198 |
|
} |
199 |
|
|
200 |
|
|
201 |
< |
if (entry_plug->useThermInt) { |
202 |
< |
myStunts = entry_plug->integrableObjects; |
201 |
> |
if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { |
202 |
|
|
203 |
|
factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK); |
204 |
< |
for (i=0; i < myStunts.size(); i++) { |
204 |
> |
for (i=0; i < entry_plug->integrableObjects.size(); i++) { |
205 |
|
for (j=0; j< 3; j++) |
206 |
|
frc[3*i + j] *= factor; |
207 |
< |
if (myStunts[i]->isDirectional()) { |
207 |
> |
if (entry_plug->integrableObjects[i]->isDirectional()) { |
208 |
|
for (j=0; j< 3; j++) |
209 |
|
trq[3*i + j] *= factor; |
210 |
|
} |
211 |
|
} |
212 |
|
entry_plug->vRaw = entry_plug->lrPot; |
213 |
|
entry_plug->lrPot *= factor; |
214 |
< |
entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(myStunts); |
214 |
> |
entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects); |
215 |
|
entry_plug->vHarm = entry_plug->restraint->getVharm(); |
216 |
+ |
} |
217 |
+ |
|
218 |
+ |
if (entry_plug->useLiquidThermInt) { |
219 |
+ |
|
220 |
+ |
factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK); |
221 |
+ |
for (i=0; i < entry_plug->integrableObjects.size(); i++) { |
222 |
+ |
for (j=0; j< 3; j++) |
223 |
+ |
frc[3*i + j] *= factor; |
224 |
+ |
if (entry_plug->integrableObjects[i]->isDirectional()) { |
225 |
+ |
for (j=0; j< 3; j++) |
226 |
+ |
trq[3*i + j] *= factor; |
227 |
+ |
} |
228 |
+ |
} |
229 |
+ |
entry_plug->vRaw = entry_plug->lrPot; |
230 |
+ |
entry_plug->lrPot *= factor; |
231 |
|
} |
232 |
|
|
233 |
|
#ifdef IS_MPI |
264 |
|
|
265 |
|
|
266 |
|
void ForceFields::initRestraints(){ |
267 |
< |
|
267 |
> |
int i; |
268 |
|
// store the initial info. |
269 |
< |
entry_plug->restraint->Store_Init_Info(); |
269 |
> |
// set the omega values to zero |
270 |
> |
for (i=0; i<entry_plug->integrableObjects.size(); i++) |
271 |
> |
entry_plug->integrableObjects[i]->setZangle( 0.0 ); |
272 |
|
|
273 |
+ |
entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects); |
274 |
+ |
|
275 |
|
} |
276 |
|
|
277 |
|
void ForceFields::dumpzAngle(){ |
278 |
|
|
279 |
|
// store the initial info. |
280 |
< |
entry_plug->restraint->Write_zAngle_File(); |
280 |
> |
entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects); |
281 |
|
|
282 |
|
} |