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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs.
Revision 781 by tim, Mon Sep 22 23:07:57 2003 UTC

# Line 27 | Line 27 | void ForceFields::calcRcut( void ){
27    //calc rCut and rList
28  
29    entry_plug->setRcut( 2.5 * bigSigma );  
30 +    
31   }
32  
33   void ForceFields::doForces( int calcPot, int calcStress ){
# Line 38 | Line 39 | void ForceFields::doForces( int calcPot, int calcStres
39    double* A;
40    double* u_l;;
41    DirectionalAtom* dAtom;
42 +  SimState* config;
43  
44    short int passedCalcPot = (short int)calcPot;
45    short int passedCalcStress = (short int)calcStress;
# Line 53 | Line 55 | void ForceFields::doForces( int calcPot, int calcStres
55      entry_plug->molecules[i].calcForces();
56    }
57  
58 +  config = entry_plug->getConfiguration();
59    
60 <  
61 <  frc = Atom::getFrcArray();
62 <  pos = Atom::getPosArray();
63 <  trq = Atom::getTrqArray();
64 <  A   = Atom::getAmatArray();
62 <  u_l = Atom::getUlArray();
60 >  frc = config->getFrcArray();
61 >  pos = config->getPosArray();
62 >  trq = config->getTrqArray();
63 >  A   = config->getAmatArray();
64 >  u_l = config->getUlArray();
65  
66    isError = 0;
67    entry_plug->lrPot = 0.0;

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