| 6 |
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#include "Atom.hpp" |
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#include "Molecule.hpp" |
| 8 |
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#include "AbstractClasses.hpp" |
| 9 |
< |
#ifdef IS_MPI |
| 10 |
< |
#include "mpiSimulation.hpp" |
| 9 |
> |
#include "MakeStamps.hpp" |
| 10 |
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|
| 12 |
– |
#endif |
| 11 |
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class SimInfo{ |
| 12 |
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| 13 |
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public: |
| 56 |
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|
| 57 |
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int n_mol; // n_molecules; |
| 58 |
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Molecule* molecules; // the array of molecules |
| 59 |
+ |
|
| 60 |
+ |
int nComponents; // the number of componentsin the system |
| 61 |
+ |
int* componentsNmol; // the number of molecules of each component |
| 62 |
+ |
MoleculeStamp** compStamps;// the stamps matching the components |
| 63 |
+ |
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
| 64 |
+ |
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| 65 |
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| 66 |
+ |
|
| 67 |
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Integrator *the_integrator; // the integrator of the simulation |
| 68 |
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| 69 |
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char finalName[300]; // the name of the eor file to be written |
| 70 |
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char sampleName[300]; // the name of the dump file to be written |
| 71 |
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char statusName[300]; // the name of the stat file to be written |
| 72 |
< |
#ifdef IS_MPI |
| 68 |
< |
mpiSimulation* mpiSim; |
| 69 |
< |
#endif |
| 72 |
> |
|
| 73 |
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}; |
| 74 |
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| 75 |
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