Re: [Rdkit-devel] new C++ drawing code
Greg, David,
> One small point, which I'm sure is down to my poorly annotated/documented
code, is that drawTriangle should draw a solid, filled shape.
Good catch about filled triangles - I should have seen it myself.
The fix is easy - just need to change DrawLines to DrawPolygon (attached).
Is there anything special about dashes? I saw something strange going on in
drawLine in cairo version, not sure what it does.
Greg, please go ahead - the fixed version is attached.
Igor
On Thu, Jan 22, 2015 at 5:01 AM, Greg Landrum
wrote:
> Thanks Igor!
> Ok with you if I check this in?
>
> On Wed, Jan 21, 2015 at 10:16 PM, Igor Filippov > wrote:
>
>> This is very nice!
>> Here is a shim to draw to wxWidgets, header-file only.
>> If anyone needs an example how to use it please let me know.
>>
>> Igor
>>
>> On Tue, Jan 20, 2015 at 2:41 AM, Greg Landrum
>> wrote:
>>
>>> I merged the pull request this morning. The new C++ drawing code is now
>>> available on master.
>>>
>>> Best,
>>> -greg
>>>
>>>
>>> On Thu, Jan 15, 2015 at 5:20 AM, Greg Landrum
>>> wrote:
>>>
Dear all,
I just created a pull request for integration of some new C++ drawing
code into the RDKit:
https://github.com/rdkit/rdkit/pull/412
This is a big one, so I will leave the PR active until the weekend for
people to look at and comment on before I merge onto the master.
The new code supports rendering to SVG, Cairo (optional), and Qt
(optional). Adding support for a new backend is pretty straightforward.
There's still work to be done to allow this to be a replacement for the
Python-based rendering code in rdkit.Chem.Draw, but it's a big step
forward.
The original design and code is from Dave Cosgrove. Many thanks to Dave
for the contribution, which is really going to help improve the quality of
the molecule drawings the RDKit produces.
Best,
-greg
>>>
>>>
>>> --
>>> New Year. New Location. New Benefits. New Data Center in Ashburn, VA.
>>> GigeNET is offering a free month of service with a new server in Ashburn.
>>> Choose from 2 high performing configs, both with 100TB of bandwidth.
>>> Higher redundancy.Lower latency.Increased capacity.Completely compliant.
>>> http://p.sf.net/sfu/gigenet
>>> ___
>>> Rdkit-devel mailing list
>>> Rdkit-devel@lists.sourceforge.net
>>> https://lists.sourceforge.net/lists/listinfo/rdkit-devel
>>>
>>>
>>
>
//
// @@ 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.
//
// Author: Igor Filippov based on the work of David Cosgrove (AstraZeneca)
//
// This is a concrete class derived from MolDraw2D that uses RDKit to draw a
// molecule into a wxDC
#ifndef MOLDRAW2DWX_H
#define MOLDRAW2DWX_H
#include
#include
#include
#include
#include
#include
//
namespace RDKit {
class MolDraw2Dwx : public MolDraw2D {
public :
MolDraw2Dwx( int width , int height , wxDC &dc ) : MolDraw2D( width , height ), m_dc(dc)
{
// m_dc.SetFont(wxFont(10, wxFONTFAMILY_TELETYPE, wxFONTSTYLE_NORMAL, wxFONTWEIGHT_NORMAL));
}
// set font size in molecule coordinate units. That's probably Angstrom for
// RDKit. It will turned into drawing units using scale_, which might be
// changed as a result, to make sure things still appear in the window.
void setFontSize( float new_size )
{
MolDraw2D::setFontSize( new_size );
float font_size_in_points = fontSize() * scale();
wxFont font = m_dc.GetFont();
//font.SetPointSize(font_size_in_points);
font.SetPixelSize(wxSize(0,font_size_in_points));
m_dc.SetFont(font);
}
void setColour( const DrawColour &col )
{
MolDraw2D::setColour( col );
float r = col.get<0>();
float g = col.get<1>();
float b = col.get<2>();
wxColour colour(r * 255, g * 255, b * 255);
m_dc.SetTextForeground(colour);
m_dc.SetPen(wxPen(colour));
m_dc.SetBrush(wxBrush(colour));
}
private :
wxDC &m_dc;
void drawLine( const std::pair &cds1, const std::pair &cds2 )
{
std::pair c1 = getDrawCoords( cds1 );
std::pair c2 = getDrawCoords( cds2 );
m_dc.DrawLine(c1.first,c1.second,c2.first,c2.second);
}
void drawChar( char c , const std::pair &cds )
{
m_dc.DrawText(wxString(c),cds.first,cds.second);
}
void drawTriangle( const std::pair &cds1, const std::pair &cds2, const std::pair &cds3 )
{
std::pair c1 = getDrawCoords( cds1 );
std::pair c2 = getDrawCoords( cds2 );
std::pair c3 = getDrawCoords( cds3 );
wxPoint lines[] = {wxPoint(c1.
