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root/group/trunk/OOPSE/libmdtools/Verlet.cpp
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Comparing trunk/OOPSE/libmdtools/Verlet.cpp (file contents):
Revision 466 by gezelter, Mon Apr 7 14:30:36 2003 UTC vs.
Revision 468 by gezelter, Mon Apr 7 16:56:38 2003 UTC

# Line 167 | Line 167 | void Verlet::integrate( void ){
167   void Verlet::integrate( void ){
168    
169    int i, j; /* loop counters */
170 <  int calcPot;
170 >  int calcPot, calcStress;
171  
172    double kE;
173  
# Line 204 | Line 204 | void Verlet::integrate( void ){
204    // the first time integrate is called, the forces need to be initialized
205  
206    
207 <  myFF->doForces(1,0);
207 >  myFF->doForces(1,1);
208    
209    if( entry_plug->setTemp ){
210      tStats->velocitize();
# Line 215 | Line 215 | void Verlet::integrate( void ){
215    e_out->writeStat( 0.0 );
216  
217    calcPot = 0;
218 +  calcStress = 0;
219  
220    if( c_is_constrained ){
221      for(i = 0; i < n_loops; i++){
# Line 256 | Line 257 | void Verlet::integrate( void ){
257  
258        // calculate the forces
259        
260 <      myFF->doForces(calcPot,0);
260 >      myFF->doForces(calcPot,calcStress);
261        
262        // finish the constrain move ( same as above. )
263  
# Line 298 | Line 299 | void Verlet::integrate( void ){
299          if( !(time % vel_n) ) tStats->velocitize();
300        }
301        if( !(time % sample_n) ) dump_out->writeDump( time * dt );
302 <      if( !((time+1) % status_n) ) calcPot = 1;
303 <      if( !(time % status_n) ){ e_out->writeStat( time * dt ); calcPot = 0; }
302 >      if( !((time+1) % status_n) ) {
303 >        calcPot = 1;
304 >        calcStress = 1;
305 >      }
306 >      if( !(time % status_n) ){
307 >        e_out->writeStat( time * dt );
308 >        calcPot = 0;
309 >        calcStress = 0;
310 >      }
311      }
312    }
313    else{
# Line 309 | Line 317 | void Verlet::integrate( void ){
317        
318        // calculate the forces
319        
320 <      myFF->doForces(calcPot,0);
320 >      myFF->doForces(calcPot,calcStress);
321              
322        // complete the verlet move
323        
# Line 321 | Line 329 | void Verlet::integrate( void ){
329          if( !(time % vel_n) ) tStats->velocitize();
330        }
331        if( !(time % sample_n) )  dump_out->writeDump( time * dt );
332 <      if( !((time+1) % status_n) ) calcPot = 1;
333 <      if( !(time % status_n) ){ e_out->writeStat( time * dt ); calcPot = 0; }
332 >      if( !((time+1) % status_n) ) {
333 >        calcPot = 1;
334 >        calcStress = 1;
335 >      }
336 >      if( !(time % status_n) ){
337 >        e_out->writeStat( time * dt );
338 >        calcPot = 0;
339 >        calcStress = 0;
340 >      }
341      }
342    }
343    

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