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root/group/trunk/OOPSE/libmdtools/ForceFields.cpp
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Comparing trunk/OOPSE/libmdtools/ForceFields.cpp (file contents):
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC vs.
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC

# Line 1 | Line 1
1 + #include <iostream>
2 +
3 + using namespace std;
4 +
5 +
6   #include <cstdlib>
7  
8   #ifdef IS_MPI
# Line 21 | Line 26 | void ForceFields::calcRcut( void ){
26  
27    //calc rCut and rList
28  
29 <  entry_plug->rCut = 2.5 * bigSigma;
25 <  if(entry_plug->rCut > (entry_plug->box_x / 2.0))
26 <    entry_plug->rCut = entry_plug->box_x / 2.0;
27 <  if(entry_plug->rCut > (entry_plug->box_y / 2.0))
28 <    entry_plug->rCut = entry_plug->box_y / 2.0;
29 <  if(entry_plug->rCut > (entry_plug->box_z / 2.0))
30 <    entry_plug->rCut = entry_plug->box_z / 2.0;
31 <  
32 <  entry_plug->rList = entry_plug->rCut + 1.0;
33 <  
29 >  entry_plug->setRcut( 2.5 * bigSigma );  
30   }
31  
32   void ForceFields::doForces( int calcPot, int calcStress ){
# Line 57 | Line 53 | void ForceFields::doForces( int calcPot, int calcStres
53      entry_plug->molecules[i].calcForces();
54    }
55  
56 +  
57 +  
58    frc = Atom::getFrcArray();
59    pos = Atom::getPosArray();
60    trq = Atom::getTrqArray();
61    A   = Atom::getAmatArray();
62    u_l = Atom::getUlArray();
63 <  
63 >
64    isError = 0;
65    entry_plug->lrPot = 0.0;
66  
# Line 93 | Line 91 | void ForceFields::doForces( int calcPot, int calcStres
91             "returned from the force calculation.\n" );
92    MPIcheckPoint();
93   #endif // is_mpi
94 +  
95  
96   }
97  

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