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root/group/trunk/OOPSE-3.0/src/brains/ForceFields.cpp
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Comparing trunk/OOPSE-3.0/src/brains/ForceFields.cpp (file contents):
Revision 1492 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
Revision 1772 by chrisfen, Tue Nov 23 22:48:31 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 –
22   void ForceFields::calcRcut( void ){
23  
24   #ifdef IS_MPI
# 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 168 | Line 165 | void ForceFields::doForces( int calcPot, int calcStres
165    startProfile(pro8);
166   #endif
167  
168 <  fortranForceLoop( 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 );
182 <
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::initFortran(int ljMixPolicy, int use
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,
# Line 253 | Line 249 | void ForceFields::initRestraints(){
249   }
250  
251  
256 – void ForceFields::initRestraints(){
257 –  int i;
258 –  // store the initial info.
259 –  // set the omega values to zero
260 –  for (i=0; i<entry_plug->integrableObjects.size(); i++)
261 –    entry_plug->integrableObjects[i]->setZangle( 0.0 );
262 –
263 –  entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects);
264 –
265 – }
266 –
267 – void ForceFields::dumpzAngle(){
268 –
269 –  // store the initial info.
270 –  entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects);
271 –
272 – }

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