| 542 |
|
void SimInfo::setDefaultEcr( double theEcr ){ |
| 543 |
|
|
| 544 |
|
haveEcr = 1; |
| 545 |
+ |
ecr = theEcr; |
| 546 |
|
|
| 547 |
|
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 548 |
|
|
| 548 |
– |
ecr = theEcr; |
| 549 |
– |
|
| 549 |
|
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 550 |
|
} |
| 551 |
|
|
| 565 |
|
if( rCut > maxCutoff ){ |
| 566 |
|
sprintf( painCave.errMsg, |
| 567 |
|
"Box size is too small for the long range cutoff radius, " |
| 568 |
< |
"%lf, at time %lf\n", |
| 569 |
< |
rCut, currentTime ); |
| 568 |
> |
"%G, at time %G\n" |
| 569 |
> |
" [ %G %G %G ]\n" |
| 570 |
> |
" [ %G %G %G ]\n" |
| 571 |
> |
" [ %G %G %G ]\n", |
| 572 |
> |
rCut, currentTime, |
| 573 |
> |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 574 |
> |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 575 |
> |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 576 |
|
painCave.isFatal = 1; |
| 577 |
|
simError(); |
| 578 |
|
} |
| 581 |
|
if( ecr > maxCutoff ){ |
| 582 |
|
sprintf( painCave.errMsg, |
| 583 |
|
"Box size is too small for the electrostatic cutoff radius, " |
| 584 |
< |
"%lf, at time %lf\n", |
| 585 |
< |
ecr, currentTime ); |
| 584 |
> |
"%G, at time %G\n" |
| 585 |
> |
" [ %G %G %G ]\n" |
| 586 |
> |
" [ %G %G %G ]\n" |
| 587 |
> |
" [ %G %G %G ]\n", |
| 588 |
> |
ecr, currentTime, |
| 589 |
> |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 590 |
> |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 591 |
> |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 592 |
|
painCave.isFatal = 1; |
| 593 |
|
simError(); |
| 594 |
|
} |
