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//
// 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 <GraphMol/SmilesParse/SmilesWrite.h>
#include <Geometry/point.h>
#include <boost/algorithm/string.hpp>
#include <boost/format.hpp>
#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>());
if (v > 255)
throw ValueErrorException(
"elements of the color should be between 0 and 1");
res[i++] = convert[v / 16];
res[i++] = convert[v % 16];
v = int(255 * col.get<1>());
if (v > 255)
throw ValueErrorException(
"elements of the color should be between 0 and 1");
res[i++] = convert[v / 16];
res[i++] = convert[v % 16];
v = int(255 * col.get<2>());
if (v > 255)
throw ValueErrorException(
"elements of the color should be between 0 and 1");
res[i++] = convert[v / 16];
res[i++] = convert[v % 16];
return res;
}
} // namespace
void MolDraw2DSVG::initDrawing() {
d_os << "<?xml version='1.0' encoding='iso-8859-1'?>\n";
d_os << "<svg version='1.1' baseProfile='full'\n \
xmlns='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<<"<g transform='translate("<<width()*.05<<","<<height()*.05<<")
// scale(.85,.85)'>";
}
// ****************************************************************************
void MolDraw2DSVG::finishDrawing() {
// d_os << "</g>";
d_os << "</svg>\n";
}
// ****************************************************************************
void MolDraw2DSVG::setColour(const DrawColour &col) {
MolDraw2D::setColour(col);
}
void MolDraw2DSVG::drawWavyLine(const Point2D &cds1, const Point2D &cds2,
const DrawColour &col1, const DrawColour &col2,
unsigned int nSegments, double vertOffset) {
PRECONDITION(nSegments > 1, "too few segments");
RDUNUSED_PARAM(col2);
if (nSegments % 2)
++nSegments; // we're going to assume an even number of segments
setColour(col1);
Point2D perp = calcPerpendicular(cds1, cds2);
Point2D delta = (cds2 - cds1);
perp *= vertOffset;
delta /= nSegments;
Point2D c1 = getDrawCoords(cds1);
std::string col = DrawColourToSVG(colour());
unsigned int width = lineWidth();
d_os << "<path ";
d_os << "d='M" << c1.x << "," << c1.y;
for (unsigned int i = 0; i < nSegments; ++i) {
Point2D startpt = cds1 + delta * i;
Point2D segpt = getDrawCoords(startpt + delta);
Point2D cpt1 =
getDrawCoords(startpt + delta / 3. + perp * (i % 2 ? -1 : 1));
Point2D cpt2 =
getDrawCoords(startpt + delta * 2. / 3. + perp * (i % 2 ? -1 : 1));
d_os << " C" << cpt1.x << "," << cpt1.y << " " << cpt2.x << "," << cpt2.y
<< " " << segpt.x << "," << segpt.y;
}
d_os << "' ";
d_os << "style='fill:none;stroke:" << col << ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< "'";
d_os << " />\n";
}
// ****************************************************************************
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 << "<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 << "<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 << "</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 << "<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 << "<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 << "<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 << "> </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;
}
}
namespace {
void escape_xhtml(std::string &data) {
boost::algorithm::replace_all(data, "&", "&");
boost::algorithm::replace_all(data, "\"", """);
boost::algorithm::replace_all(data, "\'", "'");
boost::algorithm::replace_all(data, "<", "<");
boost::algorithm::replace_all(data, ">", ">");
}
} // namespace
// ****************************************************************************
// 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 << "<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) {
escape_xhtml(span);
d_os << span << "</tspan>";
span = "";
}
first_span = false;
d_os << "<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 << "<tspan>";
span = "";
}
span += str[i];
}
escape_xhtml(span);
d_os << span << "</tspan>";
d_os << "</text>\n";
}
static const char *RDKIT_SVG_VERSION = "0.9";
void MolDraw2DSVG::addMoleculeMetadata(const ROMol &mol, int confId) const {
PRECONDITION(d_os, "no output stream");
d_os << "<metadata>" << std::endl;
d_os << "<rdkit:mol"
<< " xmlns:rdkit = \"http://www.rdkit.org/xml\""
<< " version=\"" << RDKIT_SVG_VERSION << "\""
<< ">" << std::endl;
for (const auto atom : mol.atoms()) {
d_os << "<rdkit:atom idx=\"" << atom->getIdx() + 1 << "\"";
bool doKekule = false, allHsExplicit = true, isomericSmiles = true;
d_os << " atom-smiles=\""
<< SmilesWrite::GetAtomSmiles(atom, doKekule, nullptr, allHsExplicit,
isomericSmiles)
<< "\"";
auto tag = boost::str(boost::format("_atomdrawpos_%d") % confId);
const Conformer &conf = mol.getConformer(confId);
RDGeom::Point3D pos = conf.getAtomPos(atom->getIdx());
Point2D dpos(pos.x, pos.y);
if (atom->hasProp(tag))
dpos = atom->getProp<Point2D>(tag);
else
dpos = getDrawCoords(dpos);
d_os << " drawing-x=\"" << dpos.x << "\""
<< " drawing-y=\"" << dpos.y << "\"";
d_os << " x=\"" << pos.x << "\""
<< " y=\"" << pos.y << "\""
<< " z=\"" << pos.z << "\"";
d_os << " />" << std::endl;
}
for (const auto bond : mol.bonds()) {
d_os << "<rdkit:bond idx=\"" << bond->getIdx() + 1 << "\"";
d_os << " begin-atom-idx=\"" << bond->getBeginAtomIdx() + 1 << "\"";
d_os << " end-atom-idx=\"" << bond->getEndAtomIdx() + 1 << "\"";
bool doKekule = false, allBondsExplicit = true;
d_os << " bond-smiles=\""
<< SmilesWrite::GetBondSmiles(bond, -1, doKekule, allBondsExplicit)
<< "\"";
d_os << " />" << std::endl;
}
d_os << "</rdkit:mol></metadata>" << std::endl;
}
void MolDraw2DSVG::addMoleculeMetadata(const std::vector<ROMol *> &mols,
const std::vector<int> confIds) const {
for (unsigned int i = 0; i < mols.size(); ++i) {
int confId = -1;
if (confIds.size() == mols.size()) confId = confIds[i];
addMoleculeMetadata(*(mols[i]), confId);
}
};
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;
}
}
} // namespace RDKit
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