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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>
160 lines
5.5 KiB
C++
160 lines
5.5 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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#include <GraphMol/MolDraw2D/DrawAnnotation.h>
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#include <GraphMol/MolDraw2D/DrawText.h>
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#include <GraphMol/MolDraw2D/MolDraw2D.h>
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namespace RDKit {
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namespace MolDraw2D_detail {
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// ****************************************************************************
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DrawAnnotation::DrawAnnotation(const std::string ¬e,
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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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: text_(note),
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align_(align),
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class_(cls),
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textDrawer_(textDrawer),
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pos_(pos),
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colour_(colour) {
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fontScale_ = relFontScale * textDrawer_.fontScale();
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extractRects();
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}
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// ****************************************************************************
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void DrawAnnotation::findExtremes(double &xmin, double &xmax, double &ymin,
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double &ymax, double padding) const {
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if (text_.empty()) {
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return;
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}
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Point2D tl, tr, br, bl, otrans;
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for (auto r : rects_) {
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otrans = r->trans_;
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r->trans_ += pos_;
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r->calcCorners(tl, tr, br, bl, padding);
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// sometimes the rect is in a coordinate frame where +ve y is down,
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// sometimes it's up. For these purposes, we don't care so long as
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// the ymax is larger than the ymin. We probably don't need to do
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// all the tests for xmin and xmax;
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xmin = std::min({tr.x, bl.x, xmin});
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ymin = std::min({tr.y, bl.y, ymin});
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xmax = std::max({tr.x, bl.x, xmax});
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ymax = std::max({tr.y, bl.y, ymax});
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r->trans_ = otrans;
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}
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}
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// ****************************************************************************
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void DrawAnnotation::getDimensions(double &width, double &height) const {
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double xMin, yMin, xMax, yMax;
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xMin = yMin = std::numeric_limits<double>::max();
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xMax = yMax = std::numeric_limits<double>::lowest();
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findExtremes(xMin, xMax, yMin, yMax);
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width = xMax - xMin;
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height = yMax - yMin;
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}
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// ****************************************************************************
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void DrawAnnotation::extractRects() {
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// We don't need these for notes, which are always on 1 line and plain
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// text.
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std::vector<TextDrawType> drawModes;
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std::vector<char> drawChars;
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double ofs = textDrawer_.fontScale();
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textDrawer_.setFontScale(fontScale_, true);
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fontScale_ = textDrawer_.fontScale();
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textDrawer_.getStringRects(text_, OrientType::C, rects_, drawModes, drawChars,
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true, align_);
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textDrawer_.setFontScale(ofs, true);
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}
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// ****************************************************************************
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void DrawAnnotation::draw(MolDraw2D &molDrawer) const {
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std::string o_class = molDrawer.getActiveClass();
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std::string actClass = o_class;
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if (!actClass.empty()) {
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actClass += " ";
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}
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actClass += class_;
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molDrawer.setActiveClass(actClass);
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textDrawer_.setColour(colour_);
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double ofs = textDrawer_.fontScale();
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textDrawer_.setFontScale(fontScale_, true);
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textDrawer_.drawString(text_, pos_, align_);
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textDrawer_.setFontScale(ofs, true);
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molDrawer.setActiveClass(o_class);
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// drawRects(molDrawer);
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}
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// ****************************************************************************
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void DrawAnnotation::drawRects(MolDraw2D &molDrawer) const {
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auto olw = molDrawer.lineWidth();
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molDrawer.setLineWidth(1);
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Point2D tl, tr, br, bl, origTrans;
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for (auto &rect : rects_) {
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origTrans = rect->trans_;
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rect->trans_ += pos_;
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rect->calcCorners(tl, tr, br, bl, 0.0);
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molDrawer.setColour(DrawColour(1.0, 0.0, 0.0));
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molDrawer.drawLine(tl, tr, true);
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molDrawer.setColour(DrawColour(0.0, 1.0, 0.0));
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molDrawer.drawLine(tr, br, true);
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molDrawer.setColour(DrawColour(0.0, 0.0, 1.0));
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molDrawer.drawLine(br, bl, true);
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molDrawer.setColour(DrawColour(0.0, 0.95, 0.95));
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molDrawer.drawLine(bl, tl, true);
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rect->trans_ = origTrans;
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}
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molDrawer.setLineWidth(olw);
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}
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// ****************************************************************************
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void DrawAnnotation::scale(const Point2D &scaleFactor) {
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pos_.x *= scaleFactor.x;
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pos_.y *= scaleFactor.y;
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// arbitrarily choose x scale for fonts. It is highly unlikely that the
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// x and y are different, in any case.
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fontScale_ *= scaleFactor.x;
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// rebuild the rectangles, because the fontScale may be different,
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// and the widths etc might not scale by the same amount.
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rects_.clear();
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extractRects();
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}
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// ****************************************************************************
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void DrawAnnotation::move(const Point2D &trans) {
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pos_ += trans;
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// the internals of the rects_ are all relative to pos_, so no need to
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// do anything to them.
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}
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// ****************************************************************************
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bool DrawAnnotation::doesRectClash(const StringRect &rect,
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double padding) const {
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for (auto &alrect : rects_) {
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auto oldTrans = alrect->trans_;
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alrect->trans_ += pos_;
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bool dii = alrect->doesItIntersect(rect, padding);
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alrect->trans_ = oldTrans;
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if (dii) {
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return true;
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}
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}
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return false;
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}
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} // namespace MolDraw2D_detail
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} // namespace RDKit
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