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void SimInfo::checkCutOffs( void ){ |
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int cutChanged = 0; |
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if( boxIsInit ){ |
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//we need to check cutOffs against the box |
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if(( maxCutoff > rCut )&&(usePBC)){ |
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if( rCut < origRcut ){ |
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rCut = origRcut; |
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|
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sprintf( painCave.errMsg, |
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"New Box size is setting the long range cutoff radius " |
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"to %lf\n", |
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rCut ); |
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"to %lf at time %lf\n", |
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rCut, currentTime ); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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} |
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| 514 |
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if( maxCutoff > ecr ){ |
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if( ecr < origEcr ){ |
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ecr = origEcr; |
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|
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sprintf( painCave.errMsg, |
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"New Box size is setting the electrostaticCutoffRadius " |
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"to %lf\n", |
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ecr ); |
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"to %lf at time %lf\n", |
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ecr, currentTime ); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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} |
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if ((rCut > maxCutoff)&&(usePBC)) { |
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sprintf( painCave.errMsg, |
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"New Box size is setting the long range cutoff radius " |
| 533 |
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"to %lf\n", |
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maxCutoff ); |
| 533 |
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"to %lf at time %lf\n", |
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maxCutoff, currentTime ); |
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painCave.isFatal = 0; |
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simError(); |
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rCut = maxCutoff; |
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} |
| 539 |
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| 539 |
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if( ecr > maxCutoff){ |
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sprintf( painCave.errMsg, |
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"New Box size is setting the electrostaticCutoffRadius " |
| 543 |
< |
"to %lf\n", |
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maxCutoff ); |
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"to %lf at time %lf\n", |
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maxCutoff, currentTime ); |
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painCave.isFatal = 0; |
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simError(); |
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ecr = maxCutoff; |
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} |
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|
| 552 |
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if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1; |
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// rlist is the 1.0 plus max( rcut, ecr ) |
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( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
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oldEcr = ecr; |
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oldRcut = rCut; |
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} else { |
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// initialize this stuff before using it, OK? |
| 566 |
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sprintf( painCave.errMsg, |
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"Trying to check cutoffs without a box. Be smarter.\n" ); |
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painCave.isFatal = 1; |
| 569 |
< |
simError(); |
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sprintf( painCave.errMsg, |
| 567 |
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"Trying to check cutoffs without a box. Be smarter.\n" ); |
| 568 |
> |
painCave.isFatal = 1; |
| 569 |
> |
simError(); |
| 570 |
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} |
| 571 |
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| 571 |
> |
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| 572 |
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} |
| 573 |
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|
| 574 |
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void SimInfo::addProperty(GenericData* prop){ |
