| 9 |
|
#include "Molecule.hpp" |
| 10 |
|
#include "AbstractClasses.hpp" |
| 11 |
|
#include "MakeStamps.hpp" |
| 12 |
+ |
#include "SimState.hpp" |
| 13 |
|
|
| 14 |
|
#define __C |
| 15 |
|
#include "fSimulation.h" |
| 155 |
|
void printMat3(double A[3][3]); |
| 156 |
|
void printMat9(double A[9]); |
| 157 |
|
double matDet3(double m[3][3]); |
| 158 |
+ |
|
| 159 |
+ |
SimState* getConfiguration( void ) { return myConfiguration; } |
| 160 |
|
|
| 158 |
– |
|
| 161 |
|
void addProperty(GenericData* prop); |
| 162 |
|
GenericData* getProperty(const string& propName); |
| 163 |
|
vector<GenericData*> getProperties(); |
| 164 |
< |
|
| 164 |
> |
|
| 165 |
|
private: |
| 166 |
|
|
| 167 |
+ |
SimState* myConfiguration; |
| 168 |
+ |
|
| 169 |
|
double origRcut, origEcr; |
| 170 |
|
int boxIsInit, haveOrigRcut, haveOrigEcr; |
| 171 |
|
|
