File: DrawMolMCHCircleAndLine.cpp

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105
file content (311 lines) | stat: -rw-r--r-- 12,879 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
//
//  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 &centre,
                                                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