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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC vs.
Revision 841 by mmeineke, Wed Oct 29 17:55:28 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  
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;;
40 –  DirectionalAtom* dAtom;
41    SimState* config;
42  
43    short int passedCalcPot = (short int)calcPot;
# Line 69 | Line 69 | void ForceFields::doForces( int calcPot, int calcStres
69      entry_plug->tau[i] = 0.0;
70    }
71  
72 +  std::cerr << "before\n"
73 +            << "  force[0] = " << frc[0] << "\n"
74 +            << "  pos[0]   = " << pos[0] << "\n"
75 +            << "  trq[0]   = " << trq[0] << "\n"
76 +            << "  A[0]     = " << A[0] << "\n"
77 +            << "  tau      = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n"
78 +            << "             " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n"
79 +            << "             " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n";
80 +
81    fortranForceLoop( pos,
82                      A,
83                      u_l,
# Line 80 | Line 89 | void ForceFields::doForces( int calcPot, int calcStres
89                      &passedCalcStress,
90                      &isError );
91  
92 +
93 +  std::cerr << "after\n"
94 +            << "  force[0] = " << frc[0] << "\n"
95 +            << "  pos[0]   = " << pos[0] << "\n"
96 +            << "  trq[0]   = " << trq[0] << "\n"
97 +            << "  A[0]     = " << A[0] << "\n"
98 +            << "  tau      = " << entry_plug->tau[0] << ", " << entry_plug->tau[1] << ", " << entry_plug->tau[2] << "\n"
99 +            << "             " << entry_plug->tau[3] << ", " << entry_plug->tau[4] << ", " << entry_plug->tau[5] << "\n"
100 +            << "             " << entry_plug->tau[6] << ", " << entry_plug->tau[7] << ", " << entry_plug->tau[8] << "\n\n";
101 +
102    if( isError ){
103      sprintf( painCave.errMsg,
104               "Error returned from the fortran force calculation.\n" );

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