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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324
|
//
// Copyright (C) 2015 Greg Landrum
//
// @@ 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.
//
// derived from Dave Cosgrove's MolDraw2D
//
#include "MolDraw2DSVG.h"
#include <GraphMol/MolDraw2D/MolDraw2DDetails.h>
#include <sstream>
namespace RDKit {
namespace {
std::string DrawColourToSVG(const DrawColour &col) {
const char *convert = "0123456789ABCDEF";
std::string res(7, ' ');
res[0] = '#';
unsigned int v;
unsigned int i = 1;
v = int(255 * col.get<0>());
res[i++] = convert[v / 16];
res[i++] = convert[v % 16];
v = int(255 * col.get<1>());
res[i++] = convert[v / 16];
res[i++] = convert[v % 16];
v = int(255 * col.get<2>());
res[i++] = convert[v / 16];
res[i++] = convert[v % 16];
return res;
}
}
void MolDraw2DSVG::initDrawing() {
d_os << "<?xml version='1.0' encoding='iso-8859-1'?>\n";
d_os << "<svg:svg version='1.1' baseProfile='full'\n \
xmlns:svg='http://www.w3.org/2000/svg'\n \
xmlns:rdkit='http://www.rdkit.org/xml'\n \
xmlns:xlink='http://www.w3.org/1999/xlink'\n \
xml:space='preserve'\n";
d_os << "width='" << width() << "px' height='" << height() << "px' >\n";
// d_os<<"<svg:g transform='translate("<<width()*.05<<","<<height()*.05<<")
// scale(.85,.85)'>";
}
// ****************************************************************************
void MolDraw2DSVG::finishDrawing() {
// d_os << "</svg:g>";
d_os << "</svg:svg>\n";
}
// ****************************************************************************
void MolDraw2DSVG::setColour(const DrawColour &col) {
MolDraw2D::setColour(col);
}
// ****************************************************************************
void MolDraw2DSVG::drawLine(const Point2D &cds1, const Point2D &cds2) {
Point2D c1 = getDrawCoords(cds1);
Point2D c2 = getDrawCoords(cds2);
std::string col = DrawColourToSVG(colour());
unsigned int width = lineWidth();
std::string dashString = "";
const DashPattern &dashes = dash();
if (dashes.size()) {
std::stringstream dss;
dss << ";stroke-dasharray:";
std::copy(dashes.begin(), dashes.end() - 1,
std::ostream_iterator<unsigned int>(dss, ","));
dss << dashes.back();
dashString = dss.str();
}
d_os << "<svg:path ";
d_os << "d='M " << c1.x << "," << c1.y << " " << c2.x << "," << c2.y << "' ";
d_os << "style='fill:none;fill-rule:evenodd;stroke:" << col
<< ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< dashString << "'";
d_os << " />\n";
}
// ****************************************************************************
// draw the char, with the bottom left hand corner at cds
void MolDraw2DSVG::drawChar(char c, const Point2D &cds) {
unsigned int fontSz = scale() * fontSize();
std::string col = DrawColourToSVG(colour());
d_os << "<svg:text";
d_os << " x='" << cds.x;
d_os << "' y='" << cds.y << "'";
d_os << " style='font-size:" << fontSz
<< "px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;"
"font-family:sans-serif;text-anchor:start;"
<< "fill:" << col << "'";
d_os << " >";
d_os << c;
d_os << "</svg:text>";
}
// ****************************************************************************
void MolDraw2DSVG::drawPolygon(const std::vector<Point2D> &cds) {
PRECONDITION(cds.size() >= 3, "must have at least three points");
std::string col = DrawColourToSVG(colour());
unsigned int width = lineWidth();
std::string dashString = "";
d_os << "<svg:path ";
d_os << "d='M";
Point2D c0 = getDrawCoords(cds[0]);
d_os << " " << c0.x << "," << c0.y;
for (unsigned int i = 1; i < cds.size(); ++i) {
Point2D ci = getDrawCoords(cds[i]);
d_os << " " << ci.x << "," << ci.y;
}
d_os << " " << c0.x << "," << c0.y;
d_os << "' style='";
if (fillPolys())
d_os << "fill:" << col << ";fill-rule:evenodd;";
else
d_os << "fill:none;";
d_os << "stroke:" << col << ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< dashString << "'";
d_os << " />\n";
}
void MolDraw2DSVG::drawEllipse(const Point2D &cds1, const Point2D &cds2) {
Point2D c1 = getDrawCoords(cds1);
Point2D c2 = getDrawCoords(cds2);
double w = c2.x - c1.x;
double h = c2.y - c1.y;
double cx = c1.x + w / 2;
double cy = c1.y + h / 2;
w = w > 0 ? w : -1 * w;
h = h > 0 ? h : -1 * h;
std::string col = DrawColourToSVG(colour());
unsigned int width = lineWidth();
std::string dashString = "";
d_os << "<svg:ellipse"
<< " cx='" << cx << "'"
<< " cy='" << cy << "'"
<< " rx='" << w / 2 << "'"
<< " ry='" << h / 2 << "'";
d_os << " style='";
if (fillPolys())
d_os << "fill:" << col << ";fill-rule:evenodd;";
else
d_os << "fill:none;";
