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#include "GenericData.hpp" |
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//#include "Minimizer.hpp" |
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//#include "OOPSEMinimizer.hpp" |
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< |
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double roundMe( double x ); |
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class OOPSEMinimizer; |
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class SimInfo{ |
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int useReactionField; |
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int useGB; |
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int useEAM; |
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int useMolecularCutoffs; |
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bool useInitXSstate; |
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double orthoTolerance; |
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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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vector<double> mfact; |
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int ngroup; |
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vector<int> groupList; |
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vector<int> groupStart; |
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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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< |
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> |
int getTotIntegrableObjects(); |
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void setBox( double newBox[3] ); |
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void setBoxM( double newBox[3][3] ); |
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void getBoxM( double theBox[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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//vector<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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}; |
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void getFortranGroupArray(SimInfo* info, vector<double>& mfact, int& ngroup, |
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vector<int>& groupList, vector<int>& groupStart); |
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#endif |
