| 41 |
|
#ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP |
| 42 |
|
#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP |
| 43 |
|
|
| 44 |
< |
#include "application/staticProps/RadialDistrFunc.hpp" |
| 44 |
> |
#include "applications/staticProps/RadialDistrFunc.hpp" |
| 45 |
|
namespace oopse { |
| 46 |
|
|
| 47 |
< |
class GofXyz : public RadialDistrFunc { |
| 47 |
> |
class GofXyz : public RadialDistrFunc { |
| 48 |
|
|
| 49 |
< |
public: |
| 50 |
< |
GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2); |
| 49 |
> |
public: |
| 50 |
> |
GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, |
| 51 |
> |
const std::string& sele2, const std::string& sele3,double len, int nrbins); |
| 52 |
|
|
| 53 |
< |
void setNRBins(int nbins) { |
| 54 |
< |
assert(nbins > 0); |
| 55 |
< |
nRBins_ = nbins; |
| 56 |
< |
deltaR_ = len_ / nRBins_; |
| 57 |
< |
|
| 58 |
< |
histogram_.resize(nRBins_); |
| 59 |
< |
for (int i = 0 ; i < nRBins_; ++i) { |
| 60 |
< |
histogram_[i].resize(nRBins_); |
| 61 |
< |
for(int j = 0; j < nRBins_; ++j) { |
| 61 |
< |
histogram_[i][j].resize(nRBins_); |
| 62 |
< |
} |
| 63 |
< |
} |
| 64 |
< |
} |
| 53 |
> |
int getNRBins() { |
| 54 |
> |
return nRBins_; |
| 55 |
> |
} |
| 56 |
> |
|
| 57 |
> |
double getLength() { |
| 58 |
> |
return len_; |
| 59 |
> |
} |
| 60 |
> |
|
| 61 |
> |
private: |
| 62 |
|
|
| 63 |
+ |
virtual void preProcess(); |
| 64 |
+ |
void initalizeHistogram(); |
| 65 |
+ |
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
| 66 |
+ |
virtual void writeRdf(); |
| 67 |
|
|
| 68 |
< |
private: |
| 68 |
> |
//virtual void validateSelection1(SelectionManager& sman); |
| 69 |
> |
|
| 70 |
> |
double len_; |
| 71 |
> |
double halfLen_; |
| 72 |
> |
int nRBins_; |
| 73 |
> |
double deltaR_; |
| 74 |
|
|
| 75 |
< |
virtual void preProcess(); |
| 76 |
< |
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
| 71 |
< |
void processHistogram(); |
| 72 |
< |
virtual void writeRdf(); |
| 73 |
< |
|
| 74 |
< |
double len_; |
| 75 |
< |
int nRBins_; |
| 76 |
< |
double deltaR_; |
| 75 |
> |
SelectionEvaluator evaluator3_; |
| 76 |
> |
SelectionManager seleMan3_; |
| 77 |
|
|
| 78 |
< |
std::vector<std::vector<std::vector<int> > > histogram_; |
| 78 |
> |
std::vector<std::vector<std::vector<int> > > histogram_; |
| 79 |
|
|
| 80 |
< |
int npairs_; |
| 81 |
< |
}; |
| 80 |
> |
std::map<int, RotMat3x3d> rotMats_; |
| 81 |
|
|
| 82 |
+ |
}; |
| 83 |
|
|
| 84 |
+ |
|
| 85 |
|
} |
| 86 |
|
#endif |
| 87 |
|
|
