RDKit
Open-source cheminformatics and machine learning.
MultiMolDraw2D.h
Go to the documentation of this file.
1 //
2 // Copyright (C) 2016 Greg Landrum
3 // @@ All Rights Reserved @@
4 // This file is part of the RDKit.
5 // The contents are covered by the terms of the BSD license
6 // which is included in the file license.txt, found at the root
7 // of the RDKit source tree.
8 //
9 
10 #include <RDGeneral/export.h>
11 #ifndef RDKITMULTIMOLDRAW2D_H
12 #define RDKITMULTIMOLDRAW2D_H
13 
14 #include <vector>
15 #include <boost/shared_ptr.hpp>
17 
18 namespace RDKit {
19 
20 template <typename T>
22  public:
23  //!
24  MultiMolDraw2D(unsigned int nRows, unsigned int nCols, int width, int height,
25  bool globalScaling = true);
26  virtual ~MultiMolDraw2D() {}
27  virtual void drawMolecules(
28  const std::vector<ROMOL_SPTR> &mols,
29  const std::vector<std::string> *legends = NULL,
30  const std::vector<std::vector<int> > *highlight_atoms = NULL,
31  const std::vector<std::vector<int> > *highlight_bonds = NULL,
32  const std::vector<std::map<int, DrawColour> > *highlight_atom_maps = NULL,
33  const std::vector<std::map<int, DrawColour> > *highlight_bond_maps = NULL,
34  const std::vector<std::map<int, double> > *highlight_radii = NULL,
35  const std::vector<int> *confIds = NULL);
36 
37  virtual int width() const { return width_; }
38  virtual int height() const { return height_; }
39  virtual int nRows() const { return nRows_; }
40  virtual int nCols() const { return nCols_; }
41 
42  MolDrawOptions &drawOptions() { return options_; }
43  const MolDrawOptions &drawOptions() const { return options_; }
44 
45  private:
46  unsigned int nRows_, nCols_;
47  int width_, height_;
48  bool globalScaling_;
49  MolDrawOptions options_;
50 
51  std::vector<std::shared_ptr<T> > drawers_;
52 };
53 }
54 
55 #endif // RDKITMOLDRAW2D_H
Std stuff.
Definition: Atom.h:30
virtual int width() const
virtual int nRows() const
MolDrawOptions & drawOptions()
#define RDKIT_MOLDRAW2D_EXPORT
Definition: export.h:385
const MolDrawOptions & drawOptions() const
virtual int height() const
virtual int nCols() const