ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 572 by mmeineke, Wed Jul 2 21:26:55 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->rCut = 2.5 * bigSigma;
30 <  if(entry_plug->rCut > (entry_plug->boxLx / 2.0))
31 <    entry_plug->rCut = entry_plug->boxLx / 2.0;
32 <  if(entry_plug->rCut > (entry_plug->boxLy / 2.0))
33 <    entry_plug->rCut = entry_plug->boxLy / 2.0;
34 <  if(entry_plug->rCut > (entry_plug->boxLz / 2.0))
35 <    entry_plug->rCut = entry_plug->boxLz / 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 <  frc = Atom::getFrcArray();
58 <  pos = Atom::getPosArray();
59 <  trq = Atom::getTrqArray();
60 <  A   = Atom::getAmatArray();
61 <  u_l = Atom::getUlArray();
57 >  config = entry_plug->getConfiguration();
58 >  
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 75 | 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 86 | 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" );
# Line 98 | Line 111 | void ForceFields::doForces( int calcPot, int calcStres
111             "returned from the force calculation.\n" );
112    MPIcheckPoint();
113   #endif // is_mpi
114 +  
115  
116   }
117  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines