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
|
//
// 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)
//
// A set of shapes used in 2D drawing.d Not part of the public API.
#ifndef RDKIT_DRAWSHAPE_H
#define RDKIT_DRAWSHAPE_H
#include <vector>
#include <Geometry/point.h>
#include <GraphMol/MolDraw2D/MolDraw2DHelpers.h>
namespace RDKit {
class MolDraw2D;
const DashPattern noDash;
const DashPattern dots{2.0, 6.0};
const DashPattern dashes{6.0, 4.0};
const DashPattern shortDashes{2.0, 2.0};
namespace MolDraw2D_detail {
struct StringRect;
class DrawShape {
public:
DrawShape(const std::vector<Point2D> &points, double lineWidth = 2.0,
bool scaleLineWidth = false,
DrawColour lineColour = DrawColour(0, 0, 0), bool fill = false,
int atom1 = -1, int atom2 = -1, int bond = -1);
DrawShape(const DrawShape &) = delete;
DrawShape(DrawShape &&) = delete;
virtual ~DrawShape() = default;
DrawShape &operator=(const DrawShape &) = delete;
DrawShape &operator=(DrawShape &&) = delete;
void draw(MolDraw2D &drawer);
virtual void myDraw(MolDraw2D &drawer) const = 0;
virtual void findExtremes(double &xmin, double &xmax, double &ymin,
double &ymax) const;
virtual void scale(const Point2D &scale_factor);
virtual void move(const Point2D &trans);
virtual bool doesRectClash(const StringRect &rect, double padding) const;
std::vector<Point2D> points_;
double lineWidth_;
bool scaleLineWidth_;
DrawColour lineColour_;
bool fill_;
int atom1_, atom2_, bond_;
};
class DrawShapeArrow : public DrawShape {
public:
DrawShapeArrow(const std::vector<Point2D> &points, double lineWidth = 2.0,
bool scaleLineWidth = false,
DrawColour lineColour = DrawColour(0, 0, 0), bool fill = false,
int atom1 = -1, int atom2 = -1, int bond = -1,
double frac = 0.2, double angle = M_PI / 6);
DrawShapeArrow(const DrawShapeArrow &) = delete;
DrawShapeArrow(DrawShapeArrow &&) = delete;
~DrawShapeArrow() = default;
DrawShapeArrow &operator=(const DrawShapeArrow &) = delete;
DrawShapeArrow &operator=(DrawShapeArrow &&) = delete;
void myDraw(MolDraw2D &drawer) const override;
bool doesRectClash(const StringRect &rect, double padding) const override;
double frac_;
double angle_;
};
class DrawShapeEllipse : public DrawShape {
public:
// Points should be size 2 - the first entry is the centre, the second
// gives the x and y radii of the ellipse.
DrawShapeEllipse(const std::vector<Point2D> &points, double lineWidth = 2,
bool scaleLineWidth = false,
DrawColour lineColour = DrawColour(0, 0, 0),
bool fill = false, int atom1 = -1);
DrawShapeEllipse(const DrawShapeEllipse &) = delete;
DrawShapeEllipse(DrawShapeEllipse &&) = delete;
~DrawShapeEllipse() = default;
DrawShapeEllipse &operator=(const DrawShapeEllipse &) = delete;
DrawShapeEllipse &operator=(DrawShapeEllipse &&) = delete;
void myDraw(MolDraw2D &drawer) const override;
void findExtremes(double &xmin, double &xmax, double &ymin,
double &ymax) const override;
void move(const Point2D &trans) override;
bool doesRectClash(const StringRect &rect, double padding) const override;
};
class DrawShapeSimpleLine : public DrawShape {
public:
DrawShapeSimpleLine(const std::vector<Point2D> &points,
double lineWidth = 2.0, bool scaleLineWidth = false,
DrawColour lineColour = DrawColour(0, 0, 0),
int atom1 = -1, int atom2 = -1, int bond = -1,
DashPattern dashPattern = noDash);
DrawShapeSimpleLine(const DrawShapeSimpleLine &) = delete;
DrawShapeSimpleLine(DrawShapeSimpleLine &&) = delete;
~DrawShapeSimpleLine() = default;
DrawShapeSimpleLine &operator=(const DrawShapeSimpleLine &) = delete;
DrawShapeSimpleLine &operator=(DrawShapeSimpleLine &&) = delete;
void myDraw(MolDraw2D &drawer) const override;
bool doesRectClash(const StringRect &rect, double padding) const override;
DashPattern dashPattern_;
};
class DrawShapePolyLine : public DrawShape {
public:
DrawShapePolyLine(const std::vector<Point2D> &points, double lineWidth = 2.0,
bool scaleLineWidth = false,
DrawColour lineColour = DrawColour(0, 0, 0),
bool fill = false, int atom1 = -1, int atom2 = -1,
int bond = -1, DashPattern dashPattern = noDash);
DrawShapePolyLine(const DrawShapePolyLine &) = delete;
DrawShapePolyLine(DrawShapePolyLine &&) = delete;
~DrawShapePolyLine() = default;
DrawShapePolyLine &operator=(const DrawShapePolyLine &) = delete;
DrawShapePolyLine &operator=(DrawShapePolyLine &&) = delete;
void myDraw(MolDraw2D &drawer) const override;
bool doesRectClash(const StringRect &rect, double padding) const override;
DashPattern dashPattern_;
};
class DrawShapeSolidWedge : public DrawShape {
public:
DrawShapeSolidWedge(const std::vector<Point2D> points, const DrawColour &col1,
const DrawColour &col2, bool splitBonds,
std::vector<Point2D> &otherBondVecs,
double lineWidth = 1.0, int atom1 = -1, int atom2 = -1,
int bond = -1);
DrawShapeSolidWedge(const DrawShapeSolidWedge &) = delete;
DrawShapeSolidWedge(DrawShapeSolidWedge &&) = delete;
~DrawShapeSolidWedge() = default;
DrawShapeSolidWedge &operator=(const DrawShapeSolidWedge &) = delete;
DrawShapeSolidWedge &operator=(DrawShapeSolidWedge &&) = delete;
void buildTriangles();
void buildSingleColorTriangles();
void buildTwoColorTriangles();
void myDraw(MolDraw2D &drawer) const override;
bool doesRectClash(const StringRect &rect, double padding) const override;
// if otherBondVecs_.size() > 2, then we only want the two vecs with the
// widest angle between them.
