55 |
|
usePBC = 0; |
56 |
|
useLJ = 0; |
57 |
|
useSticky = 0; |
58 |
< |
useDipole = 0; |
58 |
> |
useCharges = 0; |
59 |
> |
useDipoles = 0; |
60 |
|
useReactionField = 0; |
61 |
|
useGB = 0; |
62 |
|
useEAM = 0; |
481 |
|
|
482 |
|
fInfo.dielect = 0.0; |
483 |
|
|
484 |
< |
if( useDipole ){ |
484 |
> |
if( useDipoles ){ |
485 |
|
if( useReactionField )fInfo.dielect = dielectric; |
486 |
|
} |
487 |
|
|
490 |
|
fInfo.SIM_uses_LJ = useLJ; |
491 |
|
fInfo.SIM_uses_sticky = useSticky; |
492 |
|
//fInfo.SIM_uses_sticky = 0; |
493 |
< |
fInfo.SIM_uses_dipoles = useDipole; |
493 |
> |
fInfo.SIM_uses_charges = useCharges; |
494 |
> |
fInfo.SIM_uses_dipoles = useDipoles; |
495 |
|
//fInfo.SIM_uses_dipoles = 0; |
496 |
|
//fInfo.SIM_uses_RF = useReactionField; |
497 |
|
fInfo.SIM_uses_RF = 0; |
544 |
|
void SimInfo::setDefaultEcr( double theEcr ){ |
545 |
|
|
546 |
|
haveEcr = 1; |
547 |
+ |
ecr = theEcr; |
548 |
|
|
549 |
|
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
550 |
|
|
548 |
– |
ecr = theEcr; |
549 |
– |
|
551 |
|
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
552 |
|
} |
553 |
|
|
567 |
|
if( rCut > maxCutoff ){ |
568 |
|
sprintf( painCave.errMsg, |
569 |
|
"Box size is too small for the long range cutoff radius, " |
570 |
< |
"%lf, at time %lf\n", |
571 |
< |
rCut, currentTime ); |
570 |
> |
"%G, at time %G\n" |
571 |
> |
" [ %G %G %G ]\n" |
572 |
> |
" [ %G %G %G ]\n" |
573 |
> |
" [ %G %G %G ]\n", |
574 |
> |
rCut, currentTime, |
575 |
> |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
576 |
> |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
577 |
> |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
578 |
|
painCave.isFatal = 1; |
579 |
|
simError(); |
580 |
|
} |
583 |
|
if( ecr > maxCutoff ){ |
584 |
|
sprintf( painCave.errMsg, |
585 |
|
"Box size is too small for the electrostatic cutoff radius, " |
586 |
< |
"%lf, at time %lf\n", |
587 |
< |
ecr, currentTime ); |
586 |
> |
"%G, at time %G\n" |
587 |
> |
" [ %G %G %G ]\n" |
588 |
> |
" [ %G %G %G ]\n" |
589 |
> |
" [ %G %G %G ]\n", |
590 |
> |
ecr, currentTime, |
591 |
> |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
592 |
> |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
593 |
> |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
594 |
|
painCave.isFatal = 1; |
595 |
|
simError(); |
596 |
|
} |