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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 1136 by tim, Tue Apr 27 16:26:44 2004 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 2004 UTC

# Line 100 | Line 100 | void ForceFields::doForces( int calcPot, int calcStres
100    for(i=0; i<entry_plug->n_mol; i++ ){
101      // CalcForces in molecules takes care of mapping rigid body coordinates
102      // into atomic coordinates
103 <    entry_plug->molecules[i].calcForces();
103 >    entry_plug->molecules[i].calcForces();    
104    }
105  
106   #ifdef PROFILE
# Line 114 | Line 114 | void ForceFields::doForces( int calcPot, int calcStres
114    trq = config->getTrqArray();
115    A   = config->getAmatArray();
116    u_l = config->getUlArray();
117 <  rc = config->getRcArray();
117 >  rc  = config->getRcArray();
118    massRatio = config->getMassRatioArray();
119  
120    isError = 0;
# Line 130 | Line 130 | void ForceFields::doForces( int calcPot, int calcStres
130   #endif
131  
132    fortranForceLoop( pos,
133 +                    rc,
134                      A,
135                      u_l,
136                      frc,
137                      trq,
137 –                    rc,
138 –                    massRatio,
138                      entry_plug->tau,
139                      &(entry_plug->lrPot),
140                      &passedCalcPot,

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