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synced 2026-06-03 21:44:30 +08:00
Fix layout of reaction components in reaction drawing. (#9302)
* Fix layout of reaction components in reaction drawing. * <sigh> --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
This commit is contained in:
David Cosgrove
committed by
greg landrum
greg landrum
parent
e6b549da36
commit
41fa15f4a1
@@ -1116,11 +1116,13 @@ void DrawMol::calculateScale() {
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partitionForLegend();
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if (xRange_ > 1e-4 || yRange_ > 1e-4) {
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double widthForScale = molWidth_ > 0 ? double(molWidth_) : double(drawWidth_);
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double widthForScale =
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molWidth_ > 0 ? double(molWidth_) : double(drawWidth_);
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const bool sideLegendHoriz =
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!legend_.empty() &&
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(drawOptions_.legendPosition == MolDrawOptions::LegendPosition::Left ||
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drawOptions_.legendPosition == MolDrawOptions::LegendPosition::Right) &&
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drawOptions_.legendPosition ==
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MolDrawOptions::LegendPosition::Right) &&
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!drawOptions_.legendVerticalText;
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if (sideLegendHoriz && molWidth_ > 0) {
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// Keep a minimum absolute side gap of 8 px so labels do not crowd the
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@@ -1132,8 +1134,7 @@ void DrawMol::calculateScale() {
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widthForScale = double(molWidth_) - g;
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}
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}
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newScale =
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std::min(widthForScale / xRange_, double(molHeight_) / yRange_);
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newScale = std::min(widthForScale / xRange_, double(molHeight_) / yRange_);
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double fix_scale = newScale;
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// after all that, use the fixed scale unless it's too big, in which case
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// scale the drawing down to fit.
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@@ -1402,6 +1403,7 @@ void DrawMol::shrinkToFit(bool withPadding) {
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} else {
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legendHeight_ = 0;
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molHeight_ = height_;
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molWidth_ = drawWidth_;
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drawHeight_ = height_ * (1 - 2 * padding);
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}
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}
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@@ -1801,24 +1803,23 @@ std::vector<std::string> split_legend_bits(const std::string &legend,
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return legend_bits;
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}
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boost::split(legend_bits, legend, boost::is_any_of("\n"));
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legend_bits.erase(std::remove_if(legend_bits.begin(), legend_bits.end(),
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[](const std::string &s) {
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return s.empty();
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}),
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legend_bits.end());
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legend_bits.erase(
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std::remove_if(legend_bits.begin(), legend_bits.end(),
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[](const std::string &s) { return s.empty(); }),
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legend_bits.end());
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return legend_bits;
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}
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void place_bottom_legend(const std::vector<std::string> &legend_bits,
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double relFontScale, const DrawColour &legendColour,
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DrawText &textDrawer, double baseX, double baseY,
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double drawWidth, double drawHeight,
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std::vector<std::unique_ptr<DrawAnnotation>> &legends) {
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void place_bottom_legend(
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const std::vector<std::string> &legend_bits, double relFontScale,
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const DrawColour &legendColour, DrawText &textDrawer, double baseX,
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double baseY, double drawWidth, double drawHeight,
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std::vector<std::unique_ptr<DrawAnnotation>> &legends) {
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Point2D loc(baseX + drawWidth / 2.0, baseY + drawHeight);
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for (const auto &bit : legend_bits) {
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legends.emplace_back(new DrawAnnotation(bit, TextAlignType::MIDDLE, "legend",
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relFontScale, loc, legendColour,
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textDrawer));
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legends.emplace_back(new DrawAnnotation(bit, TextAlignType::MIDDLE,
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"legend", relFontScale, loc,
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legendColour, textDrawer));
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}
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double xmin, xmax, ymin, ymax;
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double lastAbove = 0.0;
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@@ -1847,7 +1848,8 @@ void place_top_legend(const std::vector<std::string> &legend_bits,
