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 |
|
|