| 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 |
|
#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP |
| 43 |
|
#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP |
| 44 |
|
|
| 44 |
– |
namespace OpenMD { |
| 45 |
|
#include <string> |
| 46 |
|
#include "brains/SimInfo.hpp" |
| 47 |
+ |
#include "brains/Snapshot.hpp" |
| 48 |
|
|
| 49 |
+ |
namespace OpenMD { |
| 50 |
+ |
|
| 51 |
|
class StaticAnalyser{ |
| 52 |
|
public: |
| 53 |
|
StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {} |
