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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 781 by tim, Mon Sep 22 23:07:57 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->setRcut( 2.5 * bigSigma );  
29 >  entry_plug->setDefaultRcut( 2.5 * bigSigma );  
30      
31   }
32  
# Line 38 | 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;
# Line 70 | 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 81 | 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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