1 |
mmeineke |
879 |
#include <iostream> |
2 |
|
|
#include <fstream> |
3 |
|
|
|
4 |
|
|
#include <cstring> |
5 |
|
|
#include <cmath> |
6 |
|
|
|
7 |
|
|
#include "simError.h" |
8 |
|
|
#include "PairCorrType.hpp" |
9 |
|
|
|
10 |
|
|
using namespace std; |
11 |
|
|
|
12 |
|
|
GofRomega::GofRomega( char* key1, char* key2, int theNatoms, int theNbins ): |
13 |
|
|
PairCorrType( key1, key2, theNatoms, theNbins ) |
14 |
|
|
{ |
15 |
|
|
int i, j; |
16 |
|
|
|
17 |
|
|
strcpy( corrType, "GofRomega" ); |
18 |
|
|
|
19 |
|
|
currCosHist = new int*[nBins]; |
20 |
|
|
currGofRomega = new double*[nBins]; |
21 |
|
|
avgGofRomega = new double*[nBins]; |
22 |
|
|
|
23 |
|
|
for(i=0;i<nBins;i++){ |
24 |
|
|
currCosHist[i] = new int[nBins]; |
25 |
|
|
currGofRomega[i] = new double[nBins]; |
26 |
|
|
avgGofRomega[i] = new double[nBins]; |
27 |
|
|
|
28 |
|
|
for(j=0;j<nBins;j++){ |
29 |
|
|
currCosHist[i][j] = 0; |
30 |
|
|
currGofRomega[i][j] = 0.0; |
31 |
|
|
avgGofRomega[i][j] = 0.0; |
32 |
|
|
} |
33 |
|
|
} |
34 |
|
|
|
35 |
|
|
nFrames = 0; |
36 |
|
|
} |
37 |
|
|
|
38 |
|
|
GofRomega::~GofRomega(){ |
39 |
|
|
|
40 |
|
|
int i; |
41 |
|
|
|
42 |
|
|
for(i=0;i<nBins;i++){ |
43 |
|
|
delete[] currCosHist[i]; |
44 |
|
|
delete[] currGofRomega[i]; |
45 |
|
|
delete[] avgGofRomega[i]; |
46 |
|
|
} |
47 |
|
|
|
48 |
mmeineke |
885 |
delete[] currCosHist; |
49 |
mmeineke |
879 |
delete[] currGofRomega; |
50 |
|
|
delete[] avgGofRomega; |
51 |
|
|
} |
52 |
|
|
|
53 |
|
|
void GofRomega::correlate( double Rij[3], double dist, |
54 |
|
|
double uHatI[3], double uHatJ[3] ){ |
55 |
|
|
int binR, binOmega, i; |
56 |
|
|
double dot, cosOmega; |
57 |
|
|
double halfNbins; |
58 |
|
|
|
59 |
|
|
if( correlateMe ){ |
60 |
|
|
|
61 |
|
|
if( uHatI != NULL ){ |
62 |
|
|
|
63 |
|
|
if( uHatJ != NULL ){ |
64 |
|
|
|
65 |
|
|
dot= 0.0; |
66 |
|
|
for(i=0;i<3;i++) |
67 |
|
|
dot += uHatJ[i] * uHatI[i]; |
68 |
|
|
|
69 |
|
|
cosOmega = dot; |
70 |
|
|
|
71 |
|
|
binR = (int)( dist / delR ); |
72 |
|
|
if( binR < nBins ){ |
73 |
|
|
|
74 |
|
|
halfNbins = (nBins-1) * 0.5; |
75 |
|
|
binOmega = (int)( (cosOmega * halfNbins) + halfNbins ); |
76 |
|
|
|
77 |
|
|
currCosHist[binR][binOmega] += 1; |
78 |
|
|
} |
79 |
|
|
} |
80 |
|
|
else{ |
81 |
|
|
|
82 |
|
|
sprintf( painCave.errMsg, |
83 |
|
|
"GofRomega error: atom \"%s\" does not have a " |
84 |
|
|
"directional component\n", |
85 |
|
|
atom2 |
86 |
|
|
); |
