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#include <cstring> |
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#include <cmath> |
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+ |
#include "simError.h" |
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#include "PairCorrType.hpp" |
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using namespace std; |
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delete[] avgGofR; |
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} |
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< |
void GofR::correlate( double[3] Rij, double dist, |
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double[3] uHatI, double[3] uHatJ ){ |
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> |
void GofR::correlate( double Rij[3], double dist, |
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> |
double uHatI[3], double uHatJ[3] ){ |
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int bin; |
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< |
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> |
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if( correlateMe ){ |
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bin = (int)( dist / delR ); |
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void GofR::accumulateFrame( void ){ |
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int i; |
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double rLower, rUpper, volSlice; |
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< |
int nIdeal; |
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> |
double nIdeal; |
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nFrames++; |
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rLower = i * delR; |
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rUpper = rLower + delR; |
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< |
volSlice = pow( rUpper, 3.0 ) - pow( rLower, 3.0 ); |
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> |
volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
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nIdeal = volSlice * pairConstant; |
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currGofR[i] = currHist[i] / nIdeal; |
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void GofR::writeCorr( char* outPrefix ){ |
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double rValue, corrValue; |
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+ |
double rLower, rUpper, volSlice; |
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+ |
double nIdeal; |
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int i; |
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char outName[200]; |
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simError(); |
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} |
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| 98 |
< |
outStream << "#rValue\tcorrValue\n" |
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> |
outStream << "#rValue\tcorrValue\n"; |
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for(i=0;i<nBins;i++){ |
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< |
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| 101 |
> |
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rValue = ( i + 0.5 ) * delR; |
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corrValue = avgGofR[i] / nFrames; |
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