47 |
|
class GofXyz : public RadialDistrFunc { |
48 |
|
|
49 |
|
public: |
50 |
< |
GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins); |
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 |
|
int getNRBins() { |
54 |
|
return nRBins_; |
64 |
|
void initalizeHistogram(); |
65 |
|
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
66 |
|
virtual void writeRdf(); |
66 |
– |
|
67 |
– |
Vector3d getMolCom(StuntDouble* sd); |
67 |
|
|
68 |
|
//virtual void validateSelection1(SelectionManager& sman); |
69 |
|
|
70 |
|
double len_; |
71 |
+ |
double halfLen_; |
72 |
|
int nRBins_; |
73 |
|
double deltaR_; |
74 |
+ |
|
75 |
+ |
SelectionEvaluator evaluator3_; |
76 |
+ |
SelectionManager seleMan3_; |
77 |
|
|
78 |
|
std::vector<std::vector<std::vector<int> > > histogram_; |
79 |
|
|
80 |
< |
struct CoorSet { |
78 |
< |
Vector3d xaxis; |
79 |
< |
Vector3d yaxis; |
80 |
< |
Vector3d zaxis; |
81 |
< |
}; |
80 |
> |
std::map<int, RotMat3x3d> rotMats_; |
81 |
|
|
83 |
– |
std::map<int, CoorSet> coorSets_; |
84 |
– |
std::vector<Molecule*> atom2Mol_; |
82 |
|
}; |
83 |
|
|
84 |
|
|