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for (size_t i = 0; i < legend_bits.size(); ++i) {
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double height, width;
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DrawAnnotation da(legend_bits[i], TextAlignType::MIDDLE, "legend",
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relFontScale, Point2D(0.0, 0.0), legendColour, textDrawer);
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relFontScale, Point2D(0.0, 0.0), legendColour,
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textDrawer);
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da.getDimensions(width, height);
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total_h += height;
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if (i + 1 < legend_bits.size()) {
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@@ -1859,13 +1861,14 @@ void place_top_legend(const std::vector<std::string> &legend_bits,
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for (size_t i = 0; i < legend_bits.size(); ++i) {
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double height, width;
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DrawAnnotation da(legend_bits[i], TextAlignType::MIDDLE, "legend",
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relFontScale, Point2D(0.0, 0.0), legendColour, textDrawer);
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relFontScale, Point2D(0.0, 0.0), legendColour,
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textDrawer);
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da.getDimensions(width, height);
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y += height / 2.0;
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Point2D loc(baseX + drawWidth / 2.0, y);
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legends.emplace_back(new DrawAnnotation(legend_bits[i], TextAlignType::MIDDLE,
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"legend", relFontScale, loc,
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legendColour, textDrawer));
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legends.emplace_back(
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new DrawAnnotation(legend_bits[i], TextAlignType::MIDDLE, "legend",
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relFontScale, loc, legendColour, textDrawer));
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y += height / 2.0;
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if (i + 1 < legend_bits.size()) {
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y += gap;
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@@ -1876,8 +1879,9 @@ void place_top_legend(const std::vector<std::string> &legend_bits,
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void place_side_legend(const std::vector<std::string> &legend_bits,
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double relFontScale, const DrawColour &legendColour,
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DrawText &textDrawer, bool vertText, bool is_left,
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double baseX, double baseY, int legendWidth, int molWidth,
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double drawWidth, double drawHeight, double marginPadding,
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double baseX, double baseY, int legendWidth,
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int molWidth, double drawWidth, double drawHeight,
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double marginPadding,
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std::vector<std::unique_ptr<DrawAnnotation>> &legends) {
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if (legend_bits.empty()) {
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return;
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@@ -1925,9 +1929,9 @@ void place_side_legend(const std::vector<std::string> &legend_bits,
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for (size_t i = 0; i < legend_bits.size(); ++i) {
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y += max_h / 2.0;
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Point2D loc(stripCentreX, y);
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legends.emplace_back(new DrawAnnotation(legend_bits[i], TextAlignType::MIDDLE,
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"legend", relFontScale, loc,
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legendColour, textDrawer));
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legends.emplace_back(
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new DrawAnnotation(legend_bits[i], TextAlignType::MIDDLE, "legend",
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relFontScale, loc, legendColour, textDrawer));
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y += max_h / 2.0;
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if (i + 1 < legend_bits.size()) {
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y += gap;
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@@ -1955,9 +1959,9 @@ void place_side_legend(const std::vector<std::string> &legend_bits,
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da.getDimensions(width, height);
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y += height / 2.0;
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Point2D loc(stripCentreX, y);
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legends.emplace_back(new DrawAnnotation(legend_bits[i], TextAlignType::MIDDLE,
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"legend", relFontScale, loc,
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legendColour, textDrawer));
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legends.emplace_back(
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new DrawAnnotation(legend_bits[i], TextAlignType::MIDDLE, "legend",
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relFontScale, loc, legendColour, textDrawer));
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y += height / 2.0;
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if (i + 1 < legend_bits.size()) {
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y += gap;
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@@ -2007,7 +2011,8 @@ void DrawMol::extractLegend() {
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(drawOptions_.legendPosition == MolDrawOptions::LegendPosition::Left ||
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drawOptions_.legendPosition == MolDrawOptions::LegendPosition::Right) &&
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!vertText;
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if (total_width > maxWidth && maxWidth > 0 && !flexiCanvasX_ && !sideHorizontal) {
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if (total_width > maxWidth && maxWidth > 0 && !flexiCanvasX_ &&
