MolDraw2DSVG.h
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//
// Copyright (C) 2015 Greg Landrum
//
// @@ 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 <iostream>
#include <sstream>
#include "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)
: MolDraw2D(width, height, panelWidth, panelHeight), d_os(os) {
initDrawing();
};
// initialize to use the internal stringstream
MolDraw2DSVG(int width, int height, int panelWidth = -1, int panelHeight = -1)
: MolDraw2D(width, height, panelWidth, panelHeight), d_os(d_ss) {
initDrawing();
};
// set font size in molecule coordinate units. That's probably Angstrom for
// RDKit. It will turned into drawing units using scale_, which might be
// changed as a result, to make sure things still appear in the window.
virtual void setFontSize(double new_size) override;
virtual 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();
virtual void drawLine(const Point2D &cds1, const Point2D &cds2) override;
virtual void drawString(const std::string &str, const Point2D &cds) override;
virtual void drawPolygon(const std::vector<Point2D> &cds) override;
virtual void drawEllipse(const Point2D &cds1, const Point2D &cds2) override;
virtual void clearDrawing() override;
virtual void drawWavyLine(const Point2D &cds1, const Point2D &cds2,
const DrawColour &col1, const DrawColour &col2,
unsigned int nSegments = 16,
double vertOffset = 0.05) override;
// using the current scale, work out the size of the label in molecule
// coordinates
virtual void getStringSize(const std::string &label, double &label_width,
double &label_height) const 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) { 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 = {}) const;
private:
std::ostream &d_os;
std::stringstream d_ss;
std::string d_activeClass;
virtual void drawChar(char c, const Point2D &cds) override;
void initDrawing();
protected:
virtual void drawBond(
const ROMol &mol, const Bond *bond, int at1_idx, int at2_idx,
const std::vector<int> *highlight_atoms = nullptr,
const std::map<int, DrawColour> *highlight_atom_map = nullptr,
const std::vector<int> *highlight_bonds = nullptr,
const std::map<int, DrawColour> *highlight_bond_map = nullptr) override;
};
} // namespace RDKit
#endif // MOLDRAW2DSVG_H
RDKIT_MOLDRAW2D_EXPORT
#define RDKIT_MOLDRAW2D_EXPORT
Definition: export.h:398
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(int width, int height, int panelWidth=-1, int panelHeight=-1)
Definition: MolDraw2DSVG.h:36
RDKit::MolDraw2D::tagAtoms
virtual void tagAtoms(const ROMol &mol)
Definition: MolDraw2D.h:429
RDKit::MolDraw2DSVG::getDrawingText
std::string getDrawingText() const
Definition: MolDraw2DSVG.h:69
MolDraw2D.h
RDKit::DrawColour
Definition: MolDraw2D.h:37
RDKit::ROMol
Definition: ROMol.h:171
RDKit::MolDraw2DSVG::MolDraw2DSVG
MolDraw2DSVG(int width, int height, std::ostream &os, int panelWidth=-1, int panelHeight=-1)
Definition: MolDraw2DSVG.h:30
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::MolDraw2D
MolDraw2D is the base class for doing 2D renderings of molecules.
Definition: MolDraw2D.h:165
RDKit::MolDraw2DSVG
Definition: MolDraw2DSVG.h:27
RDGeom::Point2D
Definition: point.h:258
RDKit::MolDraw2DSVG::tagAtoms
void tagAtoms(const ROMol &mol)
Definition: MolDraw2DSVG.h:74
export.h