| 56 |
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namespace OpenMD { |
| 57 |
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|
| 58 |
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FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) : |
| 59 |
< |
info_(info), hasFlucQ_(false), forceMan_(NULL) { |
| 59 |
> |
info_(info), hasFlucQ_(false), forceMan_(NULL), initialized_(false) { |
| 60 |
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|
| 61 |
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Globals* simParams = info_->getSimParams(); |
| 62 |
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fqParams_ = simParams->getFluctuatingChargeParameters(); |
| 63 |
– |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
| 64 |
– |
fqConstraints_->setConstrainRegions( fqParams_->getConstrainRegions() ); |
| 63 |
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} |
| 64 |
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|
| 65 |
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FluctuatingChargePropagator::~FluctuatingChargePropagator() { |
| 68 |
– |
if (fqConstraints_ != NULL) delete fqConstraints_; |
| 66 |
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} |
| 67 |
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|
| 68 |
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void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) { |
| 70 |
|
} |
| 71 |
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|
| 72 |
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void FluctuatingChargePropagator::initialize() { |
| 76 |
– |
|
| 73 |
|
if (info_->usesFluctuatingCharges()) { |
| 74 |
|
if (info_->getNFluctuatingCharges() > 0) { |
| 75 |
|
hasFlucQ_ = true; |
| 76 |
+ |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
| 77 |
+ |
fqConstraints_->setConstrainRegions(fqParams_->getConstrainRegions()); |
| 78 |
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} |
| 79 |
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} |
| 80 |
+ |
|
| 81 |
+ |
if (!hasFlucQ_) { |
| 82 |
+ |
initialized_ = true; |
| 83 |
+ |
return; |
| 84 |
+ |
} |
| 85 |
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|
| 83 |
– |
if (!hasFlucQ_) return; |
| 84 |
– |
|
| 86 |
|
SimInfo::MoleculeIterator i; |
| 87 |
|
Molecule::FluctuatingChargeIterator j; |
| 88 |
|
Molecule* mol; |
| 89 |
|
Atom* atom; |
| 90 |
|
|
| 91 |
< |
for (mol = info_->beginMolecule(i); mol != NULL; |
| 92 |
< |
mol = info_->nextMolecule(i)) { |
| 93 |
< |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 94 |
< |
atom = mol->nextFluctuatingCharge(j)) { |
| 95 |
< |
atom->setFlucQPos(0.0); |
| 96 |
< |
atom->setFlucQVel(0.0); |
| 97 |
< |
} |
| 98 |
< |
} |
| 91 |
> |
// For single-minima flucq, this ensures a net neutral system, but |
| 92 |
> |
// for multiple minima, this is no longer the right thing to do: |
| 93 |
> |
// |
| 94 |
> |
// for (mol = info_->beginMolecule(i); mol != NULL; |
| 95 |
> |
// mol = info_->nextMolecule(i)) { |
| 96 |
> |
// for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 97 |
> |
// atom = mol->nextFluctuatingCharge(j)) { |
| 98 |
> |
// atom->setFlucQPos(0.0); |
| 99 |
> |
// atom->setFlucQVel(0.0); |
| 100 |
> |
// } |
| 101 |
> |
// } |
| 102 |
|
|
| 103 |
|
FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, |
| 104 |
|
fqConstraints_); |
| 113 |
|
|
| 114 |
|
DumpStatusFunction dsf(info_); // we want a dump file written |
| 115 |
|
// every iteration |
| 112 |
– |
|
| 116 |
|
minim->minimize(problem, endCriteria); |
| 117 |
+ |
cerr << "back from minim\n"; |
| 118 |
+ |
initialized_ = true; |
| 119 |
|
} |
| 120 |
|
|
| 121 |
|
void FluctuatingChargePropagator::applyConstraints() { |
| 122 |
+ |
if (!initialized_) initialize(); |
| 123 |
|
if (!hasFlucQ_) return; |
| 124 |
|
fqConstraints_->applyConstraints(); |
| 125 |
|
} |
