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#include <iostream> |
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#include <fstream> |
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|
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#include <cstring> |
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#include <cmath> |
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|
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#include "simError.h" |
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#include "PairCorrType.hpp" |
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|
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using namespace std; |
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|
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GofR::GofR( char* key1, char* key2, int theNatoms, int theNbins ): |
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PairCorrType( key1, key2, theNatoms, theNbins ) |
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{ |
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int i; |
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|
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strcpy( corrType, "GofR" ); |
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|
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currHist = new int[nBins]; |
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currGofR = new double[nBins]; |
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avgGofR = new double[nBins]; |
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|
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for(i=0;i<nBins;i++){ |
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currHist[i] = 0; |
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currGofR[i] = 0.0; |
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avgGofR[i] = 0.0; |
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} |
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|
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nFrames = 0; |
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} |
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|
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GofR::~GofR(){ |
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|
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delete[] currHist; |
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delete[] currGofR; |
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delete[] avgGofR; |
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} |
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|
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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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if( correlateMe ){ |
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|
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bin = (int)( dist / delR ); |
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if( bin < nBins )currHist[bin] += 2; |
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|
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} |
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} |
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|
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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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double nIdeal; |
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|
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nFrames++; |
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|
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for(i=0;i<nBins;i++){ |
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|
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rLower = i * delR; |
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rUpper = rLower + delR; |
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|
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volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
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nIdeal = volSlice * pairConstant; |
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|
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currGofR[i] = currHist[i] / nIdeal; |
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currHist[i] = 0; |
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|
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avgGofR[i] += currGofR[i]; |
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} |
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} |
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|
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|
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void GofR::writeCorr( char* outPrefix ){ |
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|
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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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|
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sprintf( outName, |
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"%s-%s-%s.GofR", |
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outPrefix, |
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atom1, |
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atom2 ); |
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ofstream outStream( outName ); |
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|
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if( !outStream ){ |
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|
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sprintf( painCave.errMsg, |
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"Error opening \"%s\" for output.\n", |
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outName ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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outStream << "#rValue\tcorrValue\n"; |
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|
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for(i=0;i<nBins;i++){ |
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|
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rValue = ( i + 0.5 ) * delR; |
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corrValue = avgGofR[i] / nFrames; |
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|
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outStream << rValue << "\t" << corrValue << "\n"; |
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} |
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|
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outStream.close(); |
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} |
