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//
// Copyright (C) 2023 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 <unordered_set>
#include <GraphMol/RWMol.h>
#include <GraphMol/MolDraw2D/MolDraw2DDetails.h>
#include <GraphMol/MolDraw2D/DrawMolMCHCircleAndLine.h>
namespace RDKit {
namespace MolDraw2D_detail {
// ****************************************************************************
DrawMolMCHCircleAndLine::DrawMolMCHCircleAndLine(
const ROMol &mol, const std::string &legend, int width, int height,
MolDrawOptions &drawOptions, DrawText &textDrawer,
const std::map<int, std::vector<DrawColour>> &highlight_atom_map,
const std::map<int, std::vector<DrawColour>> &highlight_bond_map,
const std::map<int, double> &highlight_radii,
const std::map<int, int> &highlight_linewidth_multipliers, int confId)
: DrawMolMCH(mol, legend, width, height, drawOptions, textDrawer,
highlight_atom_map, highlight_bond_map, highlight_radii,
highlight_linewidth_multipliers, confId) {}
// ****************************************************************************
void DrawMolMCHCircleAndLine::extractHighlights(double scale) {
DrawMol::extractHighlights(scale);
extractMCHighlights();
}
// ****************************************************************************
void DrawMolMCHCircleAndLine::extractMCHighlights() {
std::vector<std::unique_ptr<DrawShape>> bondHighlights;
makeBondHighlights(bondHighlights);
std::vector<std::unique_ptr<DrawShape>> atomHighlights;
makeAtomHighlights(atomHighlights);
fixHighlightJoinProblems(atomHighlights, bondHighlights);
for (auto &it : bondHighlights) {
highlights_.push_back(std::move(it));
}
bondHighlights.clear();
for (auto &it : atomHighlights) {
highlights_.push_back(std::move(it));
}
atomHighlights.clear();
}
// ****************************************************************************
void DrawMolMCHCircleAndLine::makeBondHighlights(
std::vector<std::unique_ptr<DrawShape>> &bondHighlights) {
for (auto hb : mcHighlightBondMap_) {
auto bond_idx = hb.first;
if (bond_idx < 0 ||
static_cast<unsigned>(bond_idx) >= drawMol_->getNumBonds()) {
throw ValueErrorException("Bond index out of range");
}
auto lineWidth = drawOptions_.bondLineWidth;
if (!drawOptions_.fillHighlights) {
lineWidth = getHighlightBondWidth(drawOptions_, bond_idx,
&highlightLinewidthMultipliers_);
}
auto bond = drawMol_->getBondWithIdx(bond_idx);
auto at1_idx = bond->getBeginAtomIdx();
auto at2_idx = bond->getEndAtomIdx();
auto at1_cds = atCds_[at1_idx];
auto at2_cds = atCds_[at2_idx];
auto perp = calcPerpendicular(at1_cds, at2_cds);
auto rad = 0.7 * drawOptions_.highlightRadius;
auto make_adjusted_line = [&](Point2D p1, Point2D p2,
const DrawColour &col) {
adjustLineEndForHighlight(at1_idx, p2, p1);
adjustLineEndForHighlight(at2_idx, p1, p2);
std::vector<Point2D> pts{p1, p2};
DrawShape *pl = new DrawShapeSimpleLine(
pts, lineWidth, drawOptions_.scaleBondWidth, col, at1_idx, at2_idx,
bond->getIdx(), noDash);
bondHighlights.emplace_back(pl);
};
if (hb.second.size() < 2) {
DrawColour col;
if (hb.second.empty()) {
col = drawOptions_.highlightColour;
} else {
col = hb.second.front();
}
if (drawOptions_.fillHighlights) {
std::vector<Point2D> line_pts;
line_pts.push_back(at1_cds + perp * rad);
line_pts.push_back(at2_cds + perp * rad);
line_pts.push_back(at2_cds - perp * rad);
line_pts.push_back(at1_cds - perp * rad);
DrawShape *pl = new DrawShapePolyLine(
line_pts, lineWidth, drawOptions_.scaleBondWidth, col, true,
at1_idx, at2_idx, bond->getIdx(), noDash);
bondHighlights.emplace_back(pl);
} else {
make_adjusted_line(at1_cds + perp * rad, at2_cds + perp * rad, col);
make_adjusted_line(at1_cds - perp * rad, at2_cds - perp * rad, col);
}
} else {
auto col_rad = 2.0 * rad / hb.second.size();
if (drawOptions_.fillHighlights) {
auto p1 = at1_cds - perp * rad;
auto p2 = at2_cds - perp * rad;
std::vector<Point2D> line_pts;
for (size_t i = 0; i < hb.second.size(); ++i) {
line_pts.clear();
line_pts.push_back(p1);
line_pts.push_back(p1 + perp * col_rad);
line_pts.push_back(p2 + perp * col_rad);
