mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
88 lines
3.1 KiB
C++
88 lines
3.1 KiB
C++
//
|
|
// Copyright (C) 2015-2021 Greg Landrum and other RDKit contributors
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
// This file is part of the RDKit.
|
|
// The contents are covered by the terms of the BSD license
|
|
// which is included in the file license.txt, found at the root
|
|
// of the RDKit source tree.
|
|
//
|
|
// derived from Dave Cosgrove's MolDraw2D
|
|
//
|
|
// This is a concrete class derived from MolDraw2D that uses RDKit to draw a
|
|
// molecule into an SVG file
|
|
|
|
#include <RDGeneral/export.h>
|
|
#ifndef MOLDRAW2DSVG_H
|
|
#define MOLDRAW2DSVG_H
|
|
|
|
#include <sstream>
|
|
#include <GraphMol/MolDraw2D/MolDraw2D.h>
|
|
|
|
// ****************************************************************************
|
|
|
|
namespace RDKit {
|
|
|
|
class RDKIT_MOLDRAW2D_EXPORT MolDraw2DSVG : public MolDraw2D {
|
|
public:
|
|
// initialize to use a particular ostream
|
|
MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth = -1,
|
|
int panelHeight = -1, bool noFreetype = false);
|
|
|
|
// initialize to use the internal stringstream
|
|
MolDraw2DSVG(int width, int height, int panelWidth = -1, int panelHeight = -1,
|
|
bool noFreetype = false);
|
|
MolDraw2DSVG(const MolDraw2DSVG &) = delete;
|
|
MolDraw2DSVG(MolDraw2DSVG &&) = delete;
|
|
MolDraw2DSVG &operator=(const MolDraw2DSVG &) = delete;
|
|
MolDraw2DSVG &operator=(MolDraw2DSVG &&) = delete;
|
|
|
|
void setColour(const DrawColour &col) override;
|
|
|
|
// not sure if this goes here or if we should do a dtor since initDrawing() is
|
|
// called in the ctor,
|
|
// but we'll start here
|
|
void finishDrawing();
|
|
|
|
void drawLine(const Point2D &cds1, const Point2D &cds2,
|
|
bool rawCoords = false) override;
|
|
void drawPolygon(const std::vector<Point2D> &cds,
|
|
bool rawCoords = false) override;
|
|
void drawEllipse(const Point2D &cds1, const Point2D &cds2,
|
|
bool rawCoords = false) override;
|
|
void clearDrawing() override;
|
|
|
|
void drawWavyLine(const Point2D &cds1, const Point2D &cds2,
|
|
const DrawColour &col1, const DrawColour &col2,
|
|
unsigned int nSegments = 16, double vertOffset = 0.05,
|
|
bool rawCoords = false) override;
|
|
|
|
// this only makes sense if the object was initialized without a stream
|
|
std::string getDrawingText() const { return d_ss.str(); }
|
|
|
|
// adds additional tags to the atoms and bonds in the SVG. This should be
|
|
// invoked *after* the molecule has been drawn
|
|
using MolDraw2D::tagAtoms; // Avoid overload warning.
|
|
void tagAtoms(const ROMol &mol) override { tagAtoms(mol, 0.2); }
|
|
void tagAtoms(const ROMol &mol, double radius,
|
|
const std::map<std::string, std::string> &events = {});
|
|
|
|
// adds metadata describing the molecule to the SVG. This allows
|
|
// molecules to be re-built from SVG with MolFromSVG
|
|
void addMoleculeMetadata(const ROMol &mol, int confId = -1) const;
|
|
void addMoleculeMetadata(const std::vector<ROMol *> &mols,
|
|
const std::vector<int> confIds = {});
|
|
|
|
private:
|
|
std::ostream &d_os;
|
|
std::stringstream d_ss;
|
|
|
|
void initDrawing() override;
|
|
void initTextDrawer(bool noFreetype) override;
|
|
|
|
void outputClasses();
|
|
};
|
|
|
|
} // namespace RDKit
|
|
#endif // MOLDRAW2DSVG_H
|