ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalccostrafo411magnetic_scattrelease-4.1.1release-4.1.2release-4.2.2release_4.0.1ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload
Last change
on this file since dd5bf63 was
d85c194,
checked in by Piotr Rozyczko <piotr.rozyczko@…>, 9 years ago
|
Remaining modules refactored
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-
Property mode set to
100644
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File size:
962 bytes
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Rev | Line | |
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[aa639ea] | 1 | /** \file pdb_model.h child class of PointsModel */ |
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| 2 | |
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| 3 | #ifndef PDB_MODEL_H |
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| 4 | #define PDB_MODEL_H |
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| 5 | |
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| 6 | #include "points_model.h" |
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| 7 | #include <string> |
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| 8 | #include <map> |
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| 9 | |
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| 10 | /** |
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| 11 | * Class PDBModel, PDB models |
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| 12 | */ |
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| 13 | |
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| 14 | class PDBModel : public PointsModel { |
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| 15 | public: |
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| 16 | PDBModel(); |
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| 17 | |
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| 18 | //add pdb file |
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| 19 | void AddPDB(const string &); |
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| 20 | void AddPDB(const char*); |
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| 21 | |
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| 22 | //Parse all coordinates from ATOM section |
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| 23 | //of the PDB file into vector of points |
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| 24 | int GetPoints(Point3DVector &); |
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| 25 | |
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| 26 | //will be used in determining the maximum distance for |
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| 27 | //P(r) calculation for a complex model (merge several |
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| 28 | //pointsmodel instance together |
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| 29 | vector<double> GetCenter(); |
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| 30 | |
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| 31 | //get the maximum possible dimension= dist between XYZmax XYZmin |
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| 32 | //May improve to directly get the dimension from unit cell |
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| 33 | //if the technique is crystallography |
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| 34 | double GetDimBound(); |
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| 35 | |
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| 36 | private: |
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| 37 | vector<string> pdbnames_; |
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| 38 | map<string,double> res_sld_; |
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| 39 | double x_max_,x_min_,y_max_,y_min_,z_max_,z_min_; |
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| 40 | }; |
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| 41 | |
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| 42 | #endif |
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| 43 | |
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