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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC vs.
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC

# Line 1 | Line 1
1 + #include <iostream>
2 +
3 + using namespace std;
4 +
5 +
6   #include <cstdlib>
7  
8   #ifdef IS_MPI
# Line 22 | Line 27 | void ForceFields::calcRcut( void ){
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 57 | Line 62 | void ForceFields::doForces( int calcPot, int calcStres
62      entry_plug->molecules[i].calcForces();
63    }
64  
65 +  
66 +  
67    frc = Atom::getFrcArray();
68    pos = Atom::getPosArray();
69    trq = Atom::getTrqArray();
70    A   = Atom::getAmatArray();
71    u_l = Atom::getUlArray();
72 <  
72 >
73    isError = 0;
74    entry_plug->lrPot = 0.0;
75  
# Line 93 | Line 100 | void ForceFields::doForces( int calcPot, int calcStres
100             "returned from the force calculation.\n" );
101    MPIcheckPoint();
102   #endif // is_mpi
103 +  
104  
105   }
106  

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