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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 438 by chuckv, Mon Mar 31 21:50:59 2003 UTC vs.
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC

# Line 1 | Line 1
1 + #include <iostream>
2 +
3 + using namespace std;
4 +
5 +
6   #include <cstdlib>
7  
8   #ifdef IS_MPI
9   #include <mpi.h>
5 – #include <mpi++.h>
10   #endif // is_mpi
11  
12  
# Line 16 | Line 20 | void ForceFields::calcRcut( void ){
20  
21   #ifdef IS_MPI
22    double tempBig = bigSigma;
23 <  MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX );
23 >  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
24 >                 MPI_COMM_WORLD);
25   #endif  //is_mpi
26  
27    //calc rCut and rList
28  
29    entry_plug->rCut = 2.5 * bigSigma;
30 <  if(entry_plug->rCut > (entry_plug->box_x / 2.0))
31 <    entry_plug->rCut = entry_plug->box_x / 2.0;
32 <  if(entry_plug->rCut > (entry_plug->box_y / 2.0))
33 <    entry_plug->rCut = entry_plug->box_y / 2.0;
34 <  if(entry_plug->rCut > (entry_plug->box_z / 2.0))
35 <    entry_plug->rCut = entry_plug->box_z / 2.0;
30 >  if(entry_plug->rCut > (entry_plug->boxLx / 2.0))
31 >    entry_plug->rCut = entry_plug->boxLx / 2.0;
32 >  if(entry_plug->rCut > (entry_plug->boxLy / 2.0))
33 >    entry_plug->rCut = entry_plug->boxLy / 2.0;
34 >  if(entry_plug->rCut > (entry_plug->boxLz / 2.0))
35 >    entry_plug->rCut = entry_plug->boxLz / 2.0;
36    
37    entry_plug->rList = entry_plug->rCut + 1.0;
38    
# Line 39 | Line 44 | void ForceFields::doForces( int calcPot, int calcStres
44    double* frc;
45    double* pos;
46    double* trq;
42 –  double* tau;
47    double* A;
48 <  double* u_l;
48 >  double* u_l;;
49 >  DirectionalAtom* dAtom;
50  
51    short int passedCalcPot = (short int)calcPot;
52    short int passedCalcStress = (short int)calcStress;
53  
54 <  // forces are zeroed here, before any are acumulated.
54 >  // forces are zeroed here, before any are accumulated.
55    // NOTE: do not rezero the forces in Fortran.
56  
57    for(i=0; i<entry_plug->n_atoms; i++){
58 <    entry_plug->atoms[i]->zeroForces();
58 >    entry_plug->atoms[i]->zeroForces();    
59    }
60  
61    for(i=0; i<entry_plug->n_mol; i++ ){
# Line 62 | Line 67 | void ForceFields::doForces( int calcPot, int calcStres
67    trq = Atom::getTrqArray();
68    A   = Atom::getAmatArray();
69    u_l = Atom::getUlArray();
65 –  tau = entry_plug->tau;
70  
67 –  
71    isError = 0;
72    entry_plug->lrPot = 0.0;
73  
74 +  for (i=0; i<9; i++) {
75 +    entry_plug->tau[i] = 0.0;
76 +  }
77  
72 –  
78    fortranForceLoop( pos,
79                      A,
80                      u_l,
81                      frc,
82                      trq,
83 <                    tau,
83 >                    entry_plug->tau,
84                      &(entry_plug->lrPot),
85                      &passedCalcPot,
86                      &passedCalcStress,
87                      &isError );
88  
84 –
85 –
86 –
89    if( isError ){
90      sprintf( painCave.errMsg,
91               "Error returned from the fortran force calculation.\n" );

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