| 56 |
|
namespace OpenMD { |
| 57 |
|
|
| 58 |
|
FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) : |
| 59 |
< |
info_(info), hasFlucQ_(false), forceMan_(NULL), initialized_(false) { |
| 59 |
> |
info_(info), forceMan_(NULL), hasFlucQ_(false), initialized_(false) { |
| 60 |
|
|
| 61 |
|
Globals* simParams = info_->getSimParams(); |
| 62 |
|
fqParams_ = simParams->getFluctuatingChargeParameters(); |
| 83 |
|
return; |
| 84 |
|
} |
| 85 |
|
|
| 86 |
< |
SimInfo::MoleculeIterator i; |
| 87 |
< |
Molecule::FluctuatingChargeIterator j; |
| 88 |
< |
Molecule* mol; |
| 89 |
< |
Atom* atom; |
| 90 |
< |
|
| 86 |
> |
// SimInfo::MoleculeIterator i; |
| 87 |
> |
// Molecule::FluctuatingChargeIterator j; |
| 88 |
> |
// Molecule* mol; |
| 89 |
> |
// Atom* atom; |
| 90 |
> |
// |
| 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 |
|
// |
