62 |
|
virtual void preProcess(); |
63 |
|
void initalizeHistogram(); |
64 |
|
virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
65 |
– |
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 |
|
|