d_os << "stroke:" << col << ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< dashString << "'";
d_os << " />\n";
}
// ****************************************************************************
void MolDraw2DSVG::clearDrawing() {
std::string col = DrawColourToSVG(drawOptions().backgroundColour);
d_os << "<svg:rect";
d_os << " style='opacity:1.0;fill:" << col << ";stroke:none'";
d_os << " width='" << width() << "' height='" << height() << "'";
d_os << " x='0' y='0'";
d_os << "> </svg:rect>\n";
}
// ****************************************************************************
void MolDraw2DSVG::setFontSize(double new_size) {
MolDraw2D::setFontSize(new_size);
// double font_size_in_points = fontSize() * scale();
}
// ****************************************************************************
// using the current scale, work out the size of the label in molecule
// coordinates
void MolDraw2DSVG::getStringSize(const std::string &label, double &label_width,
double &label_height) const {
label_width = 0.0;
label_height = 0.0;
TextDrawType draw_mode = TextDrawNormal;
bool had_a_super = false;
bool had_a_sub = false;
for (int i = 0, is = label.length(); i < is; ++i) {
// setStringDrawMode moves i along to the end of any <sub> or <sup>
// markup
if ('<' == label[i] && setStringDrawMode(label, draw_mode, i)) {
continue;
}
label_height = fontSize();
double char_width =
fontSize() *
static_cast<double>(MolDraw2D_detail::char_widths[(int)label[i]]) /
MolDraw2D_detail::char_widths[(int)'M'];
if (TextDrawSubscript == draw_mode) {
char_width *= 0.5;
had_a_sub = true;
} else if (TextDrawSuperscript == draw_mode) {
char_width *= 0.5;
had_a_super = true;
}
label_width += char_width;
}
// subscript keeps its bottom in line with the bottom of the bit chars,
// superscript goes above the original char top by a bit (empirical)
if (had_a_super) {
label_height *= 1.1;
}
if (had_a_sub) {
label_height *= 1.1;
}
}
// ****************************************************************************
// draws the string centred on cds
void MolDraw2DSVG::drawString(const std::string &str, const Point2D &cds) {
unsigned int fontSz = scale() * fontSize();
double string_width, string_height;
getStringSize(str, string_width, string_height);
double draw_x = cds.x - string_width / 2.0;
double draw_y = cds.y - string_height / 2.0;
#if 0
// for debugging text output
DrawColour tcolour =colour();
setColour(DrawColour(.8,.8,.8));
std::vector<Point2D> poly;
poly.push_back(Point2D(draw_x,draw_y));
poly.push_back(Point2D(draw_x+string_width,draw_y));
poly.push_back(Point2D(draw_x+string_width,draw_y+string_height));
poly.push_back(Point2D(draw_x,draw_y+string_height));
drawPolygon(poly);
setColour(tcolour);
#endif
std::string col = DrawColourToSVG(colour());
Point2D draw_coords = getDrawCoords(Point2D(draw_x, draw_y));
d_os << "<svg:text";
d_os << " x='" << draw_coords.x;
d_os << "' y='" << draw_coords.y << "'";
d_os << " style='font-size:" << fontSz
<< "px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;"
"font-family:sans-serif;text-anchor:start;"
<< "fill:" << col << "'";
d_os << " >";
TextDrawType draw_mode =
TextDrawNormal; // 0 for normal, 1 for superscript, 2 for subscript
std::string span;
bool first_span = true;
for (int i = 0, is = str.length(); i < is; ++i) {
// setStringDrawMode moves i along to the end of any <sub> or <sup>
// markup
if ('<' == str[i] && setStringDrawMode(str, draw_mode, i)) {
if (!first_span) {
d_os << span << "</svg:tspan>";
span = "";
}
first_span = false;
d_os << "<svg:tspan";
switch (draw_mode) {
case TextDrawSuperscript:
d_os << " style='baseline-shift:super;font-size:" << fontSz * 0.75
<< "px;"
<< "'";
break;
case TextDrawSubscript:
d_os << " style='baseline-shift:sub;font-size:" << fontSz * 0.75
<< "px;"
<< "'";
break;
default:
break;
}
d_os << ">";
continue;
}
if (first_span) {
first_span = false;
d_os << "<svg:tspan>";
span = "";
}
span += str[i];
}
d_os << span << "</svg:tspan>";
d_os << "</svg:text>\n";
}
void MolDraw2DSVG::tagAtoms(const ROMol &mol) {
PRECONDITION(d_os, "no output stream");
ROMol::VERTEX_ITER this_at, end_at;
boost::tie(this_at, end_at) = mol.getVertices();
while (this_at != end_at) {
int this_idx = mol[*this_at]->getIdx();
++this_at;
Point2D pos = getDrawCoords(atomCoords()[this_idx]);
std::string lbl = atomSyms()[this_idx].first;
d_os << "<rdkit:atom"
<< " idx=\"" << this_idx + 1 << "\"";
if (lbl != "") {
d_os << " label=\"" << lbl << "\"";
}
d_os << " x=\"" << pos.x << "\""
<< " y=\"" << pos.y << "\""
<< " />" << std::endl;
}
}
} // EO namespace RDKit
|