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d8f4afb558
Adds a new function MolDraw2D_detail::getSGroupDataLabels() that returns the text and molecule-coordinate positions of DAT SGroup labels, using the same placement logic as the drawing code. This allows external renderers to display SGroup labels consistently with RDKit's placement. Refactors DrawMol::extractSGroupData() to call getSGroupDataLabels() internally, eliminating the duplicate FIELDDISP parsing and position computation logic. Closes #7829 Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
188 lines
8.4 KiB
C++
188 lines
8.4 KiB
C++
//
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// Copyright (C) 2015-2022 Greg Landrum 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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#include <RDGeneral/export.h>
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#ifndef RDKITMOLDRAW2DDETAILS_H
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#define RDKITMOLDRAW2DDETAILS_H
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#include <vector>
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#include <Geometry/point.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolDraw2D/MolDraw2D.h>
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#include <tuple>
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#include <boost/format.hpp>
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// ****************************************************************************
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using RDGeom::Point2D;
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namespace RDKit {
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namespace MolDraw2D_detail {
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struct StringRect;
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// data taken from the helvetica font info in
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// $RDBASE/rdkit/sping/PDF/pdfmetrics.py
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const int char_widths[] = {
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 278, 278, 355, 556, 556, 889, 667, 222, 333, 333,
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389, 584, 278, 333, 278, 278, 556, 556, 556, 556, 556, 556, 556, 556,
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556, 556, 278, 278, 584, 584, 584, 556, 1015, 667, 667, 722, 722, 667,
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611, 778, 722, 278, 500, 667, 556, 833, 722, 778, 667, 778, 722, 667,
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611, 722, 667, 944, 667, 667, 611, 278, 278, 278, 469, 556, 222, 556,
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556, 500, 556, 556, 278, 556, 556, 222, 222, 500, 222, 833, 556, 556,
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556, 556, 333, 500, 278, 556, 500, 722, 500, 500, 500, 334, 260, 334,
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584, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 333, 556, 556, 167, 556, 556, 556,
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556, 191, 333, 556, 333, 333, 500, 500, 0, 556, 556, 556, 278, 0,
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537, 350, 222, 333, 333, 556, 1000, 1000, 0, 611, 0, 333, 333, 333,
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333, 333, 333, 333, 333, 0, 333, 333, 0, 333, 333, 333, 1000, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
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0, 1000, 0, 370, 0, 0, 0, 0, 556, 778, 1000, 365, 0, 0,
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0, 0, 0, 889, 0, 0, 0, 278, 0, 0, 222, 611, 944, 611,
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0, 0, 834};
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// angles in degrees.
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RDKIT_MOLDRAW2D_EXPORT void arcPoints(const Point2D &cds1, const Point2D &cds2,
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std::vector<Point2D> &res,
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float startAng = 0, float extent = 360);
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//! add annotations with atom indices.
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RDKIT_MOLDRAW2D_EXPORT inline void addAtomIndices(const ROMol &mol) {
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// we don't need this in the global set of tags since it will only be used
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// here
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if (mol.hasProp("_atomIndicesAdded")) {
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return;
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}
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bool computed = true;
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mol.setProp("_atomIndicesAdded", 1, computed);
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for (auto atom : mol.atoms()) {
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auto lab = std::to_string(atom->getIdx());
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if (atom->hasProp(common_properties::atomNote)) {
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lab += "," + atom->getProp<std::string>(common_properties::atomNote);
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}
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atom->setProp(common_properties::atomNote, lab);
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}
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};
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//! add annotations with bond indices.
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RDKIT_MOLDRAW2D_EXPORT inline void addBondIndices(const ROMol &mol) {
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// we don't need this in the global set of tags since it will only be used
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// here
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if (mol.hasProp("_bondIndicesAdded")) {
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return;
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}
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bool computed = true;
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mol.setProp("_bondIndicesAdded", 1, computed);
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for (auto bond : mol.bonds()) {
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auto lab = std::to_string(bond->getIdx());
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if (bond->hasProp(common_properties::bondNote)) {
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lab += "," + bond->getProp<std::string>(common_properties::bondNote);
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}
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bond->setProp(common_properties::bondNote, lab);
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}
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};
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RDKIT_MOLDRAW2D_EXPORT std::vector<Point2D> getBracketPoints(
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const Point2D &p1, const Point2D &p2, const Point2D &refPt,
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const std::vector<std::pair<Point2D, Point2D>> &bondSegments,
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double bracketFrac = 0.1);
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// there are a several empirically determined constants here.
