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 |
+ |
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[] currHist; |
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 bin, 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 |
> |
bin = (int)( dist / delR ); |
70 |
> |
if( bin < nBins ){ |
71 |
> |
|
72 |
> |
halfNbins = (nBins-1) * 0.5; |
73 |
> |
binTheta = (int)( (dot * halfNbins) + halfNbins ); |
74 |
> |
|
75 |
> |
currCosHist[bin][binTheta] += 1; |
76 |
> |
} |
77 |
> |
} |
78 |
|
} |
79 |
|
} |
80 |
|
|
93 |
|
volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
94 |
|
nIdeal = volSlice * pairConstant; |
95 |
|
|
96 |
< |
currGofRtheta[i] = currHist[i] / nIdeal; |
97 |
< |
currHist[i] = 0; |
96 |
> |
for(j=0;j<nBins;j++){ |
97 |
> |
|
98 |
> |
currGofRtheta[i][j] = (currCosHist[i][j] / nIdeal) * nBins; |
99 |
> |
currCosHist[i][j] = 0; |
100 |
|
|
101 |
< |
avgGofRtheta[i] += currGofRtheta[i]; |
101 |
> |
avgGofRtheta[i][j] += currGofRtheta[i][j]; |
102 |
> |
} |
103 |
|
} |
104 |
|
} |
105 |
|
|
106 |
|
|
107 |
|
void GofRtheta::writeCorr( char* outPrefix ){ |
108 |
|
|
109 |
< |
double rValue, corrValue; |
109 |
> |
double rValue, cosValue, deltaCos, corrValue; |
110 |
|
double rLower, rUpper, volSlice; |
111 |
|
double nIdeal; |
112 |
|
int i; |
128 |
|
simError(); |
129 |
|
} |
130 |
|
|
131 |
< |
outStream << "#rValue\tcorrValue\n"; |
131 |
> |
outStream << "#rValue; cosValue; corrValue\n"; |
132 |
|
|
100 |
– |
for(i=0;i<nBins;i++){ |
133 |
|
|
134 |
+ |
deltaCos = 2.0 / nBins; |
135 |
+ |
for(i=0;i<nBins;i++){ |
136 |
+ |
|
137 |
|
rValue = ( i + 0.5 ) * delR; |
138 |
< |
corrValue = avgGofRtheta[i] / nFrames; |
139 |
< |
|
140 |
< |
outStream << rValue << "\t" << corrValue << "\n"; |
138 |
> |
|
139 |
> |
for(j=0;j<nBins;j++){ |
140 |
> |
|
141 |
> |
cosValue = -1 + (j * deltaCos); |
142 |
> |
|
143 |
> |
corrValue = avgGofRtheta[i] / nFrames; |
144 |
> |
|
145 |
> |
outStream << rValue << "; " << cosValue << "; " << corrValue << "\n"; |
146 |
> |
} |
147 |
|
} |
148 |
|
|
149 |
|
outStream.close(); |