void trimOtherBondVecs();
// if there are 2 otherBondVecs_ (assuming we've already trimmed down to 2 if
// necessary) make sure the first is on the points_[1] side, the second on
// the points_[2] side, so that the merging of the triangles to the bond
// lines is correct.
void orderOtherBondVecs();
DrawColour col2_;
bool splitBonds_;
std::vector<Point2D> otherBondVecs_;
};
class DrawShapeDashedWedge : public DrawShape {
public:
// oneLessDash means that the last dash at the fat end of the wedge
// isn't drawn. The wedge will be as fat as it would have been with
// the extra dash. This is so that bonds coming out of the fat end
// of the wedge aren't directly incident on a dash.
DrawShapeDashedWedge(const std::vector<Point2D> points,
const DrawColour &col1, const DrawColour &col2,
bool oneLessDash = true, double lineWidth = 1.0,
int atom1 = -1, int atom2 = -1, int bond = -1);
DrawShapeDashedWedge(const DrawShapeDashedWedge &) = delete;
DrawShapeDashedWedge(DrawShapeDashedWedge &&) = delete;
~DrawShapeDashedWedge() = default;
DrawShapeDashedWedge &operator=(const DrawShapeDashedWedge &) = delete;
DrawShapeDashedWedge &operator=(DrawShapeDashedWedge &&) = delete;
void buildLines();
void myDraw(MolDraw2D &drawer) const override;
void scale(const Point2D &scale_factor) override;
void move(const Point2D &trans) override;
void findExtremes(double &xmin, double &xmax, double &ymin,
double &ymax) const override;
bool doesRectClash(const StringRect &rect, double padding) const override;
DrawColour col2_;
bool oneLessDash_;
std::vector<DrawColour> lineColours_;
// for when we re-create the lines, such as after scaling, this is
// the initial points[0-2] from the c'tor.
Point2D at1Cds_, end1Cds_, end2Cds_;
};
class DrawShapeWavyLine : public DrawShape {
public:
DrawShapeWavyLine(const std::vector<Point2D> points, double lineWidth = 2.0,
bool scaleLineWidth = false,
const DrawColour &col1 = DrawColour(0, 0, 0),
const DrawColour &col2 = DrawColour(0, 0, 0),
double offset = 0.05, int atom1 = -1, int atom2 = -1,
int bond = -1);
DrawShapeWavyLine(const DrawShapeWavyLine &) = delete;
DrawShapeWavyLine(DrawShapeWavyLine &&) = delete;
~DrawShapeWavyLine() = default;
DrawShapeWavyLine &operator=(const DrawShapeWavyLine &) = delete;
DrawShapeWavyLine &operator=(DrawShapeWavyLine &&) = delete;
void myDraw(MolDraw2D &drawer) const override;
void scale(const Point2D &scaleFactor) override;
bool doesRectClash(const StringRect &rect, double padding) const override;
DrawColour col2_;
double offset_;
};
class DrawShapeArc : public DrawShape {
public:
// draw the arc of an ellipse between ang1 and ang2. Note that 0 is
// at 3 o-clock and 90 at 12 o'clock as you'd expect from your maths.
// BUT because y increases down the screen, the angles go anticlockwise, such
// that 90 is actually at 6 o'clock on the screen.
// ang2 must be > ang1 - it won't draw backwards. Angles in degrees,
// between 0 and 360.0.
// Points should be size 2 - the first entry is the centre, the second
// gives the x and y radii of the ellipse.
DrawShapeArc(const std::vector<Point2D> points, double ang1, double ang2,
double lineWidth = 2.0, bool scaleLineWidth = false,
const DrawColour &col1 = DrawColour(0, 0, 0), bool fill = false,
int atom1 = -1);
DrawShapeArc(const DrawShapeArc &) = delete;
DrawShapeArc(DrawShapeArc &&) = delete;
~DrawShapeArc() = default;
DrawShapeArc &operator=(const DrawShapeArc &) = delete;
DrawShapeArc &operator=(DrawShapeArc &&) = delete;
void myDraw(MolDraw2D &drawer) const override;
void findExtremes(double &xmin, double &xmax, double &ymin,
double &ymax) const override;
void move(const Point2D &trans) override;
bool doesRectClash(const StringRect &rect, double padding) const override;
double ang1_, ang2_;
};
} // namespace MolDraw2D_detail
} // namespace RDKit
#endif // RDKIT_DRAWSHAPE_H
|
