48 |
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49 |
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GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
50 |
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: RadialDistrFunc(info, filename, sele1, sele2){ |
51 |
+ |
setOutputName(getPrefix(filename) + ".gxyz"); |
52 |
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53 |
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} |
54 |
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55 |
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56 |
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void GofXyz::preProcess() { |
57 |
< |
|
57 |
> |
/* |
58 |
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for (int i = 0; i < avgGofr_.size(); ++i) { |
59 |
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std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0); |
60 |
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} |
61 |
+ |
*/ |
62 |
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} |
63 |
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|
64 |
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void GofXyz::initalizeHistogram() { |
65 |
+ |
/* |
66 |
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npairs_ = 0; |
67 |
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for (int i = 0; i < histogram_.size(); ++i) |
68 |
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std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
69 |
+ |
*/ |
70 |
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} |
71 |
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72 |
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73 |
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void GofXyz::processHistogram() { |
74 |
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|
75 |
+ |
/* |
76 |
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double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
77 |
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double pairDensity = npairs_ /volume; |
78 |
< |
double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0; |
78 |
> |
double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
79 |
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|
80 |
|
for(int i = 0 ; i < histogram_.size(); ++i){ |
81 |
|
|
88 |
|
avgGofr_[i][j] += histogram_[i][j] / nIdeal; |
89 |
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} |
90 |
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} |
91 |
< |
|
91 |
> |
*/ |
92 |
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} |
93 |
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94 |
|
void GofXyz::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { |
95 |
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|
96 |
+ |
/* |
97 |
|
if (sd1 == sd2) { |
98 |
|
return; |
99 |
|
} |
113 |
|
++histogram_[whichRBin][whichThetaBin]; |
114 |
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|
115 |
|
++npairs_; |
116 |
+ |
*/ |
117 |
|
} |
118 |
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119 |
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void GofXyz::writeRdf() { |
130 |
|
double y = deltaR_ * (j+ 0.5); |
131 |
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|
132 |
|
for(int k = 0;k < histogram_[i].size(); ++k) { |
133 |
< |
double z = deltaR_ * (k + 0.5); |
134 |
< |
rdfStream << x << "\t" << y << "\t" << z << "\t" << histogram_[i][j][k]/nProcessed_ << "\n"; |
133 |
> |
double z = deltaR_ * (k + 0.5); |
134 |
> |
rdfStream << x << "\t" << y << "\t" << z << "\t" << histogram_[i][j][k]/nProcessed_ << "\n"; |
135 |
> |
} |
136 |
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} |
137 |
|
} |
138 |
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