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gezelter |
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#include <iostream> |
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#include <fstream> |
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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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GofRtheta::GofRtheta( 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, j; |
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strcpy( corrType, "GofRtheta" ); |
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currCosHist = new int*[nBins]; |
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currGofRtheta = new double*[nBins]; |
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avgGofRtheta = new double*[nBins]; |
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for(i=0;i<nBins;i++){ |
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currCosHist[i] = new int[nBins]; |
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currGofRtheta[i] = new double[nBins]; |
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avgGofRtheta[i] = new double[nBins]; |
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for(j=0;j<nBins;j++){ |
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currCosHist[i][j] = 0; |
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currGofRtheta[i][j] = 0.0; |
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avgGofRtheta[i][j] = 0.0; |
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} |
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} |
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nFrames = 0; |
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} |
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GofRtheta::~GofRtheta(){ |
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int i; |
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for(i=0;i<nBins;i++){ |
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delete[] currCosHist[i]; |
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delete[] currGofRtheta[i]; |
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delete[] avgGofRtheta[i]; |
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} |
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delete[] currCosHist; |
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delete[] currGofRtheta; |
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delete[] avgGofRtheta; |
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} |
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void GofRtheta::correlate( double Rij[3], double dist, |
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double uHatI[3], double uHatJ[3] ){ |
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int binR, binTheta, i; |
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double dot, cosTheta; |
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double halfNbins; |
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if( correlateMe ){ |
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if( uHatI != NULL ){ |
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dot= 0.0; |
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for(i=0;i<3;i++) |
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dot += Rij[i] * uHatI[i]; |
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cosTheta = dot / dist; |
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binR = (int)( dist / delR ); |
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if( binR < nBins ){ |
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halfNbins = (nBins-1) * 0.5; |
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binTheta = (int)( (cosTheta * halfNbins) + halfNbins ); |
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currCosHist[binR][binTheta] += 1; |
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} |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"GofRtheta error: atom \"%s\" does not have a " |
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"directional component\n", |
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atom1 |
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); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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void GofRtheta::accumulateFrame( void ){ |
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int i,j; |
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double rLower, rUpper, volSlice; |
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double nIdeal; |
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nFrames++; |
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for(i=0;i<nBins;i++){ |
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rLower = i * delR; |
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rUpper = rLower + delR; |
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volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
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nIdeal = volSlice * pairConstant; |
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for(j=0;j<nBins;j++){ |
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currGofRtheta[i][j] = (currCosHist[i][j] / nIdeal); |
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currCosHist[i][j] = 0; |
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avgGofRtheta[i][j] += currGofRtheta[i][j]; |
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} |
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} |
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} |
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void GofRtheta::writeCorr( char* outPrefix ){ |
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double rValue, cosValue, deltaCos, corrValue; |
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double rLower, rUpper, volSlice; |
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double nIdeal; |
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int i, j; |
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char outName[200]; |
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sprintf( outName, |
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"%s-%s-%s.GofRtheta", |
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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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if( !outStream ){ |
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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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outStream << "#rValue; cosValue; corrValue\n"; |
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deltaCos = 2.0 / nBins; |
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for(i=0;i<nBins;i++){ |
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rValue = ( i + 0.5 ) * delR; |
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for(j=0;j<nBins;j++){ |
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cosValue = -1 + (j * deltaCos); |
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corrValue = avgGofRtheta[i][j] / nFrames; |
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outStream << rValue << "; " << cosValue << "; " << corrValue << "\n"; |
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} |
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} |
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outStream.close(); |
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} |
