ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Verlet.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/Verlet.cpp (file contents):
Revision 471 by gezelter, Mon Apr 7 20:51:59 2003 UTC vs.
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC

# Line 215 | Line 215 | void Verlet::integrate( void ){
215    e_out->writeStat( 0.0 );
216  
217    calcPot = 0;
218 <  calcStress = 0;
218 >
219 >  if (!strcasecmp( entry_plug->ensemble, "NPT")) {
220 >    calcStress = 1;
221 >  } else {
222 >    calcStress = 0;
223 >  }
224  
225    if( c_is_constrained ){
226      for(i = 0; i < n_loops; i++){
# Line 313 | Line 318 | void Verlet::integrate( void ){
318        if( !(time % sample_n) ) dump_out->writeDump( time * dt );
319        if( !((time+1) % status_n) ) {
320          calcPot = 1;
321 <        calcStress = 1;
321 >        // bitwise masking in case we need it for NPT
322 >        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
323        }
324        if( !(time % status_n) ){
325          e_out->writeStat( time * dt );
326          calcPot = 0;
327 <        calcStress = 0;
327 >        // bitwise masking in case we need it for NPT
328 >        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
329        }
330      }
331    }
# Line 354 | Line 361 | void Verlet::integrate( void ){
361        if( !(time % sample_n) )  dump_out->writeDump( time * dt );
362        if( !((time+1) % status_n) ) {
363          calcPot = 1;
364 <        calcStress = 1;
364 >        // bitwise masking in case we need it for NPT
365 >        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1;
366        }
367        if( !(time % status_n) ){
368          e_out->writeStat( time * dt );
369          calcPot = 0;
370 <        calcStress = 0;
370 >        // bitwise masking in case we need it for NPT
371 >        calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0;
372        }
373      }
374    }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines