DrawingToSVG.h
Go to the documentation of this file.
// $Id$
/*
*
* Copyright (c) 2011, Novartis Institutes for BioMedical Research Inc.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are
* met:
*
* * Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* * Redistributions in binary form must reproduce the above
* copyright notice, this list of conditions and the following
* disclaimer in the documentation and/or other materials provided
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written
*permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
#ifndef _RD_DRAWING_TO_SVG_H_
#define _RD_DRAWING_TO_SVG_H_
#include <GraphMol/MolDrawing/MolDrawing.h>
namespace RDKit {
namespace Drawing {
namespace {
std::string getColor(int atNum) {
std::string res = "#000000";
switch (atNum) {
case 7:
res = "#0000FF";
break;
case 8:
res = "#FF0000";
break;
case 9:
res = "#33CCCC";
break;
case 15:
res = "#FF7F00";
break;
case 16:
res = "#CCCC00";
break;
case 17:
res = "#00CC00";
break;
case 35:
res = "#7F4C19";
break;
case 0:
res = "#7F7F7F";
break;
default:
res = "#000000";
}
return res;
}
void drawLine(std::vector<int>::const_iterator &pos, std::ostringstream &sstr,
unsigned int lineWidthMult) {
int width = *pos++;
width *= lineWidthMult;
int dashed = *pos++;
std::string dashString = "";
switch (dashed) {
case 0:
break;
case 2:
dashString = ";stroke-dasharray:2, 6";
break;
default:
dashString = ";stroke-dasharray:6, 6";
}
int an1 = *pos++;
int an2 = *pos++;
std::string c1 = getColor(an1);
std::string c2 = getColor(an2);
if (c1 == c2) {
sstr << "<svg:path ";
sstr << "d='M " << *pos << "," << *(pos + 1) << " " << *(pos + 2) << ","
<< *(pos + 3) << "' ";
pos += 4;
sstr << "style='fill:none;fill-rule:evenodd;stroke:" << c1
<< ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< dashString << "'";
sstr << " />\n";
} else {
int xp1 = *pos++;
int yp1 = *pos++;
int xp2 = *pos++;
int yp2 = *pos++;
int mx = xp1 + (xp2 - xp1) / 2;
int my = yp1 + (yp2 - yp1) / 2;
sstr << "<svg:path ";
sstr << "d='M " << xp1 << "," << yp1 << " " << mx << "," << my << "' ";
sstr << "style='fill:none;fill-rule:evenodd;stroke:" << c1
<< ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< dashString << "'";
sstr << " />\n";
sstr << "<svg:path ";
sstr << "d='M " << mx << "," << my << " " << xp2 << "," << yp2 << "' ";
sstr << "style='fill:none;fill-rule:evenodd;stroke:" << c2
<< ";stroke-width:" << width
<< "px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
<< dashString << "'";
sstr << " />\n";
}
}
void drawAtom(std::vector<int>::const_iterator &pos, std::ostringstream &sstr,
unsigned int fontSz, bool includeAtomCircles = false) {
int atNum = *pos++;
int xp = *pos++;
int yp = *pos++;
int slen = *pos++;
std::string label = "";
for (unsigned int i = 0; i < slen; ++i) {
label += (char)*pos++;
}
int orient = *pos++;
if (label.length()) {
int width = fontSz * label.length();
int height = fontSz;
sstr << "<svg:g transform='translate(" << xp << "," << yp
<< ")'><svg:rect ";
sstr << "style='opacity:1.0;fill:#FFFFFF;stroke:none'";
sstr << " width='" << width << "' height='" << height << "'";
sstr << " x='-" << width / 2 << "' y='-" << height / 2 << "'";
sstr << "> </svg:rect>\n";
sstr << "<svg:text";
sstr << " style='font-size:" << fontSz
<< "px;font-style:normal;font-weight:normal;line-height:125%;letter-"
"spacing:0px;word-spacing:0px;fill-opacity:1;stroke:none;font-"
"family:sans-serif;text-anchor:middle"
<< ";fill:" << getColor(atNum) << "'";
sstr << " y='" << .75 * fontSz / 2 << "'>";
sstr << "<svg:tspan>";
sstr << label << "</svg:tspan>";
sstr << "</svg:text>";
sstr << "</svg:g>\n";
}
if (includeAtomCircles) {
#if 0
sstr<<"<svg:circle cx='"<<xp<<"' cy='"<<yp<<"' r='5' />\n";
#else
sstr << "<svg:circle cx='" << xp << "' cy='" << yp
<< "' r='0' style='fill:none;stroke:none' />\n";
#endif
}
}
} // end of anonymous namespace
std::string DrawingToSVG(const std::vector<int> &drawing,
unsigned int lineWidthMult = 2,
unsigned int fontSize = 50,
bool includeAtomCircles = false) {
std::vector<int>::const_iterator pos = drawing.begin() + 2;
if (*pos != RDKit::Drawing::BOUNDS) {
std::cerr << "no bounds token found" << std::endl;
return "";
}
pos += 3;
unsigned int width, height;
width = *pos++;
height = *pos++;
std::ostringstream sstr;
sstr << "<?xml version='1.0' encoding='iso-8859-1'?>\n";
sstr << "<svg:svg version='1.1' baseProfile='full'\n \
xmlns:svg='http://www.w3.org/2000/svg'\n \
xmlns:xlink='http://www.w3.org/1999/xlink'\n \
xml:space='preserve'\n";
sstr << "width='" << width << "px' height='" << height << "px' >\n";
sstr << "<svg:rect ";
sstr << "style='opacity:1.0;fill:#FFFFFF;stroke:none'";
sstr << " width='" << width << "' height='" << height << "'";
sstr << " x='0' y='0'";
sstr << "> </svg:rect>\n";
sstr << "<svg:g transform='translate(" << width * .05 << "," << height * .05
<< ") scale(.85,.85)'>";
while (pos != drawing.end()) {
int token = *pos++;
switch (token) {
case RDKit::Drawing::LINE:
drawLine(pos, sstr, lineWidthMult);
break;
case RDKit::Drawing::ATOM:
drawAtom(pos, sstr, fontSize, includeAtomCircles);
break;
default:
std::cerr << "unrecognized token: " << token << std::endl;
}
}
sstr << "</svg:g></svg:svg>";
return sstr.str();
}
} // end of namespace Drawing
} // end of namespace RDKit
#endif
RDKit::Drawing::DrawingToSVG
std::string DrawingToSVG(const std::vector< int > &drawing, unsigned int lineWidthMult=2, unsigned int fontSize=50, bool includeAtomCircles=false)
Definition: DrawingToSVG.h:172
MolDrawing.h
RDKit::Drawing::LINE
Definition: MolDrawing.h:40
RDKit::Drawing::BOUNDS
Definition: MolDrawing.h:40
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::Drawing::ATOM
Definition: MolDrawing.h:40
RDKit::Drawing::detail::drawLine
void drawLine(std::vector< ElementType > &res, int atnum1, int atnum2, int lineWidth, int dashed, double x1, double y1, double x2, double y2)
Definition: MolDrawing.h:45