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#include "Atom.hpp" |
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#include "Molecule.hpp" |
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#include "AbstractClasses.hpp" |
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< |
#ifdef MPI |
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< |
#include "mpiSimulation.hpp" |
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< |
#endif |
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> |
#include "MakeStamps.hpp" |
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> |
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class SimInfo{ |
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public: |
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int n_mol; // n_molecules; |
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Molecule* molecules; // the array of molecules |
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+ |
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+ |
int nComponents; // the number of componentsin the system |
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+ |
int* componentsNmol; // the number of molecules of each component |
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+ |
MoleculeStamp** compStamps;// the stamps matching the components |
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+ |
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
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+ |
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| 66 |
+ |
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| 67 |
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Integrator *the_integrator; // the integrator of the simulation |
| 68 |
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char finalName[300]; // the name of the eor file to be written |
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char sampleName[300]; // the name of the dump file to be written |
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char statusName[300]; // the name of the stat file to be written |
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< |
#ifdef MPI |
| 67 |
< |
mpiSimulation* mpiSim; |
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< |
#endif |
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> |
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}; |
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