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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 420 by mmeineke, Thu Mar 27 17:32:03 2003 UTC vs.
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC

# Line 42 | Line 42 | void ForceFields::doForces( int calcPot, int calcStres
42    double* A;
43    double* u_l;
44  
45 +
46    short int passedCalcPot = (short int)calcPot;
47    short int passedCalcStress = (short int)calcStress;
48  
# Line 52 | Line 53 | void ForceFields::doForces( int calcPot, int calcStres
53      entry_plug->atoms[i]->zeroForces();
54    }
55  
56 <  for(i=0; i<entry_plug->n_SRI; i++ ){
57 <    entry_plug->sr_interactions[i]->calc_forces();
56 >  for(i=0; i<entry_plug->n_mol; i++ ){
57 >    entry_plug->molecules[i]->calc_forces();
58    }
59  
60    frc = Atom::getFrcArray();
# Line 61 | Line 62 | void ForceFields::doForces( int calcPot, int calcStres
62    trq = Atom::getTrqArray();
63    A   = Atom::getAmatArray();
64    u_l = Atom::getUlArray();
64 –
65    tau = entry_plug->tau;
66 <    
66 >
67 >  
68    isError = 0;
69    entry_plug->lrPot = 0.0;
70  

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