
|
virtual void calcRcut( void ); |
78 |
|
virtual void doForces( int calcPot, int calcStress ); |
79 |
|
|
80 |
< |
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
80 |
> |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
81 |
|
fortranForceLoop = fsub; |
82 |
|
} |
83 |
|
|
84 |
|
protected: |
85 |
|
|
86 |
|
void initFortran( int ljMixPolicy, int useReactionField ); |
87 |
< |
void (*fortranForceLoop) doForceLoopList; |
87 |
> |
doForceLoop_TD fortranForceLoop; |
88 |
|
|
89 |
|
FILE *frcFile; |
90 |
|
SimInfo* entry_plug; |
96 |
|
|
97 |
|
}; |
98 |
|
|
99 |
– |
class TraPPEFF : public ForceFields{ |
99 |
|
|
100 |
+ |
class DUFF : public ForceFields{ |
101 |
+ |
|
102 |
|
public: |
103 |
< |
TraPPEFF(); |
104 |
< |
virtual ~TraPPEFF(); |
103 |
> |
DUFF(); |
104 |
> |
virtual ~DUFF(); |
105 |
|
|
106 |
< |
void readParams(){} |
107 |
< |
void cleanMe( void ){} |
106 |
> |
void readParams(); |
107 |
> |
void cleanMe( void ); |
108 |
|
|
109 |
< |
void initializeAtoms( int nAtoms, Atom** atomArray ) {} |
109 |
> |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
110 |
|
void initializeBonds( int nBonds, Bond** bondArray, |
111 |
< |
bond_pair* the_bonds ) {} |
111 |
> |
bond_pair* the_bonds ); |
112 |
|
void initializeBends( int nBends, Bend** bendArray, |
113 |
< |
bend_set* the_bends ) {} |
113 |
> |
bend_set* the_bends ); |
114 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
115 |
< |
torsion_set* the_torsions ) {} |
115 |
> |
torsion_set* the_torsions ); |
116 |
> |
|
117 |
> |
void initForceField( int ljMixRule ); |
118 |
> |
|
119 |
> |
private: |
120 |
|
|
121 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
122 |
|
}; |
123 |
|
|
124 |
+ |
class LJFF : public ForceFields{ |
125 |
|
|
119 |
– |
class DipoleTestFF : public ForceFields{ |
120 |
– |
|
126 |
|
public: |
127 |
< |
DipoleTestFF(); |
128 |
< |
virtual ~DipoleTestFF(); |
127 |
> |
LJFF(); |
128 |
> |
virtual ~LJFF(); |
129 |
|
|
125 |
– |
void readParams(){} |
126 |
– |
void cleanMe( void ){} |
130 |
|
|
131 |
< |
void initializeAtoms( int nAtoms, Atom** atomArray ) {} |
131 |
> |
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 ) {} |
136 |
> |
bond_pair* the_bonds ); |
137 |
|
void initializeBends( int nBends, Bend** bendArray, |
138 |
< |
bend_set* the_bends ) {} |
138 |
> |
bend_set* the_bends ); |
139 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
140 |
< |
torsion_set* the_torsions ) {} |
140 |
> |
torsion_set* the_torsions ); |
141 |
> |
|
142 |
> |
void initForceField( int ljMixRule ); |
143 |
> |
|
144 |
> |
private: |
145 |
> |
|
146 |
> |
void fastForward( char* stopText, char* searchOwner ); |
147 |
> |
|
148 |
|
}; |
149 |
|
|
150 |
< |
class TraPPE_ExFF : public ForceFields{ |
150 |
> |
class EAM_FF : public ForceFields{ |
151 |
|
|
152 |
|
public: |
153 |
< |
TraPPE_ExFF(); |
154 |
< |
virtual ~TraPPE_ExFF(); |
153 |
> |
EAM_FF(); |
154 |
> |
virtual ~EAM_FF(); |
155 |
> |
|
156 |
|
|
157 |
|
void readParams(); |
158 |
|
void cleanMe( void ); |
165 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
166 |
|
torsion_set* the_torsions ); |
167 |
|
|
168 |
+ |
void initForceField( int ljMixRule ); |
169 |
+ |
|
170 |
+ |
void calcRcut( void ); |
171 |
|
private: |
172 |
< |
|
172 |
> |
|
173 |
|
void fastForward( char* stopText, char* searchOwner ); |
174 |
+ |
|
175 |
+ |
double eamRcut; |
176 |
|
}; |
177 |
|
|
178 |
< |
class LJ_FF : public ForceFields{ |
178 |
> |
class WATER : public ForceFields{ |
179 |
|
|
180 |
|
public: |
181 |
< |
LJ_FF(); |
182 |
< |
virtual ~LJ_FF(); |
164 |
< |
|
181 |
> |
WATER(); |
182 |
> |
virtual ~WATER(); |
183 |
|
|
184 |
|
void readParams(); |
185 |
|
void cleanMe( void ); |
168 |
– |
|
186 |
|
void initializeAtoms( int nAtoms, Atom** atomArray ); |
187 |
|
void initializeBonds( int nBonds, Bond** bondArray, |
188 |
|
bond_pair* the_bonds ); |
190 |
|
bend_set* the_bends ); |
191 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
192 |
|
torsion_set* the_torsions ); |
193 |
< |
private: |
193 |
> |
void initForceField( int ljMixRule ); |
194 |
|
|
195 |
+ |
private: |
196 |
+ |
|
197 |
|
void fastForward( char* stopText, char* searchOwner ); |
198 |
+ |
void sectionSearch( char* secHead, char* stopText, char* searchOwner ); |
199 |
|
|
200 |
|
}; |
201 |
|
|