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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 443 by mmeineke, Wed Apr 2 22:19:03 2003 UTC vs.
Revision 479 by chuckv, Tue Apr 8 15:20:44 2003 UTC

# Line 2 | Line 2
2  
3   #ifdef IS_MPI
4   #include <mpi.h>
5 – #include <mpi++.h>
5   #endif // is_mpi
6  
7  
# Line 16 | Line 15 | void ForceFields::calcRcut( void ){
15  
16   #ifdef IS_MPI
17    double tempBig = bigSigma;
18 <  MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX );
18 >  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
19 >                 MPI_COMM_WORLD);
20   #endif  //is_mpi
21  
22    //calc rCut and rList
# 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 58 | Line 57 | void ForceFields::doForces( int calcPot, int calcStres
57    for(i=0; i<entry_plug->n_atoms; i++){
58      entry_plug->atoms[i]->zeroForces();
59  
60 <    if( entry_plug->atoms[i]->isDirectional() ){
61 <      dAtom = (DirectionalAtom *)entry_plug->atoms[i];
62 <      dAtom->getU(ut);
60 > //     if( entry_plug->atoms[i]->isDirectional() ){
61 > //       dAtom = (DirectionalAtom *)entry_plug->atoms[i];
62 > //       dAtom->getU(ut);
63      
64  
65 <      if(dAtom->getIndex()== 1){
66 <        std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1]
67 <                  << ", " << ut[2] << "\n";
68 <      }
69 <    }
65 > //       if(dAtom->getIndex()== 1){
66 > //      std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1]
67 > //                << ", " << ut[2] << "\n";
68 > //       }
69 > //     }
70      
71    }
72  
# 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;
86  
87 +  for (i=0; i<9; i++) {
88 +    entry_plug->tau[i] = 0.0;
89 +  }
90  
90 –  
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  
102 –
102    //  delete[] u_l;
103  
104    if( isError ){

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