| 9 |
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#include "Molecule.hpp" |
| 10 |
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#include "AbstractClasses.hpp" |
| 11 |
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#include "MakeStamps.hpp" |
| 12 |
+ |
#include "SimState.hpp" |
| 13 |
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| 14 |
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#define __C |
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#include "fSimulation.h" |
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public: |
| 24 |
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| 25 |
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SimInfo(); |
| 26 |
< |
~SimInfo(){} |
| 26 |
> |
~SimInfo(); |
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| 28 |
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int n_atoms; // the number of atoms |
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Atom **atoms; // the array of atom objects |
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unsigned int n_oriented; // number of of atoms with orientation |
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unsigned int ndf; // number of actual degrees of freedom |
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unsigned int ndfRaw; // number of settable degrees of freedom |
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+ |
unsigned int nZconstraints; // the number of zConstraints |
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| 41 |
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unsigned int setTemp; // boolean to set the temperature at each sampleTime |
| 42 |
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| 156 |
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void printMat3(double A[3][3]); |
| 157 |
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void printMat9(double A[9]); |
| 158 |
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double matDet3(double m[3][3]); |
| 159 |
+ |
|
| 160 |
+ |
SimState* getConfiguration( void ) { return myConfiguration; } |
| 161 |
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|
| 158 |
– |
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| 162 |
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void addProperty(GenericData* prop); |
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GenericData* getProperty(const string& propName); |
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vector<GenericData*> getProperties(); |
| 165 |
< |
|
| 165 |
> |
|
| 166 |
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private: |
| 167 |
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|
| 168 |
+ |
SimState* myConfiguration; |
| 169 |
+ |
|
| 170 |
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double origRcut, origEcr; |
| 171 |
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int boxIsInit, haveOrigRcut, haveOrigEcr; |
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