422 |
|
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
423 |
|
if( !((time+1) % status_n) ) { |
424 |
|
calcPot = 1; |
425 |
< |
// bitwise masking in case we need it for NPT |
426 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1; |
425 |
> |
calcStress = 1; |
426 |
|
} |
427 |
|
if( !(time % status_n) ){ |
428 |
|
e_out->writeStat( time * dt ); |
429 |
|
calcPot = 0; |
430 |
< |
// bitwise masking in case we need it for NPT |
431 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0; |
430 |
> |
if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1; |
431 |
> |
else calcStress = 0; |
432 |
|
} |
433 |
|
} |
434 |
|
} |
580 |
|
dAtom->setJx( ji[0] ); |
581 |
|
dAtom->setJy( ji[1] ); |
582 |
|
dAtom->setJz( ji[2] ); |
583 |
< |
} |
583 |
> |
} |
584 |
> |
|
585 |
|
} |
586 |
|
|
587 |
|
if (!strcasecmp( entry_plug->ensemble, "NVT")) |
602 |
|
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
603 |
|
if( !((time+1) % status_n) ) { |
604 |
|
calcPot = 1; |
605 |
< |
// bitwise masking in case we need it for NPT |
606 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 1; |
605 |
> |
calcStress = 1; |
606 |
|
} |
607 |
|
if( !(time % status_n) ){ |
608 |
|
e_out->writeStat( time * dt ); |
609 |
|
calcPot = 0; |
610 |
< |
// bitwise masking in case we need it for NPT |
611 |
< |
calcStress = (!strcasecmp(entry_plug->ensemble,"NPT")) && 0; |
610 |
> |
if (!strcasecmp(entry_plug->ensemble, "NPT")) calcStress = 1; |
611 |
> |
else calcStress = 0; |
612 |
|
} |
613 |
|
} |
614 |
|
} |