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#ifndef __SIMINFO_H__ |
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#define __SIMINFO_H__ |
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#include <map> |
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#include <string> |
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#include <vector> |
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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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#include "SimState.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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#include "GenericData.hpp" |
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public: |
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SimInfo(); |
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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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unsigned int n_oriented; // number of of atoms with orientation |
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unsigned int ndf; // number of actual degrees of freedom |
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unsigned int ndfRaw; // number of settable degrees of freedom |
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unsigned int ndfTrans; // number of translational degrees of freedom |
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unsigned int nZconstraints; // the number of zConstraints |
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unsigned int setTemp; // boolean to set the temperature at each sampleTime |
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unsigned int resetIntegrator; // boolean to reset the integrator |
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unsigned int n_dipoles; // number of dipoles |
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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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double currentTime; // Used primarily for correlation Functions |
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double resetTime; // Use to reset the integrator periodically |
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int n_mol; // n_molecules; |
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Molecule* molecules; // the array of molecules |
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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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int seed; //seed for random number generator |
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// refreshes the sim if things get changed (load balanceing, volume |
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// adjustment, etc.) |
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int getNDF(); |
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int getNDFraw(); |
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int getNDFtranslational(); |
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void setBox( double newBox[3] ); |
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void setBoxM( double newBox[3][3] ); |
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double getEcr( void ) { return ecr; } |
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double getEst( void ) { return est; } |
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void setTime( double theTime ) { currentTime = theTime }; |
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double getTime( void ) { return currentTime }; |
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void setTime( double theTime ) { currentTime = theTime; } |
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void incrTime( double dt ) { currentTime += dt; } |
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void decrTime( double dt ) { currentTime -= dt; } |
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double getTime( void ) { return currentTime; } |
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void wrapVector( double thePos[3] ); |
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void printMat3(double A[3][3]); |
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void printMat9(double A[9]); |
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double matDet3(double m[3][3]); |
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double matTrace3(double m[3][3]); |
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SimState* getConfiguration( void ) { return myConfiguration; } |
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void addProperty(GenericData* prop); |
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GenericData* getProperty(const string& propName); |
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vector<GenericData*> getProperties(); |
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int getSeed(void) { return seed; } |
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void setSeed(int theSeed) { seed = theSeed;} |
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private: |
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SimState* myConfiguration; |
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double origRcut, origEcr; |
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int boxIsInit, haveOrigRcut, haveOrigEcr; |
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void (*setFortranBoxSize) setFortranBoxList; |
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void (*notifyFortranCutOffs) notifyFortranCutOffList; |
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//Addtional Properties of SimInfo |
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map<string, GenericData*> properties; |
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}; |
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