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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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#include <fortranWrapDefines.hpp> |
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class SimInfo{ |
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public: |
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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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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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unsigned int n_exclude; // the # of pairs excluded from long range forces |
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int *excludes; // the pairs themselves |
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int nGlobalExclude; |
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int* globalExcludes; // same as above, but these guys participate in |
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// no long range forces. |
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int* identArray; // array of unique identifiers for the atoms |
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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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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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int usePBC; // whether we use periodic boundry conditions. |
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int useLJ; |
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int useSticky; |
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int useDipole; |
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int useReactionField; |
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int useGB; |
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int useEAM; |
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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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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 statusName[300]; // the name of the stat file to be written |
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// refreshes the sim if things get changed (lode balanceing, volume |
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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)( int*, double*, double*, double*) ){ |
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void setInternal( void (*fSetup) setFortranSimList, |
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void (*fBox) setFortranBoxList ){ |
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setFsimulation = fSetup; |
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setFortranBoxSize = fBox; |
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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)(int* nLocal, double *boxSizeArray, |
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double* rList, double* rCut ); |
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void (*setFsimulation) setFortranSimList; |
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void (*setFortanBoxSize) setFortranBoxList; |
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}; |
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