| 47 |
|
class GofXyz : public RadialDistrFunc { |
| 48 |
|
|
| 49 |
|
public: |
| 50 |
< |
GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2); |
| 50 |
> |
GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins); |
| 51 |
|
|
| 52 |
– |
void setNRBins(int nbins) { |
| 53 |
– |
assert(nbins > 0); |
| 54 |
– |
nRBins_ = nbins; |
| 55 |
– |
deltaR_ = len_ / nRBins_; |
| 56 |
– |
|
| 57 |
– |
histogram_.resize(nRBins_); |
| 58 |
– |
for (int i = 0 ; i < nRBins_; ++i) { |
| 59 |
– |
histogram_[i].resize(nRBins_); |
| 60 |
– |
for(int j = 0; j < nRBins_; ++j) { |
| 61 |
– |
histogram_[i][j].resize(nRBins_); |
| 62 |
– |
} |
| 63 |
– |
} |
| 64 |
– |
} |
| 65 |
– |
|
| 52 |
|
int getNRBins() { |
| 53 |
|
return nRBins_; |
| 54 |
|
} |
| 55 |
|
|
| 70 |
– |
void setLength(double len) { |
| 71 |
– |
len_ = len; |
| 72 |
– |
deltaR_ = len_ /nRBins_; |
| 73 |
– |
} |
| 74 |
– |
|
| 56 |
|
double getLength() { |
| 57 |
|
return len_; |
| 58 |
|
} |
| 62 |
|
virtual void preProcess(); |
| 63 |
|
void initalizeHistogram(); |
| 64 |
|
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
| 84 |
– |
void processHistogram(); |
| 65 |
|
virtual void writeRdf(); |
| 66 |
|
|
| 67 |
+ |
Vector3d getMolCom(StuntDouble* sd); |
| 68 |
+ |
|
| 69 |
+ |
//virtual void validateSelection1(SelectionManager& sman); |
| 70 |
+ |
|
| 71 |
|
double len_; |
| 72 |
|
int nRBins_; |
| 73 |
|
double deltaR_; |
| 74 |
|
|
| 75 |
|
std::vector<std::vector<std::vector<int> > > histogram_; |
| 76 |
|
|
| 77 |
< |
int npairs_; |
| 77 |
> |
struct CoorSet { |
| 78 |
> |
Vector3d xaxis; |
| 79 |
> |
Vector3d yaxis; |
| 80 |
> |
Vector3d zaxis; |
| 81 |
> |
}; |
| 82 |
> |
|
| 83 |
> |
std::map<int, CoorSet> coorSets_; |
| 84 |
> |
std::vector<Molecule*> atom2Mol_; |
| 85 |
|
}; |
| 86 |
|
|
| 87 |
|
|
