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#include "utils/simError.h" |
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namespace OpenMD { |
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|
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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) { |
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|
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if (info_->getNConstraints() > 0) |
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doRattle_ = true; |
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|
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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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} |
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void Rattle::constraintA() { |
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< |
if (info_->getNConstraints() > 0) { |
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doConstraint(&Rattle::constraintPairA); |
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} |
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> |
if (!doRattle_) return; |
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> |
doConstraint(&Rattle::constraintPairA); |
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} |
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void Rattle::constraintB() { |
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< |
if (info_->getNConstraints() > 0) { |
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doConstraint(&Rattle::constraintPairB); |
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} |
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if (!doRattle_) return; |
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doConstraint(&Rattle::constraintPairB); |
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} |
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void Rattle::doConstraint(ConstraintPairFuncPtr func) { |
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if (!doRattle_) return; |
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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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int Rattle::constraintPairA(ConstraintPair* consPair){ |
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ConstraintElem* consElem1 = consPair->getConsElem1(); |
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ConstraintElem* consElem2 = consPair->getConsElem2(); |
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