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#include <stdlib.h> |
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#include <math.h> |
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#include <vector> |
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#include "simError.h" |
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#include "AllCorr.hpp" |
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haveLength = true; |
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} |
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void AllCorr::setNbins( double theNbins ){ |
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void AllCorr::setNbins( int theNbins ){ |
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nBins = theNbins; |
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haveNbins = true; |
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} |
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} |
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theList.sort(); |
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nPairs = (int)theList.size(); |
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pairCorrs = new PairCorrType*[nPairs]; |
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pairCorrs[i] = new GofR(pair1, pair2, nAtoms, nBins); |
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break; |
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case gofrTheta: |
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pairCorrs[i] = new GofRtheta(pair1, pair2, nAtoms, nBins); |
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break; |
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case gofrOmega: |
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pairCorrs[i] = new GofRomega(pair1, pair2, nAtoms, nBins); |
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break; |
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default: |
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sprintf( painCave.errMsg, |
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bool theHavePairCorrs, |
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bool theHaveStaticCorrs ){ |
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int i; |
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atomName* theNames = new atomNames[nAtoms]; |
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atomName* theNames = new atomName[nAtoms]; |
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havePairCorrs = theHavePairCorrs; |
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haveStaticCorrs = theHaveStaticCorrs; |
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} |
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for(i=0;i<nPairs;i++){ |
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pairCorrs[i]->initCoor(maxLength, theNames ); |
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pairCorrs[i]->initCorr(maxLength, theNames ); |
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} |
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} |
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void AllCorr::calcCorrelations(){ |
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SimInfor* currInfo; |
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SimInfo* currInfo; |
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int i,j,k,l; |
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double rij[3], rDist, uHatI[3], uHatJ[3]; |
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double* grndOut = NULL; |
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// calc rdist and rij; |
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currInfo->atoms[i]->getPos( ri ); |
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currInfo->wrapVector( ri ); |
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currInfo->atoms[i]->getPos( rj ); |
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currInfo->wrapVector( rj ); |
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currInfo->atoms[j]->getPos( rj ); |
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for(l=0;l<3;l++) |
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rij[l] = rj[l] - ri[l]; |
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currInfo->wrapVector( rij ); |
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dSqr=0; |
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for(l=0;l<3;l++) |
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dSqr += rj[l] * rj[l]; |
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dSqr += rij[l] * rij[l]; |
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rDist = sqrt( dSqr ); |
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if( currInfo->atoms[i]->isDirectional() ){ |
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dAtom = (directionalAtom*)currInfo->atoms[i]; |
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dAtom = (DirectionalAtom*)currInfo->atoms[i]; |
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dAtom->getU( uHatI ); |
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if( currInfo->atoms[j]->isDirectional() ){ |
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dAtom = (directionalAtom*)currInfo->atoms[j]; |
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dAtom = (DirectionalAtom*)currInfo->atoms[j]; |
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dAtom->getU( uHatJ ); |
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this->pairCorrelate( rij, rDist, uHatI, uHatJ ); |
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} |
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else if( currInfo->atoms[j]->isDirectional() ){ |
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dAtom = (directionalAtom*)currInfo->atoms[j]; |
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dAtom = (DirectionalAtom*)currInfo->atoms[j]; |
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dAtom->getU( uHatJ ); |
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this->pairCorrelate( rij, rDist, grndOut, uHatJ ); |
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return result; |
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} |
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void AllCorr::pairCorrelate( double[3] Rij, double dist, |
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double[3] uHatI, double[3] uHatJ ){ |
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void AllCorr::pairCorrelate( double Rij[3], double dist, |
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double uHatI[3], double uHatJ[3] ){ |
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int i; |
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for(i=0;i<nPairs;i++) |
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pairCorrs[i]->correlate( Rij, dist, uHatI, uHatj ); |
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pairCorrs[i]->correlate( Rij, dist, uHatI, uHatJ ); |
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} |
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void AllCorr::setFrameVolume( double theVolume ){ |
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if( havePairCorrs ){ |
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for(i=0;i<nPair;i++) |
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for(i=0;i<nPairs;i++) |
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pairCorrs[i]->accumulateFrame(); |
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} |
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if( havePairCorrs ){ |
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for(i=0;i<nPairs;i++) |
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pairCorrs[i]->writeCorrs( outPrefix ); |
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pairCorrs[i]->writeCorr( outPrefix ); |
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} |
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if( haveStaticCorrs ){ |