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RDKIT_MOLDRAW2D_EXPORT std::vector<Point2D> handdrawnLine(
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Point2D cds1, Point2D cds2, double scale, bool shiftBegin = false,
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bool shiftEnd = false, unsigned nSteps = 4, double deviation = 0.03,
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double endShift = 0.5);
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inline std::string formatDouble(double val) {
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return boost::str(boost::format("%.1f") % val);
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}
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RDKIT_MOLDRAW2D_EXPORT bool doesLineIntersect(const StringRect &rect,
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const Point2D &end1,
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const Point2D &end2,
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double padding);
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// returns true if any corner of triangle is inside the rectangle.
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RDKIT_MOLDRAW2D_EXPORT bool doesTriangleIntersect(const StringRect &rect,
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const Point2D &pt1,
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const Point2D &pt2,
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const Point2D &pt3,
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double padding);
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RDKIT_MOLDRAW2D_EXPORT bool doesLineIntersectEllipse(
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const Point2D ¢re, double xradius, double yradius, double padding,
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const Point2D &end1, const Point2D &end2);
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// angles expected in degrees, between 0 and 360.
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RDKIT_MOLDRAW2D_EXPORT bool doesLineIntersectArc(
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const Point2D ¢re, double xradius, double yradius, double start_ang,
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double stop_ang, double padding, const Point2D &end1, const Point2D &end2);
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RDKIT_MOLDRAW2D_EXPORT bool doLinesIntersect(const Point2D &l1s,
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const Point2D &l1f,
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const Point2D &l2s,
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const Point2D &l2f, Point2D *ip);
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// This uses the barycentric coordinate system method from
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// http://totologic.blogspot.com/2014/01/accurate-point-in-triangle-test.html
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// where it notes and provides a solution for instabilities when the point
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// in exactly on one of the edges of the triangle. That refinement is not
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// implemented because it seems a bit of overkill for most uses. It is an
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// issue when, for example, two triangles share an edge and the point is on that
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// edge, when it might give the disappointing result that the point is in
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// neither triangle.
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RDKIT_MOLDRAW2D_EXPORT bool isPointInTriangle(const Point2D &pt,
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const Point2D &t1,
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const Point2D &t2,
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const Point2D &t3);
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// returns a vector of p1,c1,c2,p2 tuples for bezier curves
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RDKIT_MOLDRAW2D_EXPORT
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std::vector<std::tuple<Point2D, Point2D, Point2D, Point2D>> getWavyLineSegments(
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const Point2D &p1, const Point2D &p2, unsigned int nSegments,
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double vertOffset);
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// calculate the points making up the arrowhead of a DrawShapeArrow, allowing
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// for the fact that in polygon mode the point can extend over the end
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// of the point, because of the mitring.
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RDKIT_MOLDRAW2D_EXPORT void calcArrowHead(Point2D &arrowEnd, Point2D &arrow1,
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Point2D &arrow2,
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const Point2D &arrowBegin,
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double frac, double lineWidth,
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double angle);
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// adjust p2 so that the line from p1 to p2 stops where it intersects
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// the ellipse.
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RDKIT_MOLDRAW2D_EXPORT void adjustLineEndForEllipse(const Point2D ¢re,
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double xradius,
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double yradius, Point2D p1,
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Point2D &p2);
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//! Holds the text and position of a DAT SGroup label.
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struct SGroupDataLabel {
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std::string text; ///< label text
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Point2D pos; ///< position in molecule coordinates
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bool positioned; ///< true if pos came from FIELDDISP; false if pos is
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///< the associated atom's conformer position (fallback)
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int atomIdx; ///< index of the associated atom (-1 if none)
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};
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//! Returns the text and positions of DAT SGroup labels for a molecule,
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//! using the same placement logic as the drawing code.
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/*!
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\param mol the molecule
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\param rotate optional rotation angle in degrees (default 0.0)
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\return a vector of SGroupDataLabel objects, one per rendered DAT SGroup
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*/
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RDKIT_MOLDRAW2D_EXPORT std::vector<SGroupDataLabel> getSGroupDataLabels(
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const ROMol &mol, double rotate = 0.0);
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} // namespace MolDraw2D_detail
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} // namespace RDKit
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#endif
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