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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing:
branches/mmeineke/OOPSE/libmdtools/ForceFields.cpp (file contents), Revision 377 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
trunk/OOPSE/libmdtools/ForceFields.cpp (file contents), Revision 420 by mmeineke, Thu Mar 27 17:32:03 2003 UTC

# Line 11 | Line 11 | void ForceFields::doForces( int calcPot, int calcStres
11   #include "fortranWrappers.hpp"
12  
13  
14 + 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 );
19 + #endif  //is_mpi
20 +
21 +  //calc rCut and rList
22 +
23 +  entry_plug->rCut = 2.5 bigSigma;
24 +  if(entry_plug->rCut > (entry_plug->box_x / 2.0))
25 +    entry_plug->rCut = entry_plug->box_x / 2.0;
26 +  if(entry_plug->rCut > (entry_plug->box_y / 2.0))
27 +    entry_plug->rCut = entry_plug->box_y / 2.0;
28 +  if(entry_plug->rCut > (entry_plug->box_z / 2.0))
29 +    entry_plug->rCut = entry_plug->box_z / 2.0;
30 +  
31 +  entry_plug->rList = entry_plug->rCut + 1.0;
32 +  
33 + }
34 +
35   void ForceFields::doForces( int calcPot, int calcStress ){
36  
37    int i, isError;
# Line 31 | Line 52 | void ForceFields::doForces( int calcPot, int calcStres
52      entry_plug->atoms[i]->zeroForces();
53    }
54  
55 +  for(i=0; i<entry_plug->n_SRI; i++ ){
56 +    entry_plug->sr_interactions[i]->calc_forces();
57 +  }
58 +
59    frc = Atom::getFrcArray();
60    pos = Atom::getPosArray();
61    trq = Atom::getTrqArray();
# Line 41 | Line 66 | void ForceFields::doForces( int calcPot, int calcStres
66      
67    isError = 0;
68    entry_plug->lrPot = 0.0;
69 +
70 +  
71    fortranForceLoop( pos,
72                      A,
73                      u_l,

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