Files
rdkit/Code/GraphMol/MolDraw2D/DrawAnnotation.cpp
David Cosgrove f93016a77f Refactor mol draw2 d (#4948)
* 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>
2022-02-18 16:30:21 +01:00

160 lines
5.5 KiB
C++

//
// Copyright (C) 2021-2022 David Cosgrove 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.
//
// Original author: David Cosgrove (CozChemIx Limited)
//
#include <GraphMol/MolDraw2D/DrawAnnotation.h>
#include <GraphMol/MolDraw2D/DrawText.h>
#include <GraphMol/MolDraw2D/MolDraw2D.h>
namespace RDKit {
namespace MolDraw2D_detail {
// ****************************************************************************
DrawAnnotation::DrawAnnotation(const std::string &note,
const TextAlignType &align,
const std::string &cls, double relFontScale,
const Point2D &pos, const DrawColour &colour,
DrawText &textDrawer)
: text_(note),
align_(align),
class_(cls),
textDrawer_(textDrawer),
pos_(pos),
colour_(colour) {
fontScale_ = relFontScale * textDrawer_.fontScale();
extractRects();
}
// ****************************************************************************
void DrawAnnotation::findExtremes(double &xmin, double &xmax, double &ymin,
double &ymax, double padding) const {
if (text_.empty()) {
return;
}
Point2D tl, tr, br, bl, otrans;
for (auto r : rects_) {
otrans = r->trans_;
r->trans_ += pos_;
r->calcCorners(tl, tr, br, bl, padding);
// sometimes the rect is in a coordinate frame where +ve y is down,
// sometimes it's up. For these purposes, we don't care so long as
// the ymax is larger than the ymin. We probably don't need to do
// all the tests for xmin and xmax;
xmin = std::min({tr.x, bl.x, xmin});
ymin = std::min({tr.y, bl.y, ymin});
xmax = std::max({tr.x, bl.x, xmax});
ymax = std::max({tr.y, bl.y, ymax});
r->trans_ = otrans;
}
}
// ****************************************************************************
void DrawAnnotation::getDimensions(double &width, double &height) const {
double xMin, yMin, xMax, yMax;
xMin = yMin = std::numeric_limits<double>::max();
xMax = yMax = std::numeric_limits<double>::lowest();
findExtremes(xMin, xMax, yMin, yMax);
width = xMax - xMin;
height = yMax - yMin;
}
// ****************************************************************************
void DrawAnnotation::extractRects() {
// We don't need these for notes, which are always on 1 line and plain
// text.
std::vector<TextDrawType> drawModes;
std::vector<char> drawChars;
double ofs = textDrawer_.fontScale();
textDrawer_.setFontScale(fontScale_, true);
fontScale_ = textDrawer_.fontScale();
textDrawer_.getStringRects(text_, OrientType::C, rects_, drawModes, drawChars,
true, align_);
textDrawer_.setFontScale(ofs, true);
}
// ****************************************************************************
void DrawAnnotation::draw(MolDraw2D &molDrawer) const {
std::string o_class = molDrawer.getActiveClass();
std::string actClass = o_class;
if (!actClass.empty()) {
actClass += " ";
}
actClass += class_;
molDrawer.setActiveClass(actClass);
textDrawer_.setColour(colour_);
double ofs = textDrawer_.fontScale();
textDrawer_.setFontScale(fontScale_, true);
textDrawer_.drawString(text_, pos_, align_);
textDrawer_.setFontScale(ofs, true);
molDrawer.setActiveClass(o_class);
// drawRects(molDrawer);
}
// ****************************************************************************
void DrawAnnotation::drawRects(MolDraw2D &molDrawer) const {
auto olw = molDrawer.lineWidth();
molDrawer.setLineWidth(1);
Point2D tl, tr, br, bl, origTrans;
for (auto &rect : rects_) {
origTrans = rect->trans_;
rect->trans_ += pos_;
rect->calcCorners(tl, tr, br, bl, 0.0);
molDrawer.setColour(DrawColour(1.0, 0.0, 0.0));
molDrawer.drawLine(tl, tr, true);
molDrawer.setColour(DrawColour(0.0, 1.0, 0.0));
molDrawer.drawLine(tr, br, true);
molDrawer.setColour(DrawColour(0.0, 0.0, 1.0));
molDrawer.drawLine(br, bl, true);
molDrawer.setColour(DrawColour(0.0, 0.95, 0.95));
molDrawer.drawLine(bl, tl, true);
rect->trans_ = origTrans;
}
molDrawer.setLineWidth(olw);
}
// ****************************************************************************
void DrawAnnotation::scale(const Point2D &scaleFactor) {
pos_.x *= scaleFactor.x;
pos_.y *= scaleFactor.y;
// arbitrarily choose x scale for fonts. It is highly unlikely that the
// x and y are different, in any case.
fontScale_ *= scaleFactor.x;
// rebuild the rectangles, because the fontScale may be different,
// and the widths etc might not scale by the same amount.
rects_.clear();
extractRects();
}
// ****************************************************************************
void DrawAnnotation::move(const Point2D &trans) {
pos_ += trans;
// the internals of the rects_ are all relative to pos_, so no need to
// do anything to them.
}
// ****************************************************************************
bool DrawAnnotation::doesRectClash(const StringRect &rect,
double padding) const {
for (auto &alrect : rects_) {
auto oldTrans = alrect->trans_;
alrect->trans_ += pos_;
bool dii = alrect->doesItIntersect(rect, padding);
alrect->trans_ = oldTrans;
if (dii) {
return true;
}
}
return false;
}
} // namespace MolDraw2D_detail
} // namespace RDKit