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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 892 by chuckv, Mon Dec 22 21:27:04 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>
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 26 | Line 30 | void ForceFields::calcRcut( void ){
30  
31    //calc rCut and rList
32  
33 <  entry_plug->setRcut( 2.5 * bigSigma );  
33 >  entry_plug->setDefaultRcut( 2.5 * bigSigma );  
34      
35   }
36  
# Line 38 | Line 42 | void ForceFields::doForces( int calcPot, int calcStres
42    double* trq;
43    double* A;
44    double* u_l;;
41 –  DirectionalAtom* dAtom;
45    SimState* config;
46  
47    short int passedCalcPot = (short int)calcPot;
# Line 51 | 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 70 | Line 81 | void ForceFields::doForces( int calcPot, int calcStres
81      entry_plug->tau[i] = 0.0;
82    }
83  
84 +
85 + #ifdef PROFILE
86 +  startProfile(pro8);
87 + #endif
88 +
89    fortranForceLoop( pos,
90                      A,
91                      u_l,
# Line 81 | Line 97 | void ForceFields::doForces( int calcPot, int calcStres
97                      &passedCalcStress,
98                      &isError );
99  
100 + #ifdef PROFILE
101 +  endProfile(pro8);
102 + #endif
103 +
104 +
105    if( isError ){
106      sprintf( painCave.errMsg,
107               "Error returned from the fortran force calculation.\n" );

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