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mmeineke |
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#include <iostream> |
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#include <cstdlib> |
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#include <cstring> |
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mmeineke |
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#include <math.h> |
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mmeineke |
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#include "simError.h" |
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#include "PairCorrType.hpp" |
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PairCorrType::PairCorrType( char* key1, char* key2, int theNatoms, |
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int theNbins ){ |
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nBins = theNbins; |
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strcpy( atom1, key1 ); |
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strcpy( atom2, key2 ); |
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isSelfSelf = false; |
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if( !strcmp( atom1, atom2 ) ) isSelfSelf = true; |
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strcpy( corrType, "Donkey" ); |
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nAtoms = theNatoms; |
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if( (nAtoms <= 0) || (nBins <= 0) ){ |
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sprintf( painCave.errMsg, |
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"Pair Corr Type Error: nBins and nAtoms must be greater than 0\n" |
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" nBins = %d, nAtoms = %d\n", |
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nBins, nAtoms ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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mmeineke |
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isAtom1 = new bool[nAtoms]; |
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isAtom2 = new bool[nAtoms]; |
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jArray = NULL; |
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correlateMe = false; |
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isInitialized = false; |
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} |
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PairCorrType::~PairCorrType(){ |
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delete[] isAtom1; |
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delete[] isAtom2; |
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} |
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void PairCorrType::initCorr( double theLengthScale, atomName* theNames ){ |
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int i; |
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lengthScale = theLengthScale; |
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delR = lengthScale / nBins; |
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nAtoms1 = 0; |
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nAtoms2 = 0; |
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for( i=0; i<nAtoms; i++){ |
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isAtom1[i] = !strcmp( atom1, theNames[i].name ); |
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if( isAtom1[i] ) nAtoms1++; |
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isAtom2[i] = !strcmp( atom2, theNames[i].name ); |
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if( isAtom2[i] ) nAtoms2++; |
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} |
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if( !strcmp( atom1, "_ALL_" ) ){ |
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for(i=0;i<nAtoms;i++)isAtom1[i] = true; |
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nAtoms1 = nAtoms; |
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} |
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if( !strcmp( atom2, "_ALL_" ) ){ |
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for(i=0;i<nAtoms;i++)isAtom2[i] = true; |
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nAtoms2 = nAtoms; |
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} |
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if(!nAtoms1){ |
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sprintf( painCave.errMsg, |
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"\n" |
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"Atom \"%s\" was not found in the dump file by pair corelation:\n" |
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" %s < %s - %s >\n", |
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atom1, |
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corrType, |
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atom1, |
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atom2 ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if(!nAtoms2){ |
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sprintf( painCave.errMsg, |
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"\n" |
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"Atom \"%s\" was not found in the dump file by pair corelation:\n" |
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" %s < %s - %s >\n", |
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atom2, |
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corrType, |
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atom1, |
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atom2 ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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isInitialized = true; |
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} |
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void PairCorrType::setFrameVolume( double theVolume ){ |
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volume = theVolume; |
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if( isSelfSelf ) pairDensity = nAtoms1 * (nAtoms1 - 1) / volume; |
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else pairDensity = nAtoms1 * nAtoms2 / volume; |
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pairConstant = ( 4.0 * M_PI * pairDensity ) / 3.0; |
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} |
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bool PairCorrType::matchI( int i ){ |
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if( !isInitialized ){ |
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sprintf( painCave.errMsg, |
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"Attempt to MatchI in <%s of %s - %s> before identity arrays" |
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" were initialized.\n", |
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corrType, |
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atom1, |
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atom2 ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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identI = -1; |
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if( isAtom1[i] ){ |
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correlateMe = true; |
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identI = IS_A; |
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jArray = isAtom2; |
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return true; |
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} |
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if( isAtom2[i] ){ |
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correlateMe = true; |
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identI = IS_B; |
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jArray = isAtom1; |
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return true; |
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} |
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correlateMe = false; |
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jArray = NULL; |
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return false; |
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} |
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bool PairCorrType::matchJ( int j ){ |
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if( !isInitialized ){ |
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sprintf( painCave.errMsg, |
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"Attempt to MatchJ in <%s of %s - %s> before identity arrays" |
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" were initialized.\n", |
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corrType, |
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atom1, |
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atom2 ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if( correlateMe ){ |
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if( jArray[j] ) return true; |
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} |
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correlateMe = false; |
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jArray = NULL; |
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return false; |
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} |
