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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1187 by chrisfen, Sat May 22 18:16:18 2004 UTC

# Line 73 | Line 73 | void ForceFields::doForces( int calcPot, int calcStres
73  
74   void ForceFields::doForces( int calcPot, int calcStress ){
75  
76 <  int i, isError;
76 >  int i, j, isError;
77    double* frc;
78    double* pos;
79    double* trq;
80    double* A;
81 <  double* u_l;;
81 >  double* u_l;
82 >  double* rc;
83 >  double* massRatio;
84 >  double factor;
85    SimState* config;
86  
87 +  Molecule* myMols;
88 +  Atom** myAtoms;
89 +  int numAtom;
90 +  int curIndex;
91 +  double mtot;
92 +  int numMol;
93 +  int numCutoffGroups;
94 +  CutoffGroup* myCutoffGroup;
95 +  vector<CutoffGroup*>::iterator iterCutoff;
96 +  double com[3];
97 +  vector<double> rcGroup;
98 +  
99    short int passedCalcPot = (short int)calcPot;
100    short int passedCalcStress = (short int)calcStress;
101  
# Line 98 | Line 113 | void ForceFields::doForces( int calcPot, int calcStres
113    for(i=0; i<entry_plug->n_mol; i++ ){
114      // CalcForces in molecules takes care of mapping rigid body coordinates
115      // into atomic coordinates
116 <    entry_plug->molecules[i].calcForces();
116 >    entry_plug->molecules[i].calcForces();    
117    }
118  
119   #ifdef PROFILE
# Line 113 | Line 128 | void ForceFields::doForces( int calcPot, int calcStres
128    A   = config->getAmatArray();
129    u_l = config->getUlArray();
130  
131 +  if(entry_plug->haveCutoffGroups){
132 +    myMols = entry_plug->molecules;
133 +    numMol = entry_plug->n_mol;
134 +    for(int i  = 0; i < numMol; i++){
135 +        
136 +      numCutoffGroups = myMols[i].getNCutoffGroups();
137 +      for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff); myCutoffGroup != NULL;
138 +                                                    myCutoffGroup =myMols[i].nextCutoffGroup(iterCutoff)){
139 +        //get center of mass of the cutoff group
140 +        myCutoffGroup->getCOM(com);
141 +
142 +        rcGroup.push_back(com[0]);
143 +        rcGroup.push_back(com[1]);
144 +        rcGroup.push_back(com[2]);
145 +        
146 +      }// end for(myCutoffGroup)
147 +      
148 +    }//end for(int i = 0)
149 +
150 +    rc = &rcGroup[0];
151 +  }
152 +  else{
153 +    // center of mass of the group is the same as position of the atom  if cutoff group does not exist
154 +    rc = pos;
155 +  }
156 +  
157 +
158 +
159    isError = 0;
160    entry_plug->lrPot = 0.0;
161  
# Line 126 | Line 169 | void ForceFields::doForces( int calcPot, int calcStres
169   #endif
170  
171    fortranForceLoop( pos,
172 +                    rc,
173                      A,
174                      u_l,
175                      frc,
# Line 136 | Line 180 | void ForceFields::doForces( int calcPot, int calcStres
180                      &passedCalcStress,
181                      &isError );
182  
183 +
184   #ifdef PROFILE
185    endProfile(pro8);
186   #endif
# Line 153 | Line 198 | void ForceFields::doForces( int calcPot, int calcStres
198    }
199  
200  
201 +  if (entry_plug->useThermInt) {
202 +
203 +    factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
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 (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(entry_plug->integrableObjects);
215 +    entry_plug->vHarm = entry_plug->restraint->getVharm();
216 +  }
217 +
218   #ifdef IS_MPI
219    sprintf( checkPointMsg,
220             "returned from the force calculation.\n" );
# Line 184 | Line 246 | void ForceFields::initFortran(int ljMixPolicy, int use
246   #endif // is_mpi
247    
248   }
249 +
250 +
251 + void ForceFields::initRestraints(){
252 +  int i;
253 +  // store the initial 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(entry_plug->integrableObjects);
266 +
267 + }

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