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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 1150 by gezelter, Fri May 7 21:35:05 2004 UTC

# Line 78 | Line 78 | void ForceFields::doForces( int calcPot, int calcStres
78    double* pos;
79    double* trq;
80    double* A;
81 <  double* u_l;;
81 >  double* u_l;
82 >  double* rc;
83 >  double* massRatio;
84    SimState* config;
85  
86    short int passedCalcPot = (short int)calcPot;
# Line 98 | 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 112 | 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();
118 +  massRatio = config->getMassRatioArray();
119  
120    isError = 0;
121    entry_plug->lrPot = 0.0;
# Line 126 | Line 130 | void ForceFields::doForces( int calcPot, int calcStres
130   #endif
131  
132    fortranForceLoop( pos,
133 +                    rc,
134                      A,
135                      u_l,
136                      frc,
# Line 136 | Line 141 | void ForceFields::doForces( int calcPot, int calcStres
141                      &passedCalcStress,
142                      &isError );
143  
144 +
145   #ifdef PROFILE
146    endProfile(pro8);
147   #endif

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