| 514 |
|
|
| 515 |
|
|
| 516 |
|
void SimInfo::setRcut( double theRcut ){ |
| 517 |
– |
|
| 518 |
– |
if( !haveOrigRcut ){ |
| 519 |
– |
haveOrigRcut = 1; |
| 520 |
– |
origRcut = theRcut; |
| 521 |
– |
} |
| 517 |
|
|
| 518 |
|
rCut = theRcut; |
| 519 |
|
checkCutOffs(); |
| 520 |
|
} |
| 521 |
|
|
| 522 |
< |
void SimInfo::setEcr( double theEcr ){ |
| 522 |
> |
void SimInfo::setDefaultRcut( double theRcut ){ |
| 523 |
|
|
| 524 |
< |
if( !haveOrigEcr ){ |
| 525 |
< |
haveOrigEcr = 1; |
| 526 |
< |
origEcr = theEcr; |
| 527 |
< |
} |
| 524 |
> |
haveOrigRcut = 1; |
| 525 |
> |
origRcut = theRcut; |
| 526 |
> |
rCut = theRcut; |
| 527 |
> |
|
| 528 |
> |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 529 |
> |
} |
| 530 |
> |
|
| 531 |
> |
void SimInfo::setEcr( double theEcr ){ |
| 532 |
|
|
| 533 |
|
ecr = theEcr; |
| 534 |
|
checkCutOffs(); |
| 535 |
|
} |
| 536 |
|
|
| 537 |
+ |
void SimInfo::setDefaultEcr( double theEcr ){ |
| 538 |
+ |
|
| 539 |
+ |
haveOrigEcr = 1; |
| 540 |
+ |
origEcr = theEcr; |
| 541 |
+ |
|
| 542 |
+ |
ecr = theEcr; |
| 543 |
+ |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 544 |
+ |
} |
| 545 |
+ |
|
| 546 |
|
void SimInfo::setEcr( double theEcr, double theEst ){ |
| 547 |
|
|
| 548 |
|
est = theEst; |
| 549 |
|
setEcr( theEcr ); |
| 550 |
|
} |
| 551 |
|
|
| 552 |
+ |
void SimInfo::setDefaultEcr( double theEcr, double theEst ){ |
| 553 |
|
|
| 554 |
+ |
est = theEst; |
| 555 |
+ |
setDefaultEcr( theEcr ); |
| 556 |
+ |
} |
| 557 |
+ |
|
| 558 |
+ |
|
| 559 |
|
void SimInfo::checkCutOffs( void ){ |
| 560 |
|
|
| 561 |
|
int cutChanged = 0; |
