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mmeineke |
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#ifndef __ALLCORR_H__ |
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#define __ALLCORR_H__ |
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#include <vector> |
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3include "SimInfo.hpp" |
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#include "PairCorrList.hpp" |
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#include "PairCorrType.hpp" |
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#include "ReadWrite.hpp" |
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class AllCorr { |
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public: |
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AllCorr(); |
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~AllCorr(); |
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void setNbins( theNbins ); |
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void setPairCorrList( vector <PairCorrList> &theList ); |
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void setFrames( SimInfo* theInfoArray, int theNframes, |
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DumpReader* theReader ); |
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void setMaxLength( double theLength ); |
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void initCorrelations( char* theOutPrefix, bool theIsSeparateOut, |
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bool theHavePairCorrs, |
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bool theHaveStaticCorrs ); |
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void calcCorrelations( void ); |
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protected: |
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bool matchI(int i); |
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bool matchJ(int j); |
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void setFrameVolume( double theVolume ); |
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void pairCorrelate( double[3] Rij, double dist, |
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double[3] uHatI, double[3] uHatJ ); |
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void accumulateFrame( void ); |
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void writeCorrs( void ); |
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PairCorrType **pairCorrs; |
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int nPairs; |
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int nBins; |
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int nAtoms; |
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SimInfo* infoArray; |
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int nFrames; |
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DumpReader* reader; |
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double maxLength; |
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bool haveFrames; |
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bool haveLength; |
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bool pairCorrSet; |
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bool havePairCorrs; |
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bool havestaticCorrs; |
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bool isSeparateOut; |
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bool haveNbins; |
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char outPrefix[1000]; |
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}; |
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#endif |
