ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalc
Last change
on this file since c691d36 was
d85c194,
checked in by Piotr Rozyczko <piotr.rozyczko@…>, 9 years ago
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Remaining modules refactored
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-
Property mode set to
100644
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File size:
962 bytes
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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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