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root/OpenMD/trunk/src/brains/ForceFields.cpp
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Comparing trunk/src/brains/ForceFields.cpp (file contents):
Revision 124 by chuckv, Wed Oct 20 20:46:20 2004 UTC vs.
Revision 204 by gezelter, Thu Nov 4 16:20:55 2004 UTC

# Line 17 | Line 17 | using namespace std;
17   #include "utils/simError.h"
18   #include "UseTheForce/ForceFields.hpp"
19   #include "primitives/Atom.hpp"
20 – //#include "UseTheForce/fortranWrappers.hpp"
20   #include "UseTheForce/doForces_interface.h"
21  
22   void ForceFields::calcRcut( void ){
# Line 153 | Line 152 | void ForceFields::doForces( int calcPot, int calcStres
152      // center of mass of the group is the same as position of the atom  if cutoff group does not exist
153      rc = pos;
154    }
156 –  
155  
158 –
156    isError = 0;
157    entry_plug->lrPot = 0.0;
158  
# Line 167 | Line 164 | void ForceFields::doForces( int calcPot, int calcStres
164   #ifdef PROFILE
165    startProfile(pro8);
166   #endif
170 –
171 –  fortranForceLoop( pos,
172 –                    rc,
173 –                    A,
174 –                    u_l,
175 –                    frc,
176 –                    trq,
177 –                    entry_plug->tau,
178 –                    &(entry_plug->lrPot),
179 –                    &passedCalcPot,
180 –                    &passedCalcStress,
181 –                    &isError );
167  
168 +  doForceLoop( pos,
169 +               rc,
170 +               A,
171 +               u_l,
172 +               frc,
173 +               trq,
174 +               entry_plug->tau,
175 +               &(entry_plug->lrPot),
176 +               &passedCalcPot,
177 +               &passedCalcStress,
178 +               &isError );
179  
180   #ifdef PROFILE
181    endProfile(pro8);
# Line 230 | Line 226 | void ForceFields::doForces( int calcPot, int calcStres
226   }
227  
228  
229 < void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){
229 > void ForceFields::initFortran(int useReactionField ){
230    
231    int isError;
232    
233    isError = 0;
234 <  initFortranFF( &ljMixPolicy, &useReactionField, &isError );
234 >  initFortranFF(&useReactionField, &isError );
235    
236    if(isError){
237      sprintf( painCave.errMsg,

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