line_pts.push_back(p2);
DrawShape *pl = new DrawShapePolyLine(
line_pts, lineWidth, drawOptions_.scaleBondWidth, hb.second[i],
true, at1_idx, at2_idx, bond->getIdx(), noDash);
bondHighlights.emplace_back(pl);
p1 += perp * col_rad;
p2 += perp * col_rad;
}
} else {
std::vector<DrawColour> cols{hb.second};
if (cols.size() % 2) {
make_adjusted_line(at1_cds, at2_cds, cols[0]);
cols.erase(cols.begin());
}
int step = 0;
for (size_t i = 0; i < cols.size(); ++i) {
// draw even numbers from the bottom, odd from the top
auto offset = perp * (rad - step * col_rad);
if (!(i % 2)) {
make_adjusted_line(at1_cds - offset, at2_cds - offset, cols[i]);
} else {
make_adjusted_line(at1_cds + offset, at2_cds + offset, cols[i]);
step++;
}
}
}
}
}
}
// ****************************************************************************
void DrawMolMCHCircleAndLine::makeAtomHighlights(
std::vector<std::unique_ptr<DrawShape>> &atomHighlights) {
for (auto &ha : mcHighlightAtomMap_) {
if (ha.first < 0 ||
static_cast<unsigned>(ha.first) >= drawMol_->getNumAtoms()) {
throw ValueErrorException("Atom index out of range");
}
double xradius, yradius;
Point2D centre;
int lineWidth = getHighlightBondWidth(drawOptions_, -1, nullptr);
calcSymbolEllipse(ha.first, centre, xradius, yradius);
if (ha.second.size() == 1) {
Point2D radii(xradius, yradius);
std::vector<Point2D> pts{centre, radii};
DrawShape *ell =
new DrawShapeEllipse(pts, lineWidth, true, ha.second.front(),
drawOptions_.fillHighlights, ha.first);
atomHighlights.emplace_back(ell);
} else {
auto arc_size = 360.0 / double(ha.second.size());
auto arc_start = 270.0;
for (size_t i = 0; i < ha.second.size(); ++i) {
auto arc_stop = arc_start + arc_size;
if (arc_stop >= 360.0) {
arc_stop -= 360.0;
}
std::vector<Point2D> pts{centre, Point2D(xradius, yradius)};
DrawShape *arc = new DrawShapeArc(
pts, arc_start, arc_stop, lineWidth, true, ha.second[i],
drawOptions_.fillHighlights, ha.first);
atomHighlights.emplace_back(arc);
arc_start += arc_size;
if (arc_start >= 360.0) {
arc_start -= 360.0;
}
}
}
}
}
// ****************************************************************************
void DrawMolMCHCircleAndLine::adjustLineEndForHighlight(int at_idx, Point2D p1,
Point2D &p2) const {
// this code is transliterated from
// http://csharphelper.com/blog/2017/08/calculate-where-a-line-segment-and-an-ellipse-intersect-in-c/
// which has it in C#
double xradius, yradius;
Point2D centre;
calcSymbolEllipse(at_idx, centre, xradius, yradius);
if (xradius < 1.0e-6 || yradius < 1.0e-6) {
return;
}
adjustLineEndForEllipse(centre, xradius, yradius, p1, p2);
}
// ****************************************************************************
void DrawMolMCHCircleAndLine::calcSymbolEllipse(unsigned int atomIdx,
Point2D ¢re,
double &xradius,
double &yradius) const {
PRECONDITION(atomIdx < atCds_.size() && atomIdx < atomLabels_.size(), "")
centre = atCds_[atomIdx];
getAtomRadius(atomIdx, xradius, yradius);
if (drawOptions_.atomHighlightsAreCircles || !atomLabels_[atomIdx] ||
atomLabels_[atomIdx]->symbol_.empty()) {
return;
}
double x_min, y_min, x_max, y_max;
x_min = y_min = std::numeric_limits<double>::max();
x_max = y_max = std::numeric_limits<double>::lowest();
atomLabels_[atomIdx]->findExtremes(x_min, x_max, y_min, y_max);
static const double root_2 = sqrt(2.0);
xradius = std::max(xradius, root_2 * 0.5 * (x_max - x_min));
yradius = std::max(yradius, root_2 * 0.5 * (y_max - y_min));
centre.x = 0.5 * (x_max + x_min);
centre.y = 0.5 * (y_max + y_min);
}
// ****************************************************************************
void DrawMolMCHCircleAndLine::fixHighlightJoinProblems(
std::vector<std::unique_ptr<DrawShape>> &atomHighlights,
std::vector<std::unique_ptr<DrawShape>> &bondHighlights) {
// Sometimes, the bond highlights went outside the atom highlight ellipse
// they were supposed to be intersecting. This could occur particularly when
// the atom highlights were circles rather than ellipses. This code detects
// these cases and makes the atom highlight radius larger.
