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move the svg drawing code into GraphMol too

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This commit is contained in:
Greg Landrum
2012-12-03 16:03:02 +00:00
parent 2c3d7eb2f2
commit ee28352889
5 changed files with 234 additions and 299 deletions
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145
Code/Demos/RDKit/Draw/demo.cpp
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@@ -11,6 +11,7 @@
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <GraphMol/MolDrawing/MolDrawing.h>
#include <GraphMol/MolDrawing/DrawingToSVG.h>
#include <RDGeneral/RDLog.h>
#include <vector>
@@ -20,121 +21,12 @@
using namespace RDKit;
std::string getColorSVG(int atNum){
static std::map<int,std::string> colors;
if(colors.empty()){
colors[7]="#0000FF";
colors[8]="#FF0000";
colors[9]="#33CCCC";
colors[15]="#FF7F00";
colors[16]="#CCCC00";
colors[17]="#00CC00";
colors[35]="#7F4C19";
colors[0]="#7F7F7F";
}
std::string res="#000000";
if(colors.find(atNum)!=colors.end()) res= colors[atNum];
return res;
}
void drawLineSVG(std::vector<int>::const_iterator &pos,std::ostringstream &sstr){
int width=*pos++;
int dashed=*pos++;
int an1=*pos++;
int an2=*pos++;
std::string c1=getColorSVG(an1);
std::string c2=getColorSVG(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:4px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1'";
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:4px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1'";
sstr<<" />\n";
sstr<<"<svg:path ";
sstr<<"d='M "<<mx<<","<<my<<" "<<xp2<<","<<yp2<<"' ";
sstr<<"style='fill:none;fill-rule:evenodd;stroke:"<<c2<<";stroke-width:4px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1'";
sstr<<" />\n";
}
}
void drawAtomSVG(std::vector<int>::const_iterator &pos,std::ostringstream &sstr){
int fontSz=50;
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++;
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;text-anchor:middle"<<";fill:"<<getColorSVG(atNum)<<"'";
sstr<<" y='"<<.75*fontSz/2<<"'>";
sstr<<"<svg:tspan>";
sstr<<label<<"</svg:tspan>";
sstr<<"</svg:text>";
sstr<<"</svg:g>\n";
}
std::string ToSVG(const std::vector<int> &drawing){
std::vector<int>::const_iterator pos=drawing.begin()+2;
if(*pos!=Drawing::BOUNDS){
std::cerr<<"no bounds token found"<<std::endl;
return "";
}
pos+=3;
int width=300,height=300;
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:g transform='translate("<<width*.05<<","<<height*.05<<") scale(.9,.9)'>";
while(pos!=drawing.end()){
int token=*pos++;
switch(token){
case Drawing::LINE:
drawLineSVG(pos,sstr);
break;
case Drawing::ATOM:
drawAtomSVG(pos,sstr);
break;
default:
std::cerr<<"unrecognized token: "<<token<<std::endl;
}
}
sstr<<"</svg:g></svg:svg>";
return sstr.str();
}
std::string MolToSVG(const ROMol &mol){
RWMol cp(mol);
RDKit::MolOps::Kekulize(cp);
RDDepict::compute2DCoords(cp);
std::vector<int> drawing=RDKit::Drawing::DrawMol(cp);
std::string svg=ToSVG(drawing);
std::string svg=RDKit::Drawing::DrawingToSVG(drawing);
return svg;
}
@@ -176,11 +68,18 @@ void drawLineCairo(std::vector<int>::const_iterator &pos,
int width=*pos++;
cairo_set_line_width(cr,width*10);
int dashed=*pos++;
if(dashed){
double dashes[]={20.0,20.0};
cairo_set_dash(cr,dashes,sizeof(dashes)/sizeof(dashes[0]),0);
} else {
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++;
@@ -350,8 +249,9 @@ void MolToCairo(const ROMol &mol,cairo_t *cr,int width,int height,
void DrawDemo(){
#if 0
RWMol *mol=SmilesToMol("[Mg]c1c(C#N)cc(C(=O)NCc2sc([NH3+])c([NH3+])c2)cc1");
#if 1
//RWMol *mol=SmilesToMol("[Mg]c1c(C#N)cc(C(=O)NCc2sc([NH3+])c([NH3+])c2)cc1~C1CC1");
RWMol *mol=SmilesToMol("c1c(C#N)cccc1C~C2CC2");
std::string svg=MolToSVG(*mol);
std::ofstream ostr("blah.svg");
ostr<<svg<<std::endl;
@@ -406,6 +306,19 @@ void DrawDemo(){
cairo_surface_destroy (surface);
delete mol;
}
{
RWMol *mol=SmilesToMol("N~ccc(CCO)n",0,false);
mol->updatePropertyCache();
cairo_surface_t *surface =
cairo_image_surface_create (CAIRO_FORMAT_ARGB32, 300, 300);
cairo_t *cr = cairo_create (surface);
MolToCairo(*mol,cr,300,300);
cairo_destroy (cr);
cairo_surface_write_to_png (surface, "mol5.png");
cairo_surface_destroy (surface);
delete mol;
}
#endif
}