Re: [Rdkit-devel] new C++ drawing code
Thanks Igor! Ok with you if I check this in? On Wed, Jan 21, 2015 at 10:16 PM, Igor Filippov wrote: > This is very nice! > Here is a shim to draw to wxWidgets, header-file only. > If anyone needs an example how to use it please let me know. > > Igor > > On Tue, Jan 20, 2015 at 2:41 AM, Greg Landrum > wrote: > >> I merged the pull request this morning. The new C++ drawing code is now >> available on master. >> >> Best, >> -greg >> >> >> On Thu, Jan 15, 2015 at 5:20 AM, Greg Landrum >> wrote: >> >>> Dear all, >>> >>> I just created a pull request for integration of some new C++ drawing >>> code into the RDKit: >>> https://github.com/rdkit/rdkit/pull/412 >>> >>> This is a big one, so I will leave the PR active until the weekend for >>> people to look at and comment on before I merge onto the master. >>> >>> The new code supports rendering to SVG, Cairo (optional), and Qt >>> (optional). Adding support for a new backend is pretty straightforward. >>> >>> There's still work to be done to allow this to be a replacement for the >>> Python-based rendering code in rdkit.Chem.Draw, but it's a big step forward. >>> >>> The original design and code is from Dave Cosgrove. Many thanks to Dave >>> for the contribution, which is really going to help improve the quality of >>> the molecule drawings the RDKit produces. >>> >>> Best, >>> -greg >>> >>> >> >> >> -- >> New Year. New Location. New Benefits. New Data Center in Ashburn, VA. >> GigeNET is offering a free month of service with a new server in Ashburn. >> Choose from 2 high performing configs, both with 100TB of bandwidth. >> Higher redundancy.Lower latency.Increased capacity.Completely compliant. >> http://p.sf.net/sfu/gigenet >> ___ >> Rdkit-devel mailing list >> Rdkit-devel@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-devel >> >> > -- New Year. New Location. New Benefits. New Data Center in Ashburn, VA. GigeNET is offering a free month of service with a new server in Ashburn. Choose from 2 high performing configs, both with 100TB of bandwidth. Higher redundancy.Lower latency.Increased capacity.Completely compliant. http://p.sf.net/sfu/gigenet___ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
Re: [Rdkit-devel] new C++ drawing code
This is very nice!
Here is a shim to draw to wxWidgets, header-file only.
If anyone needs an example how to use it please let me know.
Igor
On Tue, Jan 20, 2015 at 2:41 AM, Greg Landrum
wrote:
> I merged the pull request this morning. The new C++ drawing code is now
> available on master.
>
> Best,
> -greg
>
>
> On Thu, Jan 15, 2015 at 5:20 AM, Greg Landrum
> wrote:
>
>> Dear all,
>>
>> I just created a pull request for integration of some new C++ drawing
>> code into the RDKit:
>> https://github.com/rdkit/rdkit/pull/412
>>
>> This is a big one, so I will leave the PR active until the weekend for
>> people to look at and comment on before I merge onto the master.
>>
>> The new code supports rendering to SVG, Cairo (optional), and Qt
>> (optional). Adding support for a new backend is pretty straightforward.
>>
>> There's still work to be done to allow this to be a replacement for the
>> Python-based rendering code in rdkit.Chem.Draw, but it's a big step forward.
>>
>> The original design and code is from Dave Cosgrove. Many thanks to Dave
>> for the contribution, which is really going to help improve the quality of
>> the molecule drawings the RDKit produces.
>>
>> Best,
>> -greg
>>
>>
>
>
> --
> New Year. New Location. New Benefits. New Data Center in Ashburn, VA.
> GigeNET is offering a free month of service with a new server in Ashburn.
> Choose from 2 high performing configs, both with 100TB of bandwidth.
> Higher redundancy.Lower latency.Increased capacity.Completely compliant.
> http://p.sf.net/sfu/gigenet
> ___
> Rdkit-devel mailing list
> Rdkit-devel@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-devel
>
>
//
// @@ 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.
