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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 438 by chuckv, Mon Mar 31 21:50:59 2003 UTC

# Line 2 | Line 2
2  
3   #ifdef IS_MPI
4   #include <mpi.h>
5 + #include <mpi++.h>
6   #endif // is_mpi
7  
8  
# Line 20 | Line 21 | void ForceFields::calcRcut( void ){
21  
22    //calc rCut and rList
23  
24 <  entry_plug->rCut = 2.5 bigSigma;
24 >  entry_plug->rCut = 2.5 * bigSigma;
25    if(entry_plug->rCut > (entry_plug->box_x / 2.0))
26      entry_plug->rCut = entry_plug->box_x / 2.0;
27    if(entry_plug->rCut > (entry_plug->box_y / 2.0))
# 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].calcForces();
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  
71 +
72    
73    fortranForceLoop( pos,
74                      A,
# Line 80 | Line 82 | void ForceFields::doForces( int calcPot, int calcStres
82                      &isError );
83  
84  
85 +
86 +
87    if( isError ){
88      sprintf( painCave.errMsg,
89               "Error returned from the fortran force calculation.\n" );

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