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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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void setDefaultEcr( double theEcr ); |
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void setEcr( double theEcr, double theEst ); |
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void setDefaultEcr( double theEcr, double theEst ); |
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void checkCutOffs( void ); |
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double getRcut( void ) { return rCut; } |
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double getRlist( void ) { return rList; } |
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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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GenericData* getProperty(char* propName); |
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GenericData* getProperties() {return properties; } |
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int getSeed(void) { return seed; } |
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void setSeed(int theSeed) { seed = theSeed;} |
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void calcHmatInv( void ); |
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void calcBoxL(); |
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double calcMaxCutOff(); |
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void checkCutOffs( void ); |
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// private function to initialize the fortran side of the simulation |
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setFortranSim_TD setFsimulation; |
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notifyFortranCutOff_TD notifyFortranCutOffs; |
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//Addtional Properties of SimInfo |
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map<string, GenericData*> properties; |
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GenericData* properties; |
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}; |
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