//
// Author: Igor Filippov based on the work of David Cosgrove (AstraZeneca)
//
// This is a concrete class derived from MolDraw2D that uses RDKit to draw a
// molecule into a wxDC
#ifndef MOLDRAW2DWX_H
#define MOLDRAW2DWX_H
#include
#include
#include
#include
#include
#include
//
namespace RDKit {
class MolDraw2Dwx : public MolDraw2D {
public :
MolDraw2Dwx( int width , int height , wxDC &dc ) : MolDraw2D( width , height ), m_dc(dc)
{
//m_Font = wxFont(10, wxFONTFAMILY_TELETYPE, wxFONTSTYLE_NORMAL, wxFONTWEIGHT_NORMAL);
//m_dc.SetFont(m_Font, *wxBLACK);
}
// set font size in molecule coordinate units. That's probably Angstrom for
// RDKit. It will turned into drawing units using scale_, which might be
// changed as a result, to make sure things still appear in the window.
void setFontSize( float new_size )
{
MolDraw2D::setFontSize( new_size );
float font_size_in_points = fontSize() * scale();
wxFont font = m_dc.GetFont();
//font.SetPointSize(font_size_in_points);
font.SetPixelSize(wxSize(0,font_size_in_points));
m_dc.SetFont(font);
}
void setColour( const DrawColour &col )
{
MolDraw2D::setColour( col );
float r = col.get<0>();
float g = col.get<1>();
float b = col.get<2>();
wxColour colour(r * 255, g * 255, b * 255);
m_dc.SetTextForeground(colour);
m_dc.SetPen(wxPen(colour));
m_dc.SetBrush(wxBrush(colour));
}
private :
wxDC &m_dc;
void drawLine( const std::pair &cds1, const std::pair &cds2 )
{
std::pair c1 = getDrawCoords( cds1 );
std::pair c2 = getDrawCoords( cds2 );
m_dc.DrawLine(c1.first,c1.second,c2.first,c2.second);
}
void drawChar( char c , const std::pair &cds )
{
m_dc.DrawText(wxString(c),cds.first,cds.second);
}
void drawTriangle( const std::pair &cds1, const std::pair &cds2, const std::pair &cds3 )
{
std::pair c1 = getDrawCoords( cds1 );
std::pair c2 = getDrawCoords( cds2 );
std::pair c3 = getDrawCoords( cds3 );
wxPoint lines[] = {wxPoint(c1.first,c1.second), wxPoint(c2.first,c2.second), wxPoint(c3.first,c3.second)};
m_dc.DrawLines(3,lines);
}
void clearDrawing()
{
wxColour backgroundColour = m_dc.GetTextBackground();
if (!backgroundColour.Ok())
backgroundColour = wxSystemSettings::GetColour(wxSYS_COLOUR_3DFACE);
const wxBrush &brush = m_dc.GetBrush();
const wxPen &pen = m_dc.GetPen();
m_dc.SetBrush(wxBrush(backgroundColour));
m_dc.SetPen(wxPen(backgroundColour, 1));
m_dc.DrawRectangle(0,0, width(), height());
m_dc.SetBrush(brush);
m_dc.SetPen(pen);
}
// using the current scale, work out the size of the label in molecule coordinates
void getStringSize( const std::string &label,
Re: [Rdkit-devel] new C++ drawing code
I merged the pull request this morning. The new C++ drawing code is now available on master. Best, -greg On Thu, Jan 15, 2015 at 5:20 AM, Greg Landrum wrote: > Dear all, > > I just created a pull request for integration of some new C++ drawing code > into the RDKit: > https://github.com/rdkit/rdkit/pull/412 > > This is a big one, so I will leave the PR active until the weekend for > people to look at and comment on before I merge onto the master. > > The new code supports rendering to SVG, Cairo (optional), and Qt > (optional). Adding support for a new backend is pretty straightforward. > > There's still work to be done to allow this to be a replacement for the > Python-based rendering code in rdkit.Chem.Draw, but it's a big step forward. > > The original design and code is from Dave Cosgrove. Many thanks to Dave > for the contribution, which is really going to help improve the quality of > the molecule drawings the RDKit produces. > > Best, > -greg > > -- New Year. New Location. New Benefits. New Data Center in Ashburn, VA. GigeNET is offering a free month of service with a new server in Ashburn. Choose from 2 high performing configs, both with 100TB of bandwidth. Higher redundancy.Lower latency.Increased capacity.Completely compliant. http://p.sf.net/sfu/gigenet___ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
