DrawingToCairo.h
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// $Id$
//
// Copyright (C) 2012 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.
//
/*
To use include this in your CPPFLAGS:
$(shell pkg-config --cflags cairo)
and this in your LDFLAGS:
$(shell pkg-config --libs cairo)
*/
#ifndef _RD_DRAWING_TO_CAIRO_H_
#define _RD_DRAWING_TO_CAIRO_H_
#include <GraphMol/MolDrawing/MolDrawing.h>
#include <cairo.h>
namespace RDKit {
namespace Drawing {
namespace {
void setColorCairo(int atNum,cairo_t *cr){
PRECONDITION(cr,"no context");
switch(atNum){
case 7:
cairo_set_source_rgb (cr, 0.0, 0.0, 1.0);
break;
case 8:
cairo_set_source_rgb (cr, 1.0, 0.0, 0.0);
break;
case 9:
cairo_set_source_rgb (cr, 0.2, 0.8, 0.8);
break;
case 15:
cairo_set_source_rgb (cr, 1.0, 0.5, 0.0);
break;
case 16:
cairo_set_source_rgb (cr, 0.8, 0.8, 0.0);
break;
case 17:
cairo_set_source_rgb (cr, 0.0, 0.8, 0.0);
break;
case 35:
cairo_set_source_rgb (cr, 0.5, 0.3, 0.1);
break;
case 0:
cairo_set_source_rgb (cr, 0.5, 0.5, 0.5);
break;
default:
cairo_set_source_rgb (cr, 0.0, 0.0, 0.0);
}
}
void drawLineCairo(std::vector<int>::const_iterator &pos,
cairo_t *cr){
PRECONDITION(cr,"no context");
int width=*pos++;
cairo_set_line_width(cr,width*10);
int dashed=*pos++;
double dashes[2];
switch(dashed){
case 0:
cairo_set_dash(cr,0,0,0);
break;
case 2:
dashes[0]=5.0;dashes[1]=20.0;
cairo_set_dash(cr,dashes,sizeof(dashes)/sizeof(dashes[0]),0);
break;
default:
dashes[0]=20.0;dashes[1]=20.0;
cairo_set_dash(cr,dashes,sizeof(dashes)/sizeof(dashes[0]),0);
}
int an1=*pos++;
int an2=*pos++;
int xp1 = *pos++;
int yp1 = *pos++;
int xp2 = *pos++;
int yp2 = *pos++;
if(an1==an2){
setColorCairo(an1,cr);
cairo_move_to(cr,xp1,yp1);
cairo_line_to(cr,xp2,yp2);
cairo_stroke(cr);
} else {
int mx = xp1+(xp2-xp1)/2;
int my = yp1+(yp2-yp1)/2;
setColorCairo(an1,cr);
cairo_move_to(cr,xp1,yp1);
cairo_line_to(cr,mx,my);
cairo_stroke(cr);
setColorCairo(an2,cr);
cairo_move_to(cr,mx,my);
cairo_line_to(cr,xp2,yp2);
cairo_stroke(cr);
}
}
void drawAtomCairo(std::vector<int>::const_iterator &pos,
cairo_t *cr){
PRECONDITION(cr,"no context");
int fontSz=50;
int atNum=*pos++;
double xp=static_cast<double>(*pos++);
double yp=static_cast<double>(*pos++);
int slen=*pos++;
std::string label="";
for(unsigned int i=0;i<slen;++i){
label+=(char)*pos++;
}
RDKit::Drawing::OrientType orient=static_cast<RDKit::Drawing::OrientType>(*pos++);
if(label.length()){
cairo_text_extents_t extents;
cairo_text_extents(cr,label.c_str(),&extents);
double twidth=extents.width,theight=extents.height;
switch(orient){
case RDKit::Drawing::W:
xp -= twidth;
yp += theight/2;
break;
case RDKit::Drawing::E:
yp += theight/2;
break;
case RDKit::Drawing::S:
xp -= twidth/2;
yp += theight;
break;
case RDKit::Drawing::N:
xp -= twidth/2;
yp -= theight/2;
break;
default:
xp -= twidth/2;
yp += theight/2;
}
cairo_set_source_rgb (cr, 1.0, 1., 1.);
cairo_rectangle(cr,
xp-10,yp-theight-10,
twidth+20,theight+20);
