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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 621 by gezelter, Wed Jul 16 02:11:02 2003 UTC vs.
Revision 843 by mmeineke, Wed Oct 29 20:41:39 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 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->boxL[0] / 2.0))
31 <    entry_plug->rCut = entry_plug->boxL[0] / 2.0;
32 <  if(entry_plug->rCut > (entry_plug->boxL[1] / 2.0))
33 <    entry_plug->rCut = entry_plug->boxL[1] / 2.0;
34 <  if(entry_plug->rCut > (entry_plug->boxL[2] / 2.0))
35 <    entry_plug->rCut = entry_plug->boxL[2] / 2.0;
36 <  
37 <  entry_plug->rList = entry_plug->rCut + 1.0;
38 <  
29 >  entry_plug->setDefaultRcut( 2.5 * bigSigma );  
30 >    
31   }
32  
33   void ForceFields::doForces( int calcPot, int calcStress ){
# Line 46 | 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 62 | 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();
71 <  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;
# Line 77 | Line 69 | void ForceFields::doForces( int calcPot, int calcStres
69      entry_plug->tau[i] = 0.0;
70    }
71  
72 +
73    fortranForceLoop( pos,
74                      A,
75                      u_l,
# Line 88 | Line 81 | void ForceFields::doForces( int calcPot, int calcStres
81                      &passedCalcStress,
82                      &isError );
83  
84 +
85 +
86    if( isError ){
87      sprintf( painCave.errMsg,
88               "Error returned from the fortran force calculation.\n" );

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