315 |
|
if( !(time % vel_n) ) tStats->velocitize(); |
316 |
|
} |
317 |
|
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
318 |
+ |
|
319 |
|
if( !((time+1) % status_n) ) { |
320 |
|
calcPot = 1; |
321 |
< |
// bitwise masking in case we need it for NPT |
321 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1; |
321 |
> |
calcStress = 1; |
322 |
|
} |
323 |
|
if( !(time % status_n) ){ |
324 |
|
e_out->writeStat( time * dt ); |
325 |
|
calcPot = 0; |
326 |
< |
// bitwise masking in case we need it for NPT |
327 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0; |
326 |
> |
if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1; |
327 |
> |
else calcStress = 0; |
328 |
|
} |
329 |
|
} |
330 |
|
} |
360 |
|
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
361 |
|
if( !((time+1) % status_n) ) { |
362 |
|
calcPot = 1; |
363 |
< |
// bitwise masking in case we need it for NPT |
364 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1; |
363 |
> |
calcStress = 1; |
364 |
|
} |
365 |
|
if( !(time % status_n) ){ |
366 |
|
e_out->writeStat( time * dt ); |
367 |
|
calcPot = 0; |
368 |
< |
// bitwise masking in case we need it for NPT |
369 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0; |
368 |
> |
if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1; |
369 |
> |
else calcStress = 0; |
370 |
|
} |
371 |
|
} |
372 |
|
} |