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218 lines
7.1 KiB
C++
218 lines
7.1 KiB
C++
// $Id$
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/*
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*
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* Copyright (c) 2011, Novartis Institutes for BioMedical Research Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written
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*permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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#ifndef _RD_DRAWING_TO_SVG_H_
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#define _RD_DRAWING_TO_SVG_H_
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#include <GraphMol/MolDrawing/MolDrawing.h>
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namespace RDKit {
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namespace Drawing {
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namespace {
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std::string getColor(int atNum) {
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std::string res = "#000000";
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switch (atNum) {
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case 7:
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res = "#0000FF";
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break;
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case 8:
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res = "#FF0000";
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break;
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case 9:
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res = "#33CCCC";
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break;
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case 15:
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res = "#FF7F00";
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break;
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case 16:
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res = "#CCCC00";
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break;
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case 17:
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res = "#00CC00";
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break;
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case 35:
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res = "#7F4C19";
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break;
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case 0:
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res = "#7F7F7F";
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break;
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default:
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res = "#000000";
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}
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return res;
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}
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void drawLine(std::vector<int>::const_iterator &pos, std::ostringstream &sstr,
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unsigned int lineWidthMult) {
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int width = *pos++;
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width *= lineWidthMult;
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int dashed = *pos++;
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std::string dashString = "";
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switch (dashed) {
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case 0:
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break;
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case 2:
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dashString = ";stroke-dasharray:2, 6";
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break;
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default:
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dashString = ";stroke-dasharray:6, 6";
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}
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int an1 = *pos++;
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int an2 = *pos++;
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std::string c1 = getColor(an1);
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std::string c2 = getColor(an2);
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if (c1 == c2) {
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sstr << "<svg:path ";
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sstr << "d='M " << *pos << "," << *(pos + 1) << " " << *(pos + 2) << ","
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<< *(pos + 3) << "' ";
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pos += 4;
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sstr << "style='fill:none;fill-rule:evenodd;stroke:" << c1
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<< ";stroke-width:" << width
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<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
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<< dashString << "'";
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sstr << " />\n";
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} else {
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int xp1 = *pos++;
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int yp1 = *pos++;
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int xp2 = *pos++;
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int yp2 = *pos++;
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int mx = xp1 + (xp2 - xp1) / 2;
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int my = yp1 + (yp2 - yp1) / 2;
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sstr << "<svg:path ";
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sstr << "d='M " << xp1 << "," << yp1 << " " << mx << "," << my << "' ";
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sstr << "style='fill:none;fill-rule:evenodd;stroke:" << c1
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<< ";stroke-width:" << width
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<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
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<< dashString << "'";
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sstr << " />\n";
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sstr << "<svg:path ";
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sstr << "d='M " << mx << "," << my << " " << xp2 << "," << yp2 << "' ";
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sstr << "style='fill:none;fill-rule:evenodd;stroke:" << c2
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<< ";stroke-width:" << width
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<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
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<< dashString << "'";
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sstr << " />\n";
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}
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}
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void drawAtom(std::vector<int>::const_iterator &pos, std::ostringstream &sstr,
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unsigned int fontSz, bool includeAtomCircles = false) {
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int atNum = *pos++;
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int xp = *pos++;
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int yp = *pos++;
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int slen = *pos++;
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std::string label = "";
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for (unsigned int i = 0; i < slen; ++i) {
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label += (char)*pos++;
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}
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int orient = *pos++;
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if (label.length()) {
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int width = fontSz * label.length();
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int height = fontSz;
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sstr << "<svg:g transform='translate(" << xp << "," << yp
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<< ")'><svg:rect ";
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sstr << "style='opacity:1.0;fill:#FFFFFF;stroke:none'";
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sstr << " width='" << width << "' height='" << height << "'";
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sstr << " x='-" << width / 2 << "' y='-" << height / 2 << "'";
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sstr << "> </svg:rect>\n";
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sstr << "<svg:text";
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sstr << " style='font-size:" << fontSz
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<< "px;font-style:normal;font-weight:normal;line-height:125%;letter-"
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"spacing:0px;word-spacing:0px;fill-opacity:1;stroke:none;font-"
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"family:sans-serif;text-anchor:middle"
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<< ";fill:" << getColor(atNum) << "'";
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sstr << " y='" << .75 * fontSz / 2 << "'>";
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sstr << "<svg:tspan>";
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sstr << label << "</svg:tspan>";
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sstr << "</svg:text>";
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sstr << "</svg:g>\n";
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}
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if (includeAtomCircles) {
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#if 0
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sstr<<"<svg:circle cx='"<<xp<<"' cy='"<<yp<<"' r='5' />\n";
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#else
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sstr << "<svg:circle cx='" << xp << "' cy='" << yp
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<< "' r='0' style='fill:none;stroke:none' />\n";
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#endif
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}
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}
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} // end of anonymous namespace
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std::string DrawingToSVG(const std::vector<int> &drawing,
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unsigned int lineWidthMult = 2,
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unsigned int fontSize = 50,
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bool includeAtomCircles = false) {
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std::vector<int>::const_iterator pos = drawing.begin() + 2;
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if (*pos != RDKit::Drawing::BOUNDS) {
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std::cerr << "no bounds token found" << std::endl;
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return "";
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}
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pos += 3;
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unsigned int width, height;
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width = *pos++;
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height = *pos++;
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std::ostringstream sstr;
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sstr << "<?xml version='1.0' encoding='iso-8859-1'?>\n";
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sstr << "<svg:svg version='1.1' baseProfile='full'\n \
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xmlns:svg='http://www.w3.org/2000/svg'\n \
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xmlns:xlink='http://www.w3.org/1999/xlink'\n \
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xml:space='preserve'\n";
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sstr << "width='" << width << "px' height='" << height << "px' >\n";
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sstr << "<svg:rect ";
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sstr << "style='opacity:1.0;fill:#FFFFFF;stroke:none'";
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sstr << " width='" << width << "' height='" << height << "'";
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sstr << " x='0' y='0'";
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sstr << "> </svg:rect>\n";
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sstr << "<svg:g transform='translate(" << width * .05 << "," << height * .05
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<< ") scale(.85,.85)'>";
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while (pos != drawing.end()) {
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int token = *pos++;
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switch (token) {
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case RDKit::Drawing::LINE:
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drawLine(pos, sstr, lineWidthMult);
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break;
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case RDKit::Drawing::ATOM:
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drawAtom(pos, sstr, fontSize, includeAtomCircles);
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break;
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default:
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std::cerr << "unrecognized token: " << token << std::endl;
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}
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}
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sstr << "</svg:g></svg:svg>";
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return sstr.str();
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}
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} // end of namespace Drawing
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} // end of namespace RDKit
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#endif
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