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#ifndef __SIMINFO_H__ |
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#define __SIMINFO_H__ |
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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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#include "MakeStamps.hpp" |
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#define __C |
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#include "fSimulation.h" |
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class SimInfo{ |
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public: |
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SimInfo(); |
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~SimInfo(){} |
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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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double tau[9]; // the stress tensor |
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unsigned int n_bonds; // number of bends |
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unsigned int n_bends; // number of bends |
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unsigned int n_torsions; // number of torsions |
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unsigned int n_oriented; // number of of atoms with orientation |
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unsigned int setTemp; // boolean to set the temperature at each sampleTime |
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unsigned int n_dipoles; // number of dipoles |
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double rRF; // the reaction field cut off radius |
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double dielectric; // the dielectric of the medium for reaction field |
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unsigned int n_exclude; // the number of pairs excluded from LJ and VDW |
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ex_pair *excludes; // the pairs themselves |
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int n_constraints; // the number of constraints on the system |
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unsigned int n_SRI; // the number of short range interactions |
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SRI **sr_interactions;// the array of short range force objects |
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double lrPot; // the potential energy from the long range calculations. |
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double box_x, box_y, box_z; // the periodic boundry conditions |
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double rList, rCut; // variables for the neighborlist |
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double usePBC; // whether we use periodic boundry conditions. |
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double dt, run_time; // the time step and total time |
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double sampleTime, statusTime; // the position and energy dump frequencies |
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double target_temp; // the target temperature of the system |
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double thermalTime; // the temp kick interval |
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int n_mol; // n_molecules; |
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Molecule* molecules; // the array of molecules |
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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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char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. ) |
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char mixingRule[100]; // the mixing rules for Lennard jones/van der walls |
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Integrator *the_integrator; // the integrator of the simulation |
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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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// refreshes the sim if things get changed (load balanceing, volume |
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// adjustment, etc.) |
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void refreshSim( void ); |
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// sets the internal function pointer to fortran. |
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void setInternal( void (*fSetup)( simtype*, int* ) ){ |
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setFsimulation = fSetup; |
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} |
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private: |
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// function to wrap the fortran function |
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void wrapMe(); |
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// private function to initialize the fortran side of the simulation |
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void (*setFsimulation)( simtype* the_Info, int* isError ); |
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}; |
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#endif |
