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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 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 3 | Line 3 | using namespace std;
3   using namespace std;
4  
5  
6 < #include <cstdlib>
6 > #include <stdlib.h>
7  
8   #ifdef IS_MPI
9   #include <mpi.h>
# 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 37 | Line 38 | void ForceFields::doForces( int calcPot, int calcStres
38    double* trq;
39    double* A;
40    double* u_l;;
41 <  DirectionalAtom* dAtom;
41 >  SimState* config;
42  
43    short int passedCalcPot = (short int)calcPot;
44    short int passedCalcStress = (short int)calcStress;
# Line 53 | Line 54 | void ForceFields::doForces( int calcPot, int calcStres
54      entry_plug->molecules[i].calcForces();
55    }
56  
57 +  config = entry_plug->getConfiguration();
58    
59 <  
60 <  frc = Atom::getFrcArray();
61 <  pos = Atom::getPosArray();
62 <  trq = Atom::getTrqArray();
63 <  A   = Atom::getAmatArray();
62 <  u_l = Atom::getUlArray();
59 >  frc = config->getFrcArray();
60 >  pos = config->getPosArray();
61 >  trq = config->getTrqArray();
62 >  A   = config->getAmatArray();
63 >  u_l = config->getUlArray();
64  
65    isError = 0;
66    entry_plug->lrPot = 0.0;

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