std::unordered_set<unsigned int> fettledAtoms;
for (unsigned int i = 0; i < atomHighlights.size(); ++i) {
auto &atomHL = atomHighlights[i];
for (auto &bondHL : bondHighlights) {
if (atomHL->atom1_ == bondHL->atom1_ ||
atomHL->atom1_ == bondHL->atom2_) {
// A multicoloured bond highlight is a polyline, with 4 points, so 2 is
// opposite 0. Normally a bond highlight is a single line, with
// only 2 points.
int p2 = bondHL->points_.size() == 2 ? 1 : 2;
bool ins = doesLineIntersectArc(
atomHL->points_[0], atomHL->points_[1].x, atomHL->points_[1].y, 0.0,
360.0, 0.0, bondHL->points_[0], bondHL->points_[p2]);
if (!ins) {
fettledAtoms.insert(i);
while (!ins) {
double dist1 = (atomHL->points_[0] - bondHL->points_[0]).length();
double dist2 = (atomHL->points_[0] - bondHL->points_[p2]).length();
double maxrad =
std::max(atomHL->points_[1].x, atomHL->points_[1].y);
// If it's a filled highlight, the bond highlight won't have been
// truncated at the outer radius of the circle, because there's no
// need. Set the dist2 to the radius now.
if (dist2 < 1.0e-4) {
dist2 = maxrad;
}
// This scales the radii of the ellipse by 1.25 times the
// ratio of the shorter distance of the bond highlight ends
// from the atom and the larger radius of the ellipse. It's
// to make sure the ellipse is definitely wide enough that the
// bond highlight intersects it.
double upscaler = 1.25 * std::min(dist1, dist2) / maxrad;
// We certainly don't want to make the ellipse smaller.
if (upscaler <= 1.0) {
upscaler = 1.1;
}
// For radii of the ellipse are in points_[1].
atomHL->points_[1] *= upscaler;
ins = doesLineIntersectArc(atomHL->points_[0], atomHL->points_[1].x,
atomHL->points_[1].y, 0.0, 360, 0.0,
bondHL->points_[0], bondHL->points_[p2]);
}
}
}
}
}
for (auto fa : fettledAtoms) {
// now adjust all the other bond highlights that end on this atom
auto &atomHL = atomHighlights[fa];
for (auto &bondHL : bondHighlights) {
if (atomHL->atom1_ == bondHL->atom1_ ||
atomHL->atom1_ == bondHL->atom2_) {
if ((atomHL->points_[0] - bondHL->points_[0]).lengthSq() <
(atomHL->points_[0] - bondHL->points_[1]).lengthSq()) {
adjustLineEndForEllipse(atomHL->points_[0], atomHL->points_[1].x,
atomHL->points_[1].y, bondHL->points_[1],
bondHL->points_[0]);
} else {
adjustLineEndForEllipse(atomHL->points_[0], atomHL->points_[1].x,
atomHL->points_[1].y, bondHL->points_[0],
bondHL->points_[1]);
}
}
}
}
}
} // namespace MolDraw2D_detail
} // namespace RDKit
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