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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 841 by mmeineke, Wed Oct 29 17:55:28 2003 UTC vs.
Revision 892 by chuckv, Mon Dec 22 21:27:04 2003 UTC

# Line 10 | Line 10 | using namespace std;
10   #endif // is_mpi
11  
12  
13 + #ifdef PROFILE
14 + #include "mdProfile.hpp"
15 + #endif
16 +
17   #include "simError.h"
18   #include "ForceFields.hpp"
19   #include "Atom.hpp"
# Line 50 | Line 54 | void ForceFields::doForces( int calcPot, int calcStres
54      entry_plug->atoms[i]->zeroForces();    
55    }
56  
57 + #ifdef PROFILE
58 +  startProfile(pro7);
59 + #endif
60 +  
61    for(i=0; i<entry_plug->n_mol; i++ ){
62      entry_plug->molecules[i].calcForces();
63    }
64  
65 + #ifdef PROFILE
66 +  endProfile( pro7 );
67 + #endif
68 +
69    config = entry_plug->getConfiguration();
70    
71    frc = config->getFrcArray();
# Line 69 | Line 81 | void ForceFields::doForces( int calcPot, int calcStres
81      entry_plug->tau[i] = 0.0;
82    }
83  
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";
84  
85 + #ifdef PROFILE
86 +  startProfile(pro8);
87 + #endif
88 +
89    fortranForceLoop( pos,
90                      A,
91                      u_l,
# Line 89 | Line 97 | void ForceFields::doForces( int calcPot, int calcStres
97                      &passedCalcStress,
98                      &isError );
99  
100 + #ifdef PROFILE
101 +  endProfile(pro8);
102 + #endif
103  
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";
104  
105    if( isError ){
106      sprintf( painCave.errMsg,

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