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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 478 by mmeineke, Mon Apr 7 21:16:35 2003 UTC vs.
Revision 479 by chuckv, Tue Apr 8 15:20:44 2003 UTC

# Line 39 | Line 39 | void ForceFields::doForces( int calcPot, int calcStres
39    double* frc;
40    double* pos;
41    double* trq;
42 –  double* tau;
42    double* A;
43    double* u_l;;
44    DirectionalAtom* dAtom;
# Line 80 | Line 79 | void ForceFields::doForces( int calcPot, int calcStres
79    trq = Atom::getTrqArray();
80    A   = Atom::getAmatArray();
81    u_l = Atom::getUlArray();
83 –  tau = entry_plug->tau;
82  
83    
84    isError = 0;
85    entry_plug->lrPot = 0.0;
88 –  tau[0] = 0.0;
89 –  tau[1] = 0.0;
90 –  tau[2] = 0.0;
91 –  
86  
87 +  for (i=0; i<9; i++) {
88 +    entry_plug->tau[i] = 0.0;
89 +  }
90  
94 –  
91    fortranForceLoop( pos,
92                      A,
93                      u_l,
94                      frc,
95                      trq,
96 <                    tau,
96 >                    entry_plug->tau,
97                      &(entry_plug->lrPot),
98                      &passedCalcPot,
99                      &passedCalcStress,
100                      &isError );
101  
106 –
102    //  delete[] u_l;
103  
104    if( isError ){

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