--- trunk/mdtools/headers/SimInfo.hpp 2002/09/30 20:35:42 124 +++ trunk/mdtools/headers/SimInfo.hpp 2002/12/19 21:59:51 215 @@ -6,9 +6,8 @@ #include "Atom.hpp" #include "Molecule.hpp" #include "AbstractClasses.hpp" -#ifdef MPI -#include "mpiSimulation.hpp" -#endif +#include "MakeStamps.hpp" + class SimInfo{ public: @@ -57,15 +56,20 @@ class SimInfo{ (public) int n_mol; // n_molecules; Molecule* molecules; // the array of molecules + + int nComponents; // the number of componentsin the system + int* componentsNmol; // the number of molecules of each component + MoleculeStamp** compStamps;// the stamps matching the components + LinkedMolStamp* headStamp; // list of stamps used in the simulation + + Integrator *the_integrator; // the integrator of the simulation char finalName[300]; // the name of the eor file to be written char sampleName[300]; // the name of the dump file to be written char statusName[300]; // the name of the stat file to be written -#ifdef MPI - mpiSimulation* mpiSim; -#endif + };