| 12 |
|
GofRtheta::GofRtheta( char* key1, char* key2, int theNatoms, int theNbins ): |
| 13 |
|
PairCorrType( key1, key2, theNatoms, theNbins ) |
| 14 |
|
{ |
| 15 |
< |
int i; |
| 15 |
> |
int i, j; |
| 16 |
|
|
| 17 |
|
strcpy( corrType, "GofRtheta" ); |
| 18 |
|
|
| 19 |
< |
currHist = new int[nBins]; |
| 20 |
< |
currGofRtheta = new double[nBins]; |
| 21 |
< |
avgGofRtheta = new double[nBins]; |
| 22 |
< |
|
| 19 |
> |
currCosHist = new int*[nBins]; |
| 20 |
> |
currGofRtheta = new double*[nBins]; |
| 21 |
> |
avgGofRtheta = new double*[nBins]; |
| 22 |
> |
|
| 23 |
|
for(i=0;i<nBins;i++){ |
| 24 |
< |
currHist[i] = 0; |
| 25 |
< |
currGofRtheta[i] = 0.0; |
| 26 |
< |
avgGofRtheta[i] = 0.0; |
| 24 |
> |
currCosHist[i] = new int[nBins]; |
| 25 |
> |
currGofRtheta[i] = new double[nBins]; |
| 26 |
> |
avgGofRtheta[i] = new double[nBins]; |
| 27 |
> |
|
| 28 |
> |
for(j=0;j<nBins;j++){ |
| 29 |
> |
currCosHist[i][j] = 0; |
| 30 |
> |
currGofRtheta[i][j] = 0.0; |
| 31 |
> |
avgGofRtheta[i][j] = 0.0; |
| 32 |
> |
} |
| 33 |
|
} |
| 34 |
|
|
| 35 |
|
nFrames = 0; |
| 37 |
|
|
| 38 |
|
GofRtheta::~GofRtheta(){ |
| 39 |
|
|
| 40 |
< |
delete[] currHist; |
| 40 |
> |
int i; |
| 41 |
> |
|
| 42 |
> |
for(i=0;i<nBins;i++){ |
| 43 |
> |
delete[] currCosHist[i]; |
| 44 |
> |
delete[] currGofRtheta[i]; |
| 45 |
> |
delete[] avgGofRtheta[i]; |
| 46 |
> |
} |
| 47 |
> |
|
| 48 |
> |
delete[] currCosHist; |
| 49 |
|
delete[] currGofRtheta; |
| 50 |
|
delete[] avgGofRtheta; |
| 51 |
|
} |
| 52 |
|
|
| 53 |
|
void GofRtheta::correlate( double Rij[3], double dist, |
| 54 |
< |
double uHatI[3], double uHatJ[3] ){ |
| 55 |
< |
int bin; |
| 56 |
< |
|
| 54 |
> |
double uHatI[3], double uHatJ[3] ){ |
| 55 |
> |
int binR, binTheta, i; |
| 56 |
> |
double dot, cosTheta; |
| 57 |
> |
double halfNbins; |
| 58 |
> |
|
| 59 |
|
if( correlateMe ){ |
| 60 |
< |
|
| 61 |
< |
bin = (int)( dist / delR ); |
| 62 |
< |
if( bin < nBins )currHist[bin] += 2; |
| 63 |
< |
|
| 60 |
> |
|
| 61 |
> |
if( uHatI != NULL ){ |
| 62 |
> |
|
| 63 |
> |
dot= 0.0; |
| 64 |
> |
for(i=0;i<3;i++) |
| 65 |
> |
dot += Rij[i] * uHatI[i]; |
| 66 |
> |
|
| 67 |
> |
cosTheta = dot / dist; |
| 68 |
> |
|
| 69 |
> |
binR = (int)( dist / delR ); |
| 70 |
> |
if( binR < nBins ){ |
| 71 |
> |
|
| 72 |
> |
halfNbins = (nBins-1) * 0.5; |
| 73 |
> |
binTheta = (int)( (cosTheta * halfNbins) + halfNbins ); |
| 74 |
> |
|
| 75 |
> |
currCosHist[binR][binTheta] += 1; |
| 76 |
> |
} |
| 77 |
> |
} |
| 78 |
> |
else{ |
| 79 |
> |
|
| 80 |
> |
sprintf( painCave.errMsg, |
| 81 |
> |
"GofRtheta error: atom \"%s\" does not have a " |
| 82 |
> |
"directional component\n", |
| 83 |
> |
atom1 |
| 84 |
> |
); |
| 85 |
> |
painCave.isFatal = 1; |
| 86 |
> |
simError(); |
| 87 |
> |
} |
| 88 |
|
} |
| 89 |
|
} |
| 90 |
|
|
| 91 |
|
void GofRtheta::accumulateFrame( void ){ |
| 92 |
< |
int i; |
| 92 |
> |
int i,j; |
| 93 |
|
double rLower, rUpper, volSlice; |
| 94 |
|
double nIdeal; |
| 95 |
|
|
| 103 |
|
volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
| 104 |
|
nIdeal = volSlice * pairConstant; |
| 105 |
|
|
| 106 |
< |
currGofRtheta[i] = currHist[i] / nIdeal; |
| 107 |
< |
currHist[i] = 0; |
| 106 |
> |
for(j=0;j<nBins;j++){ |
| 107 |
> |
|
| 108 |
> |
currGofRtheta[i][j] = (currCosHist[i][j] / nIdeal); |
| 109 |
> |
currCosHist[i][j] = 0; |
| 110 |
|
|
| 111 |
< |
avgGofRtheta[i] += currGofRtheta[i]; |
| 111 |
> |
avgGofRtheta[i][j] += currGofRtheta[i][j]; |
| 112 |
> |
} |
| 113 |
|
} |
| 114 |
|
} |
| 115 |
|
|
| 116 |
|
|
| 117 |
|
void GofRtheta::writeCorr( char* outPrefix ){ |
| 118 |
|
|
| 119 |
< |
double rValue, corrValue; |
| 119 |
> |
double rValue, cosValue, deltaCos, corrValue; |
| 120 |
|
double rLower, rUpper, volSlice; |
| 121 |
|
double nIdeal; |
| 122 |
|
int i; |
| 138 |
|
simError(); |
| 139 |
|
} |
| 140 |
|
|
| 141 |
< |
outStream << "#rValue\tcorrValue\n"; |
| 141 |
> |
outStream << "#rValue; cosValue; corrValue\n"; |
| 142 |
|
|
| 100 |
– |
for(i=0;i<nBins;i++){ |
| 143 |
|
|
| 144 |
+ |
deltaCos = 2.0 / nBins; |
| 145 |
+ |
for(i=0;i<nBins;i++){ |
| 146 |
+ |
|
| 147 |
|
rValue = ( i + 0.5 ) * delR; |
| 148 |
< |
corrValue = avgGofRtheta[i] / nFrames; |
| 149 |
< |
|
| 150 |
< |
outStream << rValue << "\t" << corrValue << "\n"; |
| 148 |
> |
|
| 149 |
> |
for(j=0;j<nBins;j++){ |
| 150 |
> |
|
| 151 |
> |
cosValue = -1 + (j * deltaCos); |
| 152 |
> |
|
| 153 |
> |
corrValue = avgGofRtheta[i][j] / nFrames; |
| 154 |
> |
|
| 155 |
> |
outStream << rValue << "; " << cosValue << "; " << corrValue << "\n"; |
| 156 |
> |
} |
| 157 |
|
} |
| 158 |
|
|
| 159 |
|
outStream.close(); |
