81 |
|
double* u_l; |
82 |
|
double* rc; |
83 |
|
double* massRatio; |
84 |
+ |
double factor; |
85 |
|
SimState* config; |
86 |
|
|
87 |
|
Molecule* myMols; |
198 |
|
} |
199 |
|
|
200 |
|
|
201 |
+ |
if (entry_plug->useThermInt) { |
202 |
+ |
myStunts = entry_plug->integrableObjects; |
203 |
+ |
|
204 |
+ |
factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK); |
205 |
+ |
for (i=0; i < myStunts.size(); i++) { |
206 |
+ |
for (j=0; j< 3; j++) |
207 |
+ |
frc[3*i + j] *= factor; |
208 |
+ |
if (myStunts[i]->isDirectional()) { |
209 |
+ |
for (j=0; j< 3; j++) |
210 |
+ |
trq[3*i + j] *= factor; |
211 |
+ |
} |
212 |
+ |
} |
213 |
+ |
entry_plug->vRaw = entry_plug->lrPot; |
214 |
+ |
entry_plug->lrPot *= factor; |
215 |
+ |
entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(myStunts); |
216 |
+ |
entry_plug->vHarm = entry_plug->restraint->getVharm(); |
217 |
+ |
} |
218 |
+ |
|
219 |
|
#ifdef IS_MPI |
220 |
|
sprintf( checkPointMsg, |
221 |
|
"returned from the force calculation.\n" ); |
247 |
|
#endif // is_mpi |
248 |
|
|
249 |
|
} |
250 |
+ |
|
251 |
+ |
|
252 |
+ |
void ForceFields::initRestraints(){ |
253 |
+ |
|
254 |
+ |
// store the initial info. |
255 |
+ |
entry_plug->restraint->Store_Init_Info(); |
256 |
+ |
|
257 |
+ |
} |
258 |
+ |
|
259 |
+ |
void ForceFields::dumpzAngle(){ |
260 |
+ |
|
261 |
+ |
// store the initial info. |
262 |
+ |
entry_plug->restraint->Write_zAngle_File(); |
263 |
+ |
|
264 |
+ |
} |