| 46 |
|
#include "math/Vector3.hpp" |
| 47 |
|
|
| 48 |
|
namespace oopse { |
| 49 |
+ |
|
| 50 |
+ |
class BondOrderParameter : public StaticAnalyser{ |
| 51 |
+ |
public: |
| 52 |
+ |
BondOrderParameter(SimInfo* info, const std::string& filename, |
| 53 |
+ |
const std::string& sele, double rCut, int lNumber, int nbins); |
| 54 |
|
|
| 55 |
< |
class BondOrderParameter : public StaticAnalyser{ |
| 56 |
< |
public: |
| 52 |
< |
BondOrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, |
| 53 |
< |
const std::string& sele2, double rCut, int lNumber ); |
| 54 |
< |
virtual void process(); |
| 55 |
> |
virtual ~BondOrderParameter(); |
| 56 |
> |
virtual void process(); |
| 57 |
|
|
| 58 |
< |
private: |
| 58 |
> |
private: |
| 59 |
> |
|
| 60 |
> |
void writeOrderParameter(); |
| 61 |
> |
virtual void initalizeHistogram(); |
| 62 |
> |
virtual void collectHistogram(RealType Q_l, RealType W_l_hat); |
| 63 |
> |
virtual void processHistogram(); |
| 64 |
|
|
| 65 |
< |
struct OrderParam{ |
| 59 |
< |
RealType p2; |
| 60 |
< |
Vector3d director; |
| 61 |
< |
RealType angle; |
| 62 |
< |
}; |
| 63 |
< |
void writeP2(); |
| 65 |
> |
Snapshot* currentSnapshot_; |
| 66 |
|
|
| 67 |
< |
Snapshot* currentSnapshot_; |
| 68 |
< |
|
| 69 |
< |
std::string selectionScript1_; |
| 68 |
< |
SelectionManager seleMan1_; |
| 69 |
< |
SelectionEvaluator evaluator1_; |
| 67 |
> |
std::string selectionScript_; |
| 68 |
> |
SelectionManager seleMan_; |
| 69 |
> |
SelectionEvaluator evaluator_; |
| 70 |
|
|
| 71 |
< |
std::vector<Vector3d> neighbors_; |
| 72 |
< |
std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_; /**< each pair is used to define a vector, vector = first - second */ |
| 73 |
< |
std::vector<OrderParam> orderParams_; |
| 74 |
< |
|
| 75 |
< |
double rCut_; |
| 76 |
< |
int lNumber_; |
| 77 |
< |
}; |
| 71 |
> |
RealType rCut_; |
| 72 |
> |
int lNumber_; |
| 73 |
> |
int mSize_; |
| 74 |
> |
|
| 75 |
> |
RealType MaxQ_; |
| 76 |
> |
RealType deltaQ_; |
| 77 |
> |
|
| 78 |
> |
RealType MaxW_; |
| 79 |
> |
RealType deltaW_ |
| 80 |
> |
|
| 81 |
> |
std::vector<int> Q_histogram_; |
| 82 |
> |
std::vector<int> W_histogram_; |
| 83 |
> |
|
| 84 |
> |
}; |
| 85 |
|
} |
| 86 |
|
|
| 87 |
|
#endif |
