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root/group/trunk/mdtools/md_code/Verlet.cpp
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Comparing:
branches/mmeineke/mdtools/md_code/Verlet.cpp (file contents), Revision 10 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
trunk/mdtools/md_code/Verlet.cpp (file contents), Revision 117 by mmeineke, Tue Sep 24 22:10:55 2002 UTC

# Line 224 | Line 224 | void Verlet::integrate( void ){
224    double *Fy = new double[c_natoms];
225    double *Fz = new double[c_natoms];
226    
227 +  int time;
228 +
229    double dt = entry_plug->dt;
230    double runTime = entry_plug->run_time;
231    double sampleTime = entry_plug->sampleTime;
# Line 257 | Line 259 | void Verlet::integrate( void ){
259      tStats->velocitize();
260    }
261    
262 +  dump_out->writeDump( 0.0 );
263 +  e_out->writeStat( 0.0 );
264 +
265    if( c_is_constrained ){
266      for(i = 0; i < n_loops; i++){
267        
# Line 340 | Line 345 | void Verlet::integrate( void ){
345          c_atoms[j]->set_vy(Vy[j]);
346          c_atoms[j]->set_vz(Vz[j]);
347        }
348 +      
349 +      time = i + 1;
350        
351        if( entry_plug->setTemp ){
352 <        if( !(i % vel_n) ) tStats->velocitize();
352 >        if( !(time % vel_n) ) tStats->velocitize();
353        }
354 <      if( !(i % sample_n) ) dump_out->writeDump( i * dt );
355 <      if( !(i % status_n) ) e_out->writeStat( i * dt );
349 <
354 >      if( !(time % sample_n) ) dump_out->writeDump( time * dt );
355 >      if( !(time % status_n) ) e_out->writeStat( time * dt );
356      }
357    }
358    else{
# Line 370 | Line 376 | void Verlet::integrate( void ){
376        
377        move_b( dt );
378  
379 +      time = i + 1;
380 +      
381        if( entry_plug->setTemp ){
382 <        if( !(i % vel_n) ) tStats->velocitize();
382 >        if( !(time % vel_n) ) tStats->velocitize();
383        }
384 <      if( !(i % sample_n) ) dump_out->writeDump( i * dt );
385 <      if( !(i % status_n) ) e_out->writeStat( i * dt );
384 >      if( !(time % sample_n) ) dump_out->writeDump( time * dt );
385 >      if( !(time % status_n) ) e_out->writeStat( time * dt );
386      }
387    }
388    
# Line 427 | Line 435 | void Verlet::move_b( double dt ){
435    const double e_convert = 4.184e-4; // converts kcal/mol -> amu*A^2/fs^2
436    
437    double vx, vy, vz;
430 –  double v_sqr;
438    int mb;
439    double h_dt = 0.5 * dt;
440    

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