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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 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
# 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 62 | Line 67 | void ForceFields::doForces( int calcPot, int calcStres
67    trq = Atom::getTrqArray();
68    A   = Atom::getAmatArray();
69    u_l = Atom::getUlArray();
70 <  
70 >
71    isError = 0;
72    entry_plug->lrPot = 0.0;
73  

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