| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <cmath> |
| 47 |
|
#include "types/ZconsStamp.hpp" |
| 48 |
|
namespace OpenMD { |
| 49 |
|
|
| 50 |
< |
ZConsVisitor::ZConsVisitor(SimInfo* info) : BaseVisitor(), info_(info), zconsReader_(NULL){ |
| 51 |
< |
|
| 50 |
> |
ZConsVisitor::ZConsVisitor(SimInfo* info) : BaseVisitor(), |
| 51 |
> |
zconsReader_(NULL), info_(info){ |
| 52 |
> |
|
| 53 |
|
visitorName = "ZConsVisitor"; |
| 54 |
|
currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 55 |
|
Globals* simParam = info_->getSimParams(); |
| 139 |
|
} |
| 140 |
|
|
| 141 |
|
void ZConsVisitor::update(){ |
| 140 |
– |
Molecule* mol; |
| 142 |
|
Vector3d com; |
| 142 |
– |
ZConsState state; |
| 143 |
|
std::map<int, ZConsState>::iterator i; |
| 144 |
|
for ( i = zmolStates_.begin(); i != zmolStates_.end(); ++i) { |
| 145 |
|
i->second = zsMoving; |