| 1 |
#include <iostream> |
| 2 |
#include <cstdlib> |
| 3 |
#include <cstring> |
| 4 |
#include <math.h> |
| 5 |
|
| 6 |
#include "simError.h" |
| 7 |
#include "PairCorrType.hpp" |
| 8 |
|
| 9 |
|
| 10 |
PairCorrType::PairCorrType( char* key1, char* key2, int theNatoms, |
| 11 |
int theNbins ){ |
| 12 |
|
| 13 |
nBins = theNbins; |
| 14 |
|
| 15 |
strcpy( atom1, key1 ); |
| 16 |
strcpy( atom2, key2 ); |
| 17 |
|
| 18 |
isSelfSelf = false; |
| 19 |
if( !strcmp( atom1, atom2 ) ) isSelfSelf = true; |
| 20 |
|
| 21 |
strcpy( corrType, "Donkey" ); |
| 22 |
|
| 23 |
nAtoms = theNatoms; |
| 24 |
|
| 25 |
isAtom1 = new bool[nAtoms]; |
| 26 |
isAtom2 = new bool[nAtoms]; |
| 27 |
|
| 28 |
jArray = NULL; |
| 29 |
|
| 30 |
correlateMe = false; |
| 31 |
isInitialized = false; |
| 32 |
|
| 33 |
} |
| 34 |
|
| 35 |
PairCorrType::~PairCorrType(){ |
| 36 |
|
| 37 |
delete[] isAtom1; |
| 38 |
delete[] isAtom2; |
| 39 |
|
| 40 |
} |
| 41 |
|
| 42 |
void PairCorrType::initCorr( double theLengthScale, atomName* theNames ){ |
| 43 |
int i; |
| 44 |
|
| 45 |
lengthScale = theLengthScale; |
| 46 |
delR = lengthScale / nBins; |
| 47 |
|
| 48 |
nAtoms1 = 0; |
| 49 |
nAtoms2 = 0; |
| 50 |
|
| 51 |
for( i=0; i<nAtoms; i++){ |
| 52 |
|
| 53 |
isAtom1[i] = !strcmp( atom1, theNames[i].name ); |
| 54 |
if( isAtom1[i] ) nAtoms1++; |
| 55 |
isAtom2[i] = !strcmp( atom2, theNames[i].name ); |
| 56 |
if( isAtom2[i] ) nAtoms2++; |
| 57 |
} |
| 58 |
|
| 59 |
if( !strcmp( atom1, "_ALL_" ) ){ |
| 60 |
for(i=0;i<nAtoms;i++)isAtom1[i] = true; |
| 61 |
nAtoms1 = nAtoms; |
| 62 |
} |
| 63 |
|
| 64 |
if( !strcmp( atom2, "_ALL_" ) ){ |
| 65 |
for(i=0;i<nAtoms;i++)isAtom2[i] = true; |
| 66 |
nAtoms2 = nAtoms; |
| 67 |
} |
| 68 |
|
| 69 |
if(!nAtoms1){ |
| 70 |
sprintf( painCave.errMsg, |
| 71 |
"\n" |
| 72 |
"Atom \"%s\" was not found in the dump file by pair corelation:\n" |
| 73 |
" %s < %s - %s >\n", |
| 74 |
atom1, |
| 75 |
corrType, |
| 76 |
atom1, |
| 77 |
atom2 ); |
| 78 |
painCave.isFatal = 1; |
| 79 |
simError(); |
| 80 |
} |
| 81 |
|
| 82 |
if(!nAtoms2){ |
| 83 |
sprintf( painCave.errMsg, |
| 84 |
"\n" |
| 85 |
"Atom \"%s\" was not found in the dump file by pair corelation:\n" |
| 86 |
" %s < %s - %s >\n", |
| 87 |
atom2, |
| 88 |
corrType, |
| 89 |
atom1, |
| 90 |
atom2 ); |
| 91 |
painCave.isFatal = 1; |
| 92 |
simError(); |
| 93 |
} |
| 94 |
|
| 95 |
isInitialized = true; |
| 96 |
} |
| 97 |
|
| 98 |
void PairCorrType::setFrameVolume( double theVolume ){ |
| 99 |
|
| 100 |
volume = theVolume; |
| 101 |
|
| 102 |
if( isSelfSelf ) pairDensity = nAtoms1 * (nAtoms1 - 1) / volume; |
| 103 |
else pairDensity = nAtoms1 * nAtoms2 / volume; |
| 104 |
|
| 105 |
pairConstant = ( 4.0 * M_PI * pairDensity ) / 3.0; |
| 106 |
|
| 107 |
} |
| 108 |
|
| 109 |
bool PairCorrType::matchI( int i ){ |
| 110 |
|
| 111 |
if( !isInitialized ){ |
| 112 |
sprintf( painCave.errMsg, |
| 113 |
"Attempt to MatchI in <%s of %s - %s> before identity arrays" |
| 114 |
" were initialized.\n", |
| 115 |
corrType, |
| 116 |
atom1, |
| 117 |
atom2 ); |
| 118 |
painCave.isFatal = 1; |
| 119 |
simError(); |
| 120 |
} |
| 121 |
|
| 122 |
identI = -1; |
| 123 |
|
| 124 |
if( isAtom1[i] ){ |
| 125 |
|
| 126 |
correlateMe = true; |
| 127 |
identI = IS_A; |
| 128 |
jArray = isAtom2; |
| 129 |
return true; |
| 130 |
} |
| 131 |
|
| 132 |
if( isAtom2[i] ){ |
| 133 |
|
| 134 |
correlateMe = true; |
| 135 |
identI = IS_B; |
| 136 |
jArray = isAtom1; |
| 137 |
return true; |
| 138 |
} |
| 139 |
|
| 140 |
correlateMe = false; |
| 141 |
jArray = NULL; |
| 142 |
return false; |
| 143 |
} |
| 144 |
|
| 145 |
bool PairCorrType::matchJ( int j ){ |
| 146 |
|
| 147 |
if( !isInitialized ){ |
| 148 |
sprintf( painCave.errMsg, |
| 149 |
"Attempt to MatchJ in <%s of %s - %s> before identity arrays" |
| 150 |
" were initialized.\n", |
| 151 |
corrType, |
| 152 |
atom1, |
| 153 |
atom2 ); |
| 154 |
painCave.isFatal = 1; |
| 155 |
simError(); |
| 156 |
} |
| 157 |
|
| 158 |
if( correlateMe ){ |
| 159 |
|
| 160 |
if( jArray[j] ) return true; |
| 161 |
} |
| 162 |
|
| 163 |
correlateMe = false; |
| 164 |
jArray = NULL; |
| 165 |
return false; |
| 166 |
|
| 167 |
} |
