| 41 |
|
|
| 42 |
|
#include <algorithm> |
| 43 |
|
#include <fstream> |
| 44 |
< |
#include "applications/staticProps/GofRAngle2.hpp" |
| 44 |
> |
#include "applications/staticProps/GofAngle2.hpp" |
| 45 |
|
#include "utils/simError.h" |
| 46 |
|
|
| 47 |
|
namespace oopse { |
| 48 |
|
|
| 49 |
< |
GofRAngle2::GofRAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
| 50 |
< |
: RadialDistrFunc(info, filename, sele1, sele2){ |
| 49 |
> |
GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, |
| 50 |
> |
const std::string& sele2, int nangleBins) |
| 51 |
> |
: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) { |
| 52 |
|
|
| 53 |
+ |
setOutputName(getPrefix(filename) + ".gto"); |
| 54 |
+ |
|
| 55 |
+ |
deltaCosAngle_ = 2.0 / nAngleBins_; |
| 56 |
+ |
|
| 57 |
+ |
histogram_.resize(nAngleBins_); |
| 58 |
+ |
avgGofr_.resize(nAngleBins_); |
| 59 |
+ |
for (int i = 0 ; i < nAngleBins_; ++i) { |
| 60 |
+ |
histogram_[i].resize(nAngleBins_); |
| 61 |
+ |
avgGofr_[i].resize(nAngleBins_); |
| 62 |
+ |
} |
| 63 |
+ |
|
| 64 |
|
} |
| 65 |
|
|
| 66 |
|
|
| 67 |
< |
void GofRAngle2::preProcess() { |
| 67 |
> |
void GofAngle2::preProcess() { |
| 68 |
|
|
| 69 |
|
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 70 |
|
std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0); |
| 71 |
|
} |
| 72 |
|
} |
| 73 |
|
|
| 74 |
< |
void GofRAngle2::initalizeHistogram() { |
| 74 |
> |
void GofAngle2::initalizeHistogram() { |
| 75 |
|
npairs_ = 0; |
| 76 |
|
for (int i = 0; i < histogram_.size(); ++i) |
| 77 |
|
std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
| 78 |
|
} |
| 79 |
|
|
| 80 |
|
|
| 81 |
< |
void GofRAngle2::processHistogram() { |
| 81 |
> |
void GofAngle2::processHistogram() { |
| 82 |
|
|
| 83 |
|
//std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>) |
| 84 |
|
|
| 85 |
|
} |
| 86 |
|
|
| 87 |
< |
void GofRAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { |
| 87 |
> |
void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) { |
| 88 |
|
|
| 89 |
|
if (sd1 == sd2) { |
| 90 |
|
return; |
| 113 |
|
++npairs_; |
| 114 |
|
} |
| 115 |
|
|
| 116 |
< |
void GofRAngle::writeRdf() { |
| 116 |
> |
void GofAngle2::writeRdf() { |
| 117 |
|
std::ofstream rdfStream(outputFilename_.c_str()); |
| 118 |
|
if (rdfStream.is_open()) { |
| 119 |
|
rdfStream << "#radial distribution function\n"; |
| 120 |
|
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 121 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 122 |
< |
rdfStream << "#r\tcorrValue\n"; |
| 122 |
> |
rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
| 123 |
|
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 124 |
|
double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
| 125 |
|
|
| 126 |
|
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
| 127 |
< |
double cosAngle2 = -1.0 + (i + 0.5)*deltaCosAngle_; |
| 128 |
< |
rdfStream << cosAngle1 << "\t" << cosAngle2 << "\t" << avgGofr_[i][j]/nProcessed_ << "\n"; |
| 127 |
> |
double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
| 128 |
> |
rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
| 129 |
|
} |
| 130 |
+ |
|
| 131 |
+ |
rdfStream << "\n"; |
| 132 |
|
} |
| 133 |
|
|
| 134 |
|
} else { |
| 135 |
|
|
| 136 |
< |
|
| 136 |
> |
sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str()); |
| 137 |
> |
painCave.isFatal = 1; |
| 138 |
> |
simError(); |
| 139 |
|
} |
| 140 |
|
|
| 141 |
|
rdfStream.close(); |
