104 |
|
void initializeBonds( bond_pair* the_bonds ); |
105 |
|
void initializeBends( bend_set* the_bends ); |
106 |
|
void initializeTorsions( torsion_set* the_torsions ); |
107 |
< |
void doForces( int ) {} |
107 |
> |
void doForces( int ); |
108 |
> |
|
109 |
> |
void setTPEfortran( void (*fortranSub)( double* positionArray, |
110 |
> |
double* forceArray, |
111 |
> |
double* potentialEnergy, |
112 |
> |
double* tau, |
113 |
> |
short int* doPotentialCalc, |
114 |
> |
int* isError ) ){ |
115 |
> |
doTPEfortran = fortranSub; |
116 |
> |
} |
117 |
> |
|
118 |
> |
private: |
119 |
> |
|
120 |
> |
void fastForward( char* stopText, char* searchOwner ); |
121 |
> |
|
122 |
> |
// set our sister fortran module's function to be our own. |
123 |
> |
void wrapMe( void ); |
124 |
> |
void (*doTPEfortran)( double* positionArray, |
125 |
> |
double* forceArray, |
126 |
> |
double* potentialEnergy, |
127 |
> |
double* tau, |
128 |
> |
short int* doPotentialCalc, |
129 |
> |
int* isError ); |
130 |
> |
void initFortran( void ); |
131 |
> |
|
132 |
|
}; |
133 |
|
|
134 |
|
class LJ_FF : public ForceFields{ |
144 |
|
void setLJfortran( void (*fortranSub)( double* positionArray, |
145 |
|
double* forceArray, |
146 |
|
double* potentialEnergy, |
147 |
< |
short int* doPotentialCalc ) ){ |
147 |
> |
double* tau, |
148 |
> |
short int* doPotentialCalc, |
149 |
> |
int* isError ) ){ |
150 |
|
doLJfortran = fortranSub; |
151 |
|
} |
152 |
|
void doForces( int ); |
160 |
|
void (*doLJfortran)( double* positionArray, |
161 |
|
double* forceArray, |
162 |
|
double* potentialEnergy, |
163 |
< |
short int* doPotentialCalc ); |
163 |
> |
double* tau, |
164 |
> |
short int* doPotentialCalc, |
165 |
> |
int* isError ); |
166 |
|
void initFortran( void ); |
167 |
|
}; |
168 |
|
|
169 |
< |
class LJ_FF : public ForceFields{ |
169 |
> |
// class SSD_FF : public ForceFields{ |
170 |
|
|
171 |
< |
public: |
172 |
< |
SSD_FF(); |
173 |
< |
virtual ~SSD_FF(); |
171 |
> |
// public: |
172 |
> |
// SSD_FF(); |
173 |
> |
// virtual ~SSD_FF(); |
174 |
|
|
175 |
< |
void initializeAtoms( void ); |
176 |
< |
void initializeBonds( bond_pair* the_bonds ); |
177 |
< |
void initializeBends( bend_set* the_bends ); |
178 |
< |
void initializeTorsions( torsion_set* the_torsions ); |
179 |
< |
void setSSDfortran( void (*fortranSub)( double* positionArray, |
180 |
< |
double* forceArray, |
181 |
< |
double* potentialEnergy, |
182 |
< |
short int* doPotentialCalc ) ){ |
183 |
< |
doSSDfortran = fortranSub; |
184 |
< |
} |
185 |
< |
void doForces( int ); |
175 |
> |
// void initializeAtoms( void ); |
176 |
> |
// void initializeBonds( bond_pair* the_bonds ); |
177 |
> |
// void initializeBends( bend_set* the_bends ); |
178 |
> |
// void initializeTorsions( torsion_set* the_torsions ); |
179 |
> |
// void setSSDfortran( void (*fortranSub)( double* positionArray, |
180 |
> |
// double* forceArray, |
181 |
> |
// double* potentialEnergy, |
182 |
> |
// short int* doPotentialCalc ) ){ |
183 |
> |
// doSSDfortran = fortranSub; |
184 |
> |
// } |
185 |
> |
// void doForces( int ); |
186 |
|
|
187 |
< |
private: |
187 |
> |
// private: |
188 |
|
|
189 |
< |
void fastForward( char* stopText, char* searchOwner ); |
189 |
> |
// void fastForward( char* stopText, char* searchOwner ); |
190 |
|
|
191 |
< |
// set our sister fortran module's function to be our own. |
192 |
< |
void wrapMe( void ); |
193 |
< |
void (*doSSDfortran)( double* positionArray, |
194 |
< |
double* forceArray, |
195 |
< |
double* potentialEnergy, |
196 |
< |
short int* doPotentialCalc ); |
197 |
< |
void initFortran( void ); |
198 |
< |
}; |
191 |
> |
// // set our sister fortran module's function to be our own. |
192 |
> |
// void wrapMe( void ); |
193 |
> |
// void (*doSSDfortran)( double* positionArray, |
194 |
> |
// double* forceArray, |
195 |
> |
// double* potentialEnergy, |
196 |
> |
// short int* doPotentialCalc ); |
197 |
> |
// void initFortran( void ); |
198 |
> |
// }; |
199 |
|
|
200 |
|
#endif |