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++){ |
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 |
|
} |
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 |
|
} |