| 1 | /** \file points_model.h child class of SASmodel*/ |
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| 2 | |
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| 3 | #ifndef POINTSMODEL_H |
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| 4 | #define POINTSMODEL_H |
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| 5 | |
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| 6 | #include <vector> |
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| 7 | #include "tnt/tnt.h" |
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| 8 | #include <string> |
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| 9 | #include "Point3D.h" |
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| 10 | #include "iq.h" |
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| 11 | #include "sas_model.h" |
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| 12 | |
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| 13 | using namespace std; |
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| 14 | |
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| 15 | class PointsModel : public SASModel{ |
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| 16 | public: |
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| 17 | PointsModel(); |
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| 18 | virtual ~PointsModel(); |
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| 19 | |
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| 20 | void CalculateIQ(IQ *iq); |
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| 21 | double CalculateIQ(double q); |
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| 22 | double CalculateIQError(double q); |
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| 23 | |
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| 24 | // Old lengthy 2D simulation (unchecked) |
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| 25 | void CalculateIQ_2D(IQ *iq,double phi); |
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| 26 | double CalculateIQ_2D(double qx, double qy); |
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| 27 | |
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| 28 | // Fast 2D simulation |
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| 29 | double CalculateIQ_2D(const vector<Point3D>&, double qx, double qy); |
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| 30 | double CalculateIQ_2D_Error(const vector<Point3D>&, double qx, double qy); |
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| 31 | |
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| 32 | //given a set of points, calculate distance correlation |
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| 33 | //function, and return the max dist |
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| 34 | double DistDistribution(const vector<Point3D>&); |
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| 35 | void DistDistributionXY(const vector<Point3D>&); |
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| 36 | |
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| 37 | Array2D<double> GetPr(); |
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| 38 | void OutputPR(const std::string &); |
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| 39 | void OutputPR_XY(const std::string &); |
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| 40 | |
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| 41 | virtual int GetPoints(Point3DVector &) = 0; |
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| 42 | void OutputPDB(const vector<Point3D>&,const char*); |
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| 43 | |
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| 44 | //will be used in calculating P(r), the maximum distance |
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| 45 | virtual double GetDimBound() = 0; |
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| 46 | //will be used to determin the maximum distance for |
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| 47 | //several pointsmodel instances |
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| 48 | virtual vector<double> GetCenter(); |
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| 49 | |
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| 50 | protected: |
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| 51 | double CalculateRstep(int num_points, double rmax); |
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| 52 | double rmax_, rstep_,cormax_,cormax_xy_; |
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| 53 | int r_grids_num_; |
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| 54 | vector<double> center_; |
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| 55 | |
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| 56 | private: |
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| 57 | Array2D<double> pr_,pr_xy_; |
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| 58 | vector<double> product_sld_; |
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| 59 | }; |
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| 60 | |
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| 61 | #endif |
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