| 67 |
|
hasFlucQ_ = true; |
| 68 |
|
Globals* simParams = info_->getSimParams(); |
| 69 |
|
fqParams_ = simParams->getFluctuatingChargeParameters(); |
| 70 |
+ |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
| 71 |
|
|
| 72 |
|
} |
| 73 |
|
} |
| 93 |
|
|
| 94 |
|
std::cerr << "doing a minimization\n"; |
| 95 |
|
|
| 96 |
+ |
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
| 97 |
|
FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_); |
| 98 |
|
DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords(); |
| 99 |
|
Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords); |
| 100 |
|
EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
| 101 |
|
OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_); |
| 102 |
|
|
| 103 |
< |
minim->minimize(problem, endCriteria); |
| 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 |
|
} |
| 115 |
|
|
| 116 |
|
|
