| 92 |
|
} |
| 93 |
|
|
| 94 |
|
fqConstraints_ = new FluctuatingChargeConstraints(info_); |
| 95 |
< |
FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_); |
| 95 |
> |
FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, |
| 96 |
> |
fqConstraints_); |
| 97 |
> |
|
| 98 |
|
DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords(); |
| 99 |
< |
Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords); |
| 99 |
> |
Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), |
| 100 |
> |
initCoords); |
| 101 |
> |
|
| 102 |
|
EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
| 103 |
+ |
|
| 104 |
|
OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_); |
| 105 |
|
|
| 106 |
< |
DumpStatusFunction dsf(info_); // we want a dump file written every iteration |
| 106 |
> |
DumpStatusFunction dsf(info_); // we want a dump file written |
| 107 |
> |
// every iteration |
| 108 |
|
|
| 109 |
|
minim->minimize(problem, endCriteria); |
| 110 |
|
} |
