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https://github.com/rdkit/rdkit.git
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237 lines
6.8 KiB
C++
237 lines
6.8 KiB
C++
// $Id$
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//
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// Copyright (C) 2012 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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/*
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To use include this in your CPPFLAGS:
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$(shell pkg-config --cflags cairo)
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and this in your LDFLAGS:
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$(shell pkg-config --libs cairo)
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*/
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#ifndef _RD_DRAWING_TO_CAIRO_H_
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#define _RD_DRAWING_TO_CAIRO_H_
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#include <GraphMol/MolDrawing/MolDrawing.h>
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#include <cairo.h>
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namespace RDKit {
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namespace Drawing {
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namespace {
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void setColorCairo(int atNum,cairo_t *cr){
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PRECONDITION(cr,"no context");
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switch(atNum){
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case 7:
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cairo_set_source_rgb (cr, 0.0, 0.0, 1.0);
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break;
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case 8:
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cairo_set_source_rgb (cr, 1.0, 0.0, 0.0);
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break;
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case 9:
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cairo_set_source_rgb (cr, 0.2, 0.8, 0.8);
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break;
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case 15:
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cairo_set_source_rgb (cr, 1.0, 0.5, 0.0);
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break;
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case 16:
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cairo_set_source_rgb (cr, 0.8, 0.8, 0.0);
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break;
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case 17:
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cairo_set_source_rgb (cr, 0.0, 0.8, 0.0);
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break;
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case 35:
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cairo_set_source_rgb (cr, 0.5, 0.3, 0.1);
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break;
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case 0:
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cairo_set_source_rgb (cr, 0.5, 0.5, 0.5);
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break;
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default:
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cairo_set_source_rgb (cr, 0.0, 0.0, 0.0);
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}
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}
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void drawLineCairo(std::vector<int>::const_iterator &pos,
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cairo_t *cr){
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PRECONDITION(cr,"no context");
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int width=*pos++;
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cairo_set_line_width(cr,width*10);
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int dashed=*pos++;
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double dashes[2];
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switch(dashed){
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case 0:
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cairo_set_dash(cr,0,0,0);
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break;
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case 2:
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dashes[0]=5.0;dashes[1]=20.0;
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cairo_set_dash(cr,dashes,sizeof(dashes)/sizeof(dashes[0]),0);
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break;
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default:
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dashes[0]=20.0;dashes[1]=20.0;
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cairo_set_dash(cr,dashes,sizeof(dashes)/sizeof(dashes[0]),0);
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}
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int an1=*pos++;
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int an2=*pos++;
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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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if(an1==an2){
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setColorCairo(an1,cr);
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cairo_move_to(cr,xp1,yp1);
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cairo_line_to(cr,xp2,yp2);
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cairo_stroke(cr);
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} else {
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int mx = xp1+(xp2-xp1)/2;
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int my = yp1+(yp2-yp1)/2;
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setColorCairo(an1,cr);
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cairo_move_to(cr,xp1,yp1);
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cairo_line_to(cr,mx,my);
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cairo_stroke(cr);
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setColorCairo(an2,cr);
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cairo_move_to(cr,mx,my);
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cairo_line_to(cr,xp2,yp2);
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cairo_stroke(cr);
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}
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}
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void drawAtomCairo(std::vector<int>::const_iterator &pos,
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cairo_t *cr){
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PRECONDITION(cr,"no context");
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int fontSz=50;
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int atNum=*pos++;
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double xp=static_cast<double>(*pos++);
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double yp=static_cast<double>(*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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RDKit::Drawing::OrientType orient=static_cast<RDKit::Drawing::OrientType>(*pos++);
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cairo_text_extents_t extents;
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cairo_text_extents(cr,label.c_str(),&extents);
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double twidth=extents.width,theight=extents.height;
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switch(orient){
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case RDKit::Drawing::W:
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xp -= twidth;
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yp += theight/2;
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break;
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case RDKit::Drawing::E:
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yp += theight/2;
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break;
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case RDKit::Drawing::S:
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xp -= twidth/2;
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yp += theight;
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break;
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case RDKit::Drawing::N:
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xp -= twidth/2;
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yp -= theight/2;
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break;
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default:
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xp -= twidth/2;
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yp += theight/2;
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}
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cairo_set_source_rgb (cr, 1.0, 1., 1.);
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cairo_rectangle(cr,
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xp-10,yp-theight-10,
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twidth+20,theight+20);
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cairo_fill(cr);
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cairo_move_to(cr,xp,yp);
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setColorCairo(atNum,cr);
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cairo_show_text(cr,label.c_str());
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cairo_stroke(cr);
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}
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} // end of anonymous namespace
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void DrawingToCairo(const std::vector<int> &drawing,cairo_t *cr,
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int width,int height,
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int fontSize=12,int maxDotsPerAngstrom=60){
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PRECONDITION(cr,"no context");
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PRECONDITION(width>0 && height>0,"bad dimensions");
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cairo_set_source_rgb (cr, 1.0, 1.0, 1.0);
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cairo_rectangle(cr,0,0,width,height);
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cairo_fill(cr);
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cairo_select_font_face (cr, "sans", CAIRO_FONT_SLANT_NORMAL, CAIRO_FONT_WEIGHT_NORMAL);
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std::vector<int>::const_iterator pos=drawing.begin();
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int resolution=0;
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if(*pos!=Drawing::RESOLUTION){
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std::cerr<<"no RESOLUTION token found"<<std::endl;
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return;
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}
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resolution=*(pos+1);
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PRECONDITION(resolution>0,"bad resolution");
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pos+=2;
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if(*pos!=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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int dwidth,dheight;
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dwidth = *pos++;
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dheight = *pos++;
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PRECONDITION(dwidth>0 && dheight>0,"bad dimensions");
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// size of the image in angstroms:
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double xSize,ySize;
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xSize=static_cast<double>(dwidth)/resolution;
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ySize=static_cast<double>(dheight)/resolution;
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double scale=1.0;
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if(dwidth>width || dheight>height){
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if(static_cast<double>(dwidth)/width > static_cast<double>(dheight)/height){
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scale = static_cast<double>(width)/dwidth;
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} else {
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scale = static_cast<double>(height)/dheight;
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}
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} else {
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if(width/xSize > height/ySize){
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if( width/xSize > maxDotsPerAngstrom ){
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scale = maxDotsPerAngstrom*xSize/width;
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}
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} else {
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if( height/ySize > maxDotsPerAngstrom ){
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scale = maxDotsPerAngstrom*ySize/height;
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}
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}
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}
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scale*=0.80;
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cairo_translate(cr,
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.5*(width-dwidth*scale),
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.5*(height-dheight*scale));
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cairo_scale(cr,scale,scale);
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// scaling factors here are empirically determined
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double dFontSize=1.5*maxDotsPerAngstrom*fontSize/14;
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cairo_set_font_size (cr, dFontSize);
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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 Drawing::LINE:
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drawLineCairo(pos,cr);
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break;
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case Drawing::ATOM:
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drawAtomCairo(pos,cr);
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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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}
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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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