| 6 |
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#include "Atom.hpp" |
| 7 |
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#include "Molecule.hpp" |
| 8 |
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#include "AbstractClasses.hpp" |
| 9 |
< |
#ifdef MPI |
| 9 |
> |
#include "MakeStamps.hpp" |
| 10 |
> |
#ifdef IS_MPI |
| 11 |
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#include "mpiSimulation.hpp" |
| 12 |
+ |
|
| 13 |
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#endif |
| 14 |
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class SimInfo{ |
| 15 |
|
|
| 59 |
|
|
| 60 |
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int n_mol; // n_molecules; |
| 61 |
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Molecule* molecules; // the array of molecules |
| 62 |
+ |
|
| 63 |
+ |
int nComponents; // the number of componentsin the system |
| 64 |
+ |
int* componentsNmol; // the number of molecules of each component |
| 65 |
+ |
MoleculeStamp** compStamps;// the stamps matching the components |
| 66 |
+ |
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
| 67 |
+ |
|
| 68 |
|
|
| 69 |
+ |
|
| 70 |
|
Integrator *the_integrator; // the integrator of the simulation |
| 71 |
|
|
| 72 |
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char finalName[300]; // the name of the eor file to be written |
| 73 |
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char sampleName[300]; // the name of the dump file to be written |
| 74 |
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char statusName[300]; // the name of the stat file to be written |
| 75 |
< |
#ifdef MPI |
| 75 |
> |
#ifdef IS_MPI |
| 76 |
|
mpiSimulation* mpiSim; |
| 77 |
|
#endif |
| 78 |
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}; |