87 |
|
|
painCave.isFatal = 1; |
88 |
|
|
simError(); |
89 |
|
|
} |
90 |
|
|
} |
91 |
|
|
else{ |
92 |
|
|
|
93 |
|
|
sprintf( painCave.errMsg, |
94 |
|
|
"GofRomega error: atom \"%s\" does not have a " |
95 |
|
|
"directional component\n", |
96 |
|
|
atom1 |
97 |
|
|
); |
98 |
|
|
painCave.isFatal = 1; |
99 |
|
|
simError(); |
100 |
|
|
} |
101 |
|
|
} |
102 |
|
|
} |
103 |
|
|
|
104 |
|
|
|
105 |
|
|
|
106 |
|
|
void GofRomega::accumulateFrame( void ){ |
107 |
mmeineke |
885 |
int i,j; |
108 |
mmeineke |
879 |
double rLower, rUpper, volSlice; |
109 |
|
|
double nIdeal; |
110 |
|
|
|
111 |
|
|
nFrames++; |
112 |
|
|
|
113 |
|
|
for(i=0;i<nBins;i++){ |
114 |
|
|
|
115 |
|
|
rLower = i * delR; |
116 |
|
|
rUpper = rLower + delR; |
117 |
|
|
|
118 |
|
|
volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
119 |
|
|
nIdeal = volSlice * pairConstant; |
120 |
|
|
|
121 |
|
|
for(j=0;j<nBins;j++){ |
122 |
|
|
|
123 |
|
|
currGofRomega[i][j] = (currCosHist[i][j] / nIdeal); |
124 |
|
|
currCosHist[i][j] = 0; |
125 |
|
|
|
126 |
|
|
avgGofRomega[i][j] += currGofRomega[i][j]; |
127 |
|
|
} |
128 |
|
|
} |
129 |
|
|
} |
130 |
|
|
|
131 |
|
|
|
132 |
|
|
void GofRomega::writeCorr( char* outPrefix ){ |
133 |
|
|
|
134 |
|
|
double rValue, cosValue, deltaCos, corrValue; |
135 |
|
|
double rLower, rUpper, volSlice; |
136 |
|
|
double nIdeal; |
137 |
mmeineke |
885 |
int i,j; |
138 |
mmeineke |
879 |
char outName[200]; |
139 |
|
|
|
140 |
|
|
sprintf( outName, |
141 |
|
|
"%s-%s-%s.GofRomega", |
142 |
|
|
outPrefix, |
143 |
|
|
atom1, |
144 |
|
|
atom2 ); |
145 |
|
|
ofstream outStream( outName ); |
146 |
|
|
|
147 |
|
|
if( !outStream ){ |
148 |
|
|
|
149 |
|
|
sprintf( painCave.errMsg, |
150 |
|
|
"Error opening \"%s\" for output.\n", |
151 |
|
|
outName ); |
152 |
|
|
painCave.isFatal = 1; |
153 |
|
|
simError(); |
154 |
|
|
} |
155 |
|
|
|
156 |
|
|
outStream << "#rValue; cosValue; corrValue\n"; |
157 |
|
|
|
158 |
|
|
|
159 |
|
|
deltaCos = 2.0 / nBins; |
160 |
|
|
for(i=0;i<nBins;i++){ |
161 |
|
|
|
162 |
|
|
rValue = ( i + 0.5 ) * delR; |
163 |
|
|
|
164 |
|
|
for(j=0;j<nBins;j++){ |
165 |
|
|
|
166 |
|
|
cosValue = -1 + (j * deltaCos); |
167 |
|
|
|
168 |
|
|
corrValue = avgGofRomega[i][j] / nFrames; |
169 |
|
|
|
170 |
|
|
outStream << rValue << "; " << cosValue << "; " << corrValue << "\n"; |
171 |
|
|
} |
172 |
|
|
} |
173 |
|
|
|
174 |
|
|
outStream.close(); |
175 |
|
|
} |