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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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< |
#ifndef APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP |
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< |
#define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP |
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> |
#ifndef APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP |
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> |
#define APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP |
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#include "selection/SelectionEvaluator.hpp" |
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#include "selection/SelectionManager.hpp" |
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#include "applications/staticProps/StaticAnalyser.hpp" |
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#include "math/Vector3.hpp" |
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|
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namespace oopse { |
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|
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< |
class P2OrderParameter : public StaticAnalyser{ |
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> |
class BondOrderParameter : public StaticAnalyser{ |
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public: |
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P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2); |
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BondOrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, |
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> |
const std::string& sele2, double rCut, int lNumber ); |
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virtual void process(); |
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|
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private: |
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|
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struct OrderParam{ |
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RealType p2; |
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Vector3d director; |
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RealType angle; |
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}; |
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void writeP2(); |
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> |
|
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> |
void writeOrderParameter(); |
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> |
virtual void initalizeHistogram(); |
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virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
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virtual void processHistogram(); |
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|
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Snapshot* currentSnapshot_; |
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|
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std::string selectionScript1_; |
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std::string selectionScript2_; |
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SelectionManager seleMan1_; |
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SelectionManager seleMan2_; |
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> |
SelectionManager seleMan1_; |
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SelectionEvaluator evaluator1_; |
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< |
SelectionEvaluator evaluator2_; |
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> |
|
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> |
std::vector<Vector3d> neighbors_; |
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std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_; /**< each pair is used to define a vector, vector = first - second */ |
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std::vector<OrderParam> orderParams_; |
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|
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RealType rCut_; |
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int lNumber_; |
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int mSize_; |
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RealType* Q_l_; |
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RealType* W_l_; |
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RealType* WHat_l_; |
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}; |
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} |
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|
