| 67 |
|
hasFlucQ_ = true; |
| 68 |
|
Globals* simParams = info_->getSimParams(); |
| 69 |
|
fqParams_ = simParams->getFluctuatingChargeParameters(); |
| 70 |
+ |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
| 71 |
|
|
| 72 |
|
} |
| 73 |
|
} |
| 100 |
|
EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
| 101 |
|
OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_); |
| 102 |
|
|
| 103 |
+ |
DumpStatusFunction dsf(info_); // we want a dump file written every iteration |
| 104 |
+ |
|
| 105 |
|
minim->minimize(problem, endCriteria); |
| 106 |
+ |
cerr << "Finished minimization\n"; |
| 107 |
+ |
for (mol = info_->beginMolecule(i); mol != NULL; |
| 108 |
+ |
mol = info_->nextMolecule(i)) { |
| 109 |
+ |
for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 110 |
+ |
atom = mol->nextFluctuatingCharge(j)) { |
| 111 |
+ |
cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n"; |
| 112 |
+ |
} |
| 113 |
+ |
} |
| 114 |
+ |
// std::cerr << "after minim\n"; |
| 115 |
+ |
// for (mol = info_->beginMolecule(i); mol != NULL; |
| 116 |
+ |
// mol = info_->nextMolecule(i)) { |
| 117 |
+ |
// for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
| 118 |
+ |
// atom = mol->nextFluctuatingCharge(j)) { |
| 119 |
+ |
// cerr << "q = " << atom->getFlucQPos(0.0) << "\n"; |
| 120 |
+ |
// } |
| 121 |
+ |
// } |
| 122 |
|
|
| 123 |
+ |
|
| 124 |
|
} |
| 125 |
|
|
| 126 |
|
|
