ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 1167 by tim, Wed May 12 16:38:45 2004 UTC vs.
Revision 1258 by chrisfen, Thu Jun 10 17:09:16 2004 UTC

# Line 81 | Line 81 | void ForceFields::doForces( int calcPot, int calcStres
81    double* u_l;
82    double* rc;
83    double* massRatio;
84 +  double factor;
85    SimState* config;
86  
87    Molecule* myMols;
# Line 190 | Line 191 | void ForceFields::doForces( int calcPot, int calcStres
191               "Error returned from the fortran force calculation.\n" );
192      painCave.isFatal = 1;
193      simError();
194 +  }
195 +
196 +  if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
197 +    
198 +    factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
199 +    for (i=0; i < entry_plug->n_atoms; i++) {
200 +      for (j=0; j< 3; j++)
201 +        frc[3*i + j] *= factor;
202 +      if (entry_plug->atoms[i]->isDirectional()) {
203 +        for (j=0; j< 3; j++)
204 +          trq[3*i + j] *= factor;
205 +      }
206 +    }
207 +    entry_plug->vRaw = entry_plug->lrPot;
208 +    entry_plug->lrPot *= factor;
209 +    entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects);
210 +    entry_plug->vHarm = entry_plug->restraint->getVharm();
211 +  }
212 +  
213 +  if (entry_plug->useLiquidThermInt) {
214 +    
215 +    factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
216 +    for (i=0; i < entry_plug->n_atoms; i++) {
217 +      for (j=0; j< 3; j++)
218 +        frc[3*i + j] *= factor;
219 +      if (entry_plug->atoms[i]->isDirectional()) {
220 +        for (j=0; j< 3; j++)
221 +          trq[3*i + j] *= factor;
222 +      }
223 +    }
224 +    entry_plug->vRaw = entry_plug->lrPot;
225 +    entry_plug->lrPot *= factor;
226    }
227  
228    for(i=0; i<entry_plug->n_mol; i++ ){
# Line 228 | Line 261 | void ForceFields::initFortran(int ljMixPolicy, int use
261   #endif // is_mpi
262    
263   }
264 +
265 +
266 + void ForceFields::initRestraints(){
267 +  int i;
268 +  // store the initial 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(entry_plug->integrableObjects);
281 +
282 + }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines