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6fcd3b2798
* First working lasso. * Adjust lasso radii in non-overlapping sets of atoms. * Move MultiColourHighlightStyle enum out of MolDrawOptions class. Add Python wrappers. * Update copyright notices. * Fix bug where order of lines off arc wasn't clockwise, so circle wasn't trimmed properly. * Use highlight_bond_map in lassos. * Fix bug in colour selection for multi-coloured lasso bonds. * Response to review. * Attempt to add new option to JSON input. * Fix bug with larger radii. * Fix yet another bug with the arc tidying. * Remove separate colouring of bond highlights in Lasso. * Fix intersection between line and arc not on end of line. * Another pernickety fix. * Tidy. * I should know better than to use the web editor --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk> Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
51 lines
2.0 KiB
C++
51 lines
2.0 KiB
C++
//
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// Copyright (C) 2021-2023 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/RWMol.h>
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#include <GraphMol/MolDraw2D/MolDraw2DDetails.h>
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#include <GraphMol/MolDraw2D/DrawMolMCH.h>
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namespace RDKit {
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namespace MolDraw2D_detail {
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// ****************************************************************************
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DrawMolMCH::DrawMolMCH(
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const ROMol &mol, const std::string &legend, int width, int height,
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MolDrawOptions &drawOptions, DrawText &textDrawer,
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const std::map<int, std::vector<DrawColour>> &highlight_atom_map,
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const std::map<int, std::vector<DrawColour>> &highlight_bond_map,
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const std::map<int, double> &highlight_radii,
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const std::map<int, int> &highlight_linewidth_multipliers, int confId)
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: DrawMol(mol, legend, width, height, drawOptions, textDrawer, nullptr,
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nullptr, nullptr, nullptr, nullptr, &highlight_radii, confId),
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mcHighlightAtomMap_(highlight_atom_map),
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mcHighlightBondMap_(highlight_bond_map),
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highlightLinewidthMultipliers_(highlight_linewidth_multipliers) {}
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// ****************************************************************************
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void DrawMolMCH::extractHighlights(double scale) {
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DrawMol::extractHighlights(scale);
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extractMCHighlights();
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}
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// ****************************************************************************
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void DrawMolMCH::getAtomRadius(unsigned int atomIdx, double &xradius,
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double &yradius) const {
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xradius = drawOptions_.highlightRadius;
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yradius = xradius;
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if (highlightRadii_.find(atomIdx) != highlightRadii_.end()) {
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xradius = highlightRadii_.find(atomIdx)->second;
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yradius = xradius;
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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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