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//
// 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 <RDGeneral/BoostStartInclude.h>
#include <boost/format.hpp>
#include <boost/algorithm/string.hpp>
#include <RDGeneral/BoostEndInclude.h>
#include <GraphMol/MolDraw2D/AtomSymbol.h>
#include <GraphMol/MolDraw2D/DrawText.h>
#include <GraphMol/MolDraw2D/MolDraw2D.h>
namespace RDKit {
namespace MolDraw2D_detail {
// ****************************************************************************
AtomSymbol::AtomSymbol(const std::string &symbol, int atIdx, OrientType orient,
const Point2D &cds, const DrawColour &colour,
DrawText &textDrawer)
: symbol_(symbol),
atIdx_(atIdx),
orient_(orient),
cds_(cds),
colour_(colour),
textDrawer_(textDrawer) {
if (symbol_.empty()) {
return;
}
textDrawer_.getStringRects(symbol_, orient_, rects_, drawModes_, drawChars_,
false, TextAlignType::MIDDLE);
adjustColons();
}
// ****************************************************************************
void AtomSymbol::findExtremes(double &xmin, double &xmax, double &ymin,
double &ymax) const {
Point2D bl, br, tl, tr, origTrans;
for (auto rect : rects_) {
origTrans = rect->trans_;
rect->trans_ += cds_;
rect->calcCorners(tl, tr, br, bl, 0.0);
// 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});
rect->trans_ = origTrans;
}
}
// ****************************************************************************
void AtomSymbol::scale(const Point2D &scaleFactor) {
cds_.x *= scaleFactor.x;
cds_.y *= scaleFactor.y;
recalculateRects();
}
// ****************************************************************************
void AtomSymbol::move(const Point2D &trans) { cds_ += trans; }
// ****************************************************************************
void AtomSymbol::recalculateRects() {
// rebuild the rectangles, because the fontScale may be different,
// and the widths etc might not scale by the same amount.
rects_.clear();
drawModes_.clear();
drawChars_.clear();
textDrawer_.getStringRects(symbol_, orient_, rects_, drawModes_, drawChars_,
false, TextAlignType::MIDDLE);
}
// ****************************************************************************
void AtomSymbol::draw(MolDraw2D &molDrawer) const {
std::string o_class = molDrawer.getActiveClass();
std::string actClass = o_class;
if (!actClass.empty()) {
actClass += " ";
}
actClass += (boost::format("atom-%d") % atIdx_).str();
molDrawer.setActiveClass(actClass);
textDrawer_.setColour(colour_);
textDrawer_.drawString(symbol_, cds_, orient_);
molDrawer.setActiveClass(o_class);
// drawRects(molDrawer);
}
// ****************************************************************************
bool AtomSymbol::doesRectClash(const StringRect &rect, double padding) const {
for (auto &alrect : rects_) {
auto oldTrans = alrect->trans_;
alrect->trans_ += cds_;
bool dii = alrect->doesItIntersect(rect, padding);
alrect->trans_ = oldTrans;
if (dii) {
return true;
}
}
return false;
}
// ****************************************************************************
void AtomSymbol::adjustColons() {
if (symbol_.empty()) {
return; // but probably it's always got something in it.
}
size_t colonPos = symbol_.find(':');
if (colonPos == std::string::npos) {
return;
}
// we need to allow for markup in the symbol, such as <lit>[CH2;X2:4]</lit>
// and the easiest way to do that is to use the fact that atomLabelToPieces
// strips it out.
std::string tmpSym = symbol_;
while (true) {
size_t ltPos = tmpSym.find('<');
if (ltPos == std::string::npos) {
break;
}
size_t gtPos = tmpSym.find('>');
tmpSym = tmpSym.substr(0, ltPos) + tmpSym.substr(gtPos + 1);
}
colonPos = tmpSym.find(':');
if (colonPos == std::string::npos) {
return;
}
CHECK_INVARIANT(colonPos <= rects_.size(), "bad rects_ size");
double leftHeight = colonPos ? rects_[colonPos - 1]->height_ : 0;
double rightHeight =
colonPos < symbol_.size() - 1 ? rects_[colonPos + 1]->height_ : 0;
rects_[colonPos]->height_ = std::min(leftHeight, rightHeight);
}
// ****************************************************************************
void AtomSymbol::drawRects(MolDraw2D &molDrawer) const {
Point2D tl, tr, br, bl, origTrans;
for (auto &rect : rects_) {
origTrans = rect->trans_;
rect->trans_ += cds_;
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;
}
}
} // namespace MolDraw2D_detail
} // namespace RDKit
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