249 |
|
} |
250 |
|
|
251 |
|
|
252 |
– |
void ForceFields::initRestraints(){ |
253 |
– |
int i; |
254 |
– |
// store the initial info. |
255 |
– |
// set the omega values to zero |
256 |
– |
for (i=0; i<entry_plug->integrableObjects.size(); i++) |
257 |
– |
entry_plug->integrableObjects[i]->setZangle( 0.0 ); |
258 |
– |
|
259 |
– |
entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects); |
260 |
– |
|
261 |
– |
} |
262 |
– |
|
263 |
– |
void ForceFields::dumpzAngle(){ |
264 |
– |
|
265 |
– |
// store the initial info. |
266 |
– |
entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects); |
267 |
– |
|
268 |
– |
} |