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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>
89 lines
3.1 KiB
C++
89 lines
3.1 KiB
C++
//
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// Copyright (C) 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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//
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// Original author: David Cosgrove (CozChemIx).
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//
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#include <GraphMol/MolDraw2D/DrawTextNotFT.h>
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#include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
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namespace RDKit {
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namespace MolDraw2D_detail {
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// ****************************************************************************
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DrawTextNotFT::DrawTextNotFT(double max_fnt_sz, double min_fnt_sz)
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: DrawText(max_fnt_sz, min_fnt_sz) {}
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// ****************************************************************************
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DrawTextNotFT::~DrawTextNotFT() {}
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// ****************************************************************************
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void DrawTextNotFT::alignString(
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TextAlignType talign, const std::vector<TextDrawType> &draw_modes,
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std::vector<std::shared_ptr<StringRect>> &rects) const {
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// std::string comes in with rects aligned with first char with its
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// left hand and bottom edges at 0 on y and x respectively.
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// Adjust relative to that so that the relative alignment point is at
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// (0,0).
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if (talign == TextAlignType::MIDDLE) {
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size_t num_norm = count(draw_modes.begin(), draw_modes.end(),
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TextDrawType::TextDrawNormal);
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if (num_norm == 1) {
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talign = TextAlignType::START;
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}
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}
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Point2D align_trans, align_offset;
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if (talign == TextAlignType::START || talign == TextAlignType::END) {
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size_t align_char = 0;
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for (size_t i = 0; i < rects.size(); ++i) {
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if (draw_modes[i] == TextDrawType::TextDrawNormal) {
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align_char = i;
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if (talign == TextAlignType::START) {
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break;
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}
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}
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}
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align_trans = rects[align_char]->trans_;
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align_offset = rects[align_char]->offset_;
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} else {
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// centre on the middle of the Normal text. The super- or subscripts
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// should be at the ends.
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double x_min = std::numeric_limits<double>::max();
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double x_max = std::numeric_limits<double>::lowest();
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align_offset.x = align_offset.y = 0.0;
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int num_norm = 0;
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for (size_t i = 0; i < rects.size(); ++i) {
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if (draw_modes[i] == TextDrawType::TextDrawNormal) {
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Point2D tl, tr, br, bl;
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rects[i]->calcCorners(tl, tr, br, bl, 0.0);
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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 y_max is larger than the y_min. We probably don't need to do
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// all the tests for x_min and x_max;
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x_min = std::min({bl.x, tr.x, x_min});
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x_max = std::max({bl.x, tr.x, x_max});
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align_offset += rects[i]->offset_;
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++num_norm;
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}
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}
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align_trans.x = (x_max - x_min) / 2.0;
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align_trans.y = 0.0;
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align_offset /= num_norm;
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}
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for (auto r : rects) {
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r->trans_ -= align_trans;
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r->offset_ = align_offset;
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}
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}
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} // namespace MolDraw2D_detail
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} // namespace RDKit
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