source: sasview/src/sas/sascalc/simulation/pointsmodelpy/libpointsmodelpy/pdb_model.h @ c9dc8c9

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 c9dc8c9 was d85c194, checked in by Piotr Rozyczko <piotr.rozyczko@…>, 9 years ago

Remaining modules refactored

  • Property mode set to 100644
File size: 962 bytes
Line 
1/** \file pdb_model.h child class of PointsModel */
2
3#ifndef PDB_MODEL_H
4#define PDB_MODEL_H
5
6#include "points_model.h"
7#include <string>
8#include <map>
9
10/**
11 *  Class PDBModel, PDB models
12 */
13
14class PDBModel : public PointsModel {
15 public:
16  PDBModel();
17 
18  //add pdb file
19  void AddPDB(const string &);
20  void AddPDB(const char*);
21
22  //Parse all coordinates from ATOM section
23  //of the PDB file into vector of points
24  int GetPoints(Point3DVector &);
25
26  //will be used in determining the maximum distance for
27  //P(r) calculation for a complex model (merge several
28  //pointsmodel instance together
29  vector<double> GetCenter();
30
31  //get the maximum possible dimension= dist between XYZmax XYZmin
32  //May improve to directly get the dimension from unit cell
33  //if the technique is crystallography
34  double GetDimBound();
35
36 private:
37  vector<string> pdbnames_;
38  map<string,double> res_sld_;
39  double x_max_,x_min_,y_max_,y_min_,z_max_,z_min_;
40};
41
42#endif
43
Note: See TracBrowser for help on using the repository browser.