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* MolDraw2D refactoring - rename setupMoleculeDraw->initMoleculeDraw - track whether or not initDrawing() has been called - centralize calls to initDrawing() and clearDrawing() into initMoleculeDraw() - update svg hashes in tests * update some expected test results * support changing font scale and default scale add reaction test * does not work... this is hard * all tests pass * do something about legends * docs * more tests * more docs * cleanup * going around in circles... hopefully converging * cleanup * Single bond skeleton works. * Simple bond drawing seems to be working. * Initial addition of atom symbols. * Stash of not-quite-working atom symbols prior to major surgery. * Atom symbols seem to be working. Major surgery not required, just inverted Y coords at the outset. * Add classes to atom labels. * Renamed AtomLabel AtomSymbol. * Add highlights. * Fix bug from PR4839. * Molecule note. * Added atom notes. * Added bond notes. * Extract radicals. * Annotation via new DrawAnnotation class. * Add brackets. * Add linknodes. * Add close contacts. * Add attachment points. Fix wavy lines. * Draw molecules in grid. * Tidy. * Fix radicals when font has hit maxFontSize. Make getDrawCoords work. * Draw primitives take atom or draw coords. * Fix legends. * More fixing for tests. DrawMol::setScale now takes font scale as well. * tidy debug writes * Variable fraction of panel for legend. * Better legend positioning. * Fix sub- and super-script spacing. Added spaces to Freetype strings. * Basic reaction drawing. * Reaction highlighting. * Minor tweak to reacctions. * Tweaked reaction DrawMol widths. * Fix atomTags. * Fix catch tests except contours. * Contouring working in catch_tests.cpp. * Fix catch tests. * AtomSymbol and DrawAnnotation into MolDraw2D_detail. * DrawMol and DrawShape into MolDraw2D_detail. * DrawText inot MolDraw2D_detail. * Machete out. * DrawText goes private. * Move some stuff about, such as StringRect to its own header. * Python wrapper compiles (but crashes when Draw imported). * More tidying. Python DrawArrow failing. * Linux changes. * Fixed error in DrawShapeArrow spotted by valgrind. Fixed some warnings from gcc. * Maybe fixed DrawArrow. * Added basic argparse interface. * Added newlines. * Changes in response to review. Non-const args in move constructors and operator=. Added missing classes to MolDraw2D_detail. Deleted move operator= where it had been forgotten. Fixed copyright dates. * Deleted all default c'tors in derived classes. * Changes in response to review: Wedge widths now a proportion of mean bond length in draw coords.. Add padding below legend when positioning it. * Fix tests. * Fix the private/protected mess of the new classes. * Moved doesLineIntersect etc. * Reinstate original alignString for non-FT drawings. * More faffing about with reaction layouts. * Fix font sizes in testGitHub3391. * Fix atom notes fitting inside fat wedges. * Fix molecule annotation font size. * More fixes of rectangle/triangle collision detection. * Test for highlight linewidth multiplier. * Use push_back not emplace_back. * Attempt at better Freetype char spacing. * Option to turn off TEST_ASSERT. Currently off. * Fixed embarrassing maths to do with wedge fatness. * More tidying post-review. * Document highlight_linewidth_multipliers. * Expose baseFontSize to Python. * Changes in response to review. * Allow DrawMolecules molecules to be drawn to different scales. * Fix bond sneaking between C:8 in, for example, reactions. * Fix bad re-factoring. * Fix globbing. * Changes in response to review. * Add invariant check. * Add draw option to fix font size. * suggested changes * Update catch test results. * Fix expected freetype results. * Fix non-freetype drawers. * Fin non-freetype test results. * get the Qt drawer working too * Fix disappearing reaction highlights. * Changes as result of review. * Fixed non-FreeType hash codes for reaction SVGs. Extra comment in catch_tests. * reactant highlighting was clearning properties * Fix for failing contour python test. * fix a non-freetype problem * swig wrappers working * Bump timeouts in test. Co-authored-by: greg landrum <greg.landrum@gmail.com> Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
67 lines
2.2 KiB
C++
67 lines
2.2 KiB
C++
//
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// Copyright (C) 2021-2022 David Cosgrove and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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// Original author: David Cosgrove (CozChemIx Limited)
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//
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// This class is a helper used by DrawMol to draw annotation (atom and bond
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// notes, for example) onto the molecule.
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// It is not part of the public API.
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#ifndef RDKIT_DRAWANNOTATION_H
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#define RDKIT_DRAWANNOTATION_H
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#include <Geometry/point.h>
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#include <GraphMol/MolDraw2D/DrawText.h>
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#include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
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namespace RDKit {
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class MolDraw2D;
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namespace MolDraw2D_detail {
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class DrawAnnotation {
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public:
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~DrawAnnotation() = default;
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DrawAnnotation(const std::string ¬e, const TextAlignType &align,
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const std::string &cls, double relFontScale,
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const Point2D &pos, const DrawColour &colour,
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DrawText &textDrawer);
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DrawAnnotation(const DrawAnnotation &) = delete;
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DrawAnnotation(DrawAnnotation &&) = delete;
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DrawAnnotation &operator=(const DrawAnnotation &) = delete;
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DrawAnnotation &operator=(DrawAnnotation &&) = delete;
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// expects xmin etc to be initialised to something sensible.
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void findExtremes(double &xmin, double &xmax, double &ymin, double &ymax,
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double padding = 0.0) const;
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void getDimensions(double &width, double &height) const;
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void extractRects();
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void draw(MolDraw2D &molDrawer) const;
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// this is for debugging almost always.
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void drawRects(MolDraw2D &molDrawer) const;
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void scale(const Point2D &scaleFactor);
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void move(const Point2D &trans);
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bool doesRectClash(const StringRect &rect, double padding) const;
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std::string text_;
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TextAlignType align_;
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std::string class_; // for SVG output, most likely
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double fontScale_; // fontScale to use
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DrawText &textDrawer_;
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Point2D pos_ = Point2D(0.0, 0.0);
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DrawColour colour_ = DrawColour(0.0, 0.0, 0.0, 0.0);
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std::vector<std::shared_ptr<StringRect>> rects_;
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};
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} // namespace MolDraw2D_detail
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} // namespace RDKit
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#endif // RDKIT_DRAWANNOTATION_H
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