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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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#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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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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double currentTime; // Used primarily for correlation Functions |
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int n_mol; // n_molecules; |
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Molecule* molecules; // the array of molecules |
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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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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 printMat9(double A[9]); |
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double matDet3(double m[3][3]); |
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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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private: |
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double origRcut, origEcr; |
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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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