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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC vs.
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC

# Line 26 | Line 26 | void ForceFields::calcRcut( void ){
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;
36 <  
37 <  entry_plug->rList = entry_plug->rCut + 1.0;
38 <  
29 >  entry_plug->setRcut( 2.5 * bigSigma );  
30   }
31  
32   void ForceFields::doForces( int calcPot, int calcStress ){
# Line 62 | Line 53 | void ForceFields::doForces( int calcPot, int calcStres
53      entry_plug->molecules[i].calcForces();
54    }
55  
56 +  
57 +  
58    frc = Atom::getFrcArray();
59    pos = Atom::getPosArray();
60    trq = Atom::getTrqArray();
# Line 98 | Line 91 | void ForceFields::doForces( int calcPot, int calcStres
91             "returned from the force calculation.\n" );
92    MPIcheckPoint();
93   #endif // is_mpi
94 +  
95  
96   }
97  

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