| 199 |
|
|
| 200 |
|
|
| 201 |
|
if (entry_plug->useThermInt) { |
| 202 |
– |
myStunts = entry_plug->integrableObjects; |
| 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 |
|
|
| 249 |
|
|
| 250 |
|
|
| 251 |
|
void ForceFields::initRestraints(){ |
| 252 |
< |
|
| 252 |
> |
int i; |
| 253 |
|
// store the initial info. |
| 254 |
< |
entry_plug->restraint->Store_Init_Info(); |
| 254 |
> |
// set the omega values to zero |
| 255 |
> |
for (i=0; i<entry_plug->integrableObjects.size(); i++) |
| 256 |
> |
entry_plug->integrableObjects[i]->setZangle( 0.0 ); |
| 257 |
|
|
| 258 |
+ |
entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects); |
| 259 |
+ |
|
| 260 |
|
} |
| 261 |
|
|
| 262 |
|
void ForceFields::dumpzAngle(){ |
| 263 |
|
|
| 264 |
|
// store the initial info. |
| 265 |
< |
entry_plug->restraint->Write_zAngle_File(); |
| 265 |
> |
entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects); |
| 266 |
|
|
| 267 |
|
} |