cairo_fill(cr);
cairo_move_to(cr,xp,yp);
setColorCairo(atNum,cr);
cairo_show_text(cr,label.c_str());
cairo_stroke(cr);
}
}
} // end of anonymous namespace
void DrawingToCairo(const std::vector<int> &drawing,cairo_t *cr,
int width,int height,
int fontSize=12,int maxDotsPerAngstrom=60){
PRECONDITION(cr,"no context");
PRECONDITION(width>0 && height>0,"bad dimensions");
cairo_set_source_rgb (cr, 1.0, 1.0, 1.0);
cairo_rectangle(cr,0,0,width,height);
cairo_fill(cr);
cairo_select_font_face (cr, "sans", CAIRO_FONT_SLANT_NORMAL, CAIRO_FONT_WEIGHT_NORMAL);
std::vector<int>::const_iterator pos=drawing.begin();
int resolution=0;
if(*pos!=Drawing::RESOLUTION){
std::cerr<<"no RESOLUTION token found"<<std::endl;
return;
}
resolution=*(pos+1);
PRECONDITION(resolution>0,"bad resolution");
pos+=2;
if(*pos!=Drawing::BOUNDS){
std::cerr<<"no bounds token found"<<std::endl;
return;
}
pos+=3;
int dwidth,dheight;
dwidth = *pos++;
dheight = *pos++;
PRECONDITION(dwidth>0 && dheight>0,"bad dimensions");
// size of the image in angstroms:
double xSize,ySize;
xSize=static_cast<double>(dwidth)/resolution;
ySize=static_cast<double>(dheight)/resolution;
double scale=1.0;
if(dwidth>width || dheight>height){
if(static_cast<double>(dwidth)/width > static_cast<double>(dheight)/height){
scale = static_cast<double>(width)/dwidth;
} else {
scale = static_cast<double>(height)/dheight;
}
} else {
if(width/xSize > height/ySize){
if( width/xSize > maxDotsPerAngstrom ){
scale = maxDotsPerAngstrom*xSize/width;
}
} else {
if( height/ySize > maxDotsPerAngstrom ){
scale = maxDotsPerAngstrom*ySize/height;
}
}
}
scale*=0.80;
cairo_translate(cr,
.5*(width-dwidth*scale),
.5*(height-dheight*scale));
cairo_scale(cr,scale,scale);
// scaling factors here are empirically determined
double dFontSize=1.5*maxDotsPerAngstrom*fontSize/14;
cairo_set_font_size (cr, dFontSize);
while(pos!=drawing.end()){
int token=*pos++;
switch(token){
case Drawing::LINE:
drawLineCairo(pos,cr);
break;
case Drawing::ATOM:
drawAtomCairo(pos,cr);
break;
default:
std::cerr<<"unrecognized token: "<<token<<std::endl;
}
}
}
} // end of namespace Drawing
} // end of namespace RDKit
#endif
RDKit::Drawing::N
Definition: MolDrawing.h:49
RDKit::Drawing::S
Definition: MolDrawing.h:51
MolDrawing.h
RDKit::Drawing::RESOLUTION
Definition: MolDrawing.h:45
RDKit::Drawing::DrawingToCairo
void DrawingToCairo(const std::vector< int > &drawing, cairo_t *cr, int width, int height, int fontSize=12, int maxDotsPerAngstrom=60)
Definition: DrawingToCairo.h:157
RDKit::Drawing::LINE
Definition: MolDrawing.h:41
RDKit::Drawing::BOUNDS
Definition: MolDrawing.h:44
RDKit::Drawing::E
Definition: MolDrawing.h:50
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::Drawing::ATOM
Definition: MolDrawing.h:43
RDKit::Drawing::OrientType
OrientType
Definition: MolDrawing.h:47
RDKit::Drawing::W
Definition: MolDrawing.h:52
PRECONDITION
#define PRECONDITION(expr, mess)
Definition: Invariant.h:119