| 45 |
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#include "utils/simError.h" |
| 46 |
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namespace OpenMD { |
| 47 |
|
|
| 48 |
< |
Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6) { |
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> |
Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6), doRattle_(false) { |
| 49 |
|
|
| 50 |
+ |
if (info_->getNConstraints() > 0) |
| 51 |
+ |
doRattle_ = true; |
| 52 |
+ |
|
| 53 |
+ |
|
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if (info_->getSimParams()->haveDt()) { |
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dt_ = info_->getSimParams()->getDt(); |
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} else { |
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} |
| 65 |
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|
| 66 |
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void Rattle::constraintA() { |
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< |
if (info_->getNConstraints() > 0) { |
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< |
doConstraint(&Rattle::constraintPairA); |
| 65 |
< |
} |
| 67 |
> |
if (!doRattle_) return; |
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> |
doConstraint(&Rattle::constraintPairA); |
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} |
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void Rattle::constraintB() { |
| 71 |
< |
if (info_->getNConstraints() > 0) { |
| 72 |
< |
doConstraint(&Rattle::constraintPairB); |
| 70 |
< |
} |
| 71 |
> |
if (!doRattle_) return; |
| 72 |
> |
doConstraint(&Rattle::constraintPairB); |
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} |
| 74 |
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|
| 75 |
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void Rattle::doConstraint(ConstraintPairFuncPtr func) { |
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+ |
if (!doRattle_) return; |
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+ |
|
| 78 |
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Molecule* mol; |
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SimInfo::MoleculeIterator mi; |
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|
ConstraintElem* consElem; |
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} |
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|
| 155 |
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int Rattle::constraintPairA(ConstraintPair* consPair){ |
| 156 |
+ |
|
| 157 |
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ConstraintElem* consElem1 = consPair->getConsElem1(); |
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ConstraintElem* consElem2 = consPair->getConsElem2(); |
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|