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!sideHorizontal) {
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relFontScale *= maxWidth / total_width;
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calc_legend_dims(legend_bits, relFontScale, drawOptions_.legendColour,
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textDrawer_, total_width, total_height);
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@@ -2064,9 +2069,8 @@ void DrawMol::extractLegend() {
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}
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const double gap = calc_line_gap(textDrawer_, vertText, relFontScale);
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const size_t n = legend_bits.size();
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const double span =
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static_cast<double>(n) * max_h +
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(n > 1 ? static_cast<double>(n - 1) * gap : 0.0);
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const double span = static_cast<double>(n) * max_h +
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(n > 1 ? static_cast<double>(n - 1) * gap : 0.0);
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if (span <= avail || span <= 0.0) {
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break;
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}
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@@ -2098,9 +2102,9 @@ void DrawMol::extractLegend() {
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break;
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case MolDrawOptions::LegendPosition::Right:
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place_side_legend(legend_bits, relFontScale, drawOptions_.legendColour,
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textDrawer_, vertText, false, baseX, baseY, legendWidth_,
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molWidth_, drawWidth_, drawHeight_, marginPadding_,
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legends_);
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textDrawer_, vertText, false, baseX, baseY,
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legendWidth_, molWidth_, drawWidth_, drawHeight_,
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marginPadding_, legends_);
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break;
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}
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}
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@@ -375,6 +375,7 @@ const std::map<std::string, std::hash_result_t> SVG_HASHES = {
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{"testDrawingExtentsInclude_allButHighlights.svg", 1604243819U},
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{"testDrawingExtentsIncludeWithHighlights_allButHighlights.svg",
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436783789U},
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{"test_Github9301_1.svg", 3573122884U},
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{"test_Github9280_1.0.svg", 1658116840U},
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{"test_Github9280_2.0.svg", 1805554327U},
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{"test_Github9280_0.3.svg", 893100468U},
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@@ -11361,6 +11362,37 @@ M END
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}
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}
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TEST_CASE("Github9301 - reaction layout regression") {
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std::unique_ptr<ChemicalReaction> rxn(RxnSmartsToChemicalReaction(
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"[CH3:1][C:2](=[O:3])[OH:4].[CH3:5][NH2:6]>CC(O)C.[Pt]>[CH3:1][C:2](=[O:3])[NH:6][CH3:5].[OH2:4]"));
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MolDraw2DSVG drawer(450, 200, 450, 200, NO_FREETYPE);
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drawer.drawReaction(*rxn);
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drawer.finishDrawing();
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std::ofstream outs("test_Github9301_1.svg");
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auto txt = drawer.getDrawingText();
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outs << txt;
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outs.close();
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const static std::regex atom0(
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"<text x='(\\d+\\.\\d+)' y='(\\d+\\.\\d+)' class='atom-0'.* >C</text>");
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std::ptrdiff_t const match_count(
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std::distance(std::sregex_iterator(txt.begin(), txt.end(), atom0),
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std::sregex_iterator()));
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CHECK(match_count == 3);
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auto match_begin = std::sregex_iterator(txt.begin(), txt.end(), atom0);
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std::smatch match = *match_begin;
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CHECK_THAT(stod(match[1]), Catch::Matchers::WithinAbs(40.2, 0.1));
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CHECK_THAT(stod(match[2]), Catch::Matchers::WithinAbs(125.8, 0.1));
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++match_begin;
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match = *match_begin;
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CHECK_THAT(stod(match[1]), Catch::Matchers::WithinAbs(138.3, 0.1));
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CHECK_THAT(stod(match[2]), Catch::Matchers::WithinAbs(104.5, 0.1));
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++match_begin;
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match = *match_begin;
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CHECK_THAT(stod(match[1]), Catch::Matchers::WithinAbs(355.9, 0.1));
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CHECK_THAT(stod(match[2]), Catch::Matchers::WithinAbs(80.0, 0.1));
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check_file_hash("test_Github9301_1.svg");
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}
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TEST_CASE("Github 9280 - font scaling bug") {
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auto mol = "CC(C)Oc1ccc(N2CCc3nccc(C(=O)Nc4ccccn4)c3C2)nc1"_smiles;
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{
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