pymol-users Mailing List for PyMOL Molecular Graphics System

Hi,

Thanks to Andrey and Warren, that was certainly what was needed!

Chris

On Tuesday, April 30, 2002, at 12:03  PM, DeLano, Warren wrote:

> Image quality:
>
>    As Andrey indicated, on typical color lasers and inkjets, you need 
> 300 dots per final printed inch (~120 pixels/cm) for maximum quality .  
> A small 4"x3" illustration would need to be 1200x900 pixels ("ray 
> 1200,900").  Full page 11"x8.5" (ray "3300,2550").
>
> Cheers,
> Warren
>> Create image with high (I mean really High) resolution.
>>
>> Printers have much better resolution (at least 300dpi) and to
>> print your
>> low-resolution screen image, they have to scale it.  So, the grains...
>>
>> --
>> Andrey V Khavryuchenko          http://www.kds.com.ua/
>> Offshore Software Development
>

Image quality:

   As Andrey indicated, on typical color lasers and inkjets, you need =
300 dots per final printed inch (~120 pixels/cm) for maximum quality .  =
A small 4"x3" illustration would need to be 1200x900 pixels ("ray =
1200,900").  Full page 11"x8.5" (ray "3300,2550").  =20

Since rendering those images takes forever and the files get really =
huge, I tend to trade quality for time and space, and stick with 150-200 =
pixels per inch (~60-75 pixels/cm) for draft/in-house printouts.

Cheers,
Warren

-
mailto:wa...@su...
Warren L. DeLano, Ph.D.
Informatics Manager
Sunesis Pharmaceuticals, Inc.
341 Oyster Point Blvd.
S. San Francisco, CA 94080
(650)-266-3606  FAX:(650)-266-3501



> -----Original Message-----
> From: Andrey Khavryuchenko [mailto:ak...@kd...]
> Sent: Tuesday, April 30, 2002 9:30 AM
> To: Chris Rife
> Cc: pym...@li...
> Subject: [PyMOL] Re: image quality
>=20
>=20
> Chris,
>=20
> "CR" =3D=3D Chris Rife wrote:
>=20
>  CR> I'm using Pymol to make some images for a paper and a=20
> poster, and I've
>  CR> run across a problem. I can generate images that are=20
> beautiful on my
>  CR> screen (when ray traced and then viewed as the png=20
> file), but when I
>  CR> print them out they become extremely grainy. I've tried=20
> viewing and
>  CR> printing from different programs, but with no luck. Any=20
> suggestions?
>=20
> Create image with high (I mean really High) resolution. =20
>=20
> Printers have much better resolution (at least 300dpi) and to=20
> print your
> low-resolution screen image, they have to scale it.  So, the grains...
>=20
> --=20
> Andrey V Khavryuchenko          http://www.kds.com.ua/
> Offshore Software Development
>=20
> _______________________________________________
> PyMOL-users mailing list
> PyM...@li...
> https://lists.sourceforge.net/lists/listinfo/pymol-users
>=20

Chris,

"CR" == Chris Rife wrote:

 CR> I'm using Pymol to make some images for a paper and a poster, and I've
 CR> run across a problem. I can generate images that are beautiful on my
 CR> screen (when ray traced and then viewed as the png file), but when I
 CR> print them out they become extremely grainy. I've tried viewing and
 CR> printing from different programs, but with no luck. Any suggestions?

Create image with high (I mean really High) resolution.  

Printers have much better resolution (at least 300dpi) and to print your
low-resolution screen image, they have to scale it.  So, the grains...

-- 
Andrey V Khavryuchenko          http://www.kds.com.ua/
Offshore Software Development

Hi,

I'm using Pymol to make some images for a paper and a poster, and I've 
run across a problem. I can generate images that are beautiful on my 
screen (when ray traced and then viewed as the png file), but when I 
print them out they become extremely grainy. I've tried viewing and 
printing from different programs, but with no luck. Any suggestions?

Thanks,
Chris

On Sun, 28 Apr 2002, Trevor Kramer wrote:

> I would like to build pymol for win32 from the source but I 
> cannot find instructions to do so in cvs.  Is this possible?  Thanks.

Yes, of course it is possible, but my current approach is a mess.

At present (April 2002):

I use a combination of cygwin and VC++ to update, build, and test the
windows version.  It involves a collection of project directories
with binary project files, and I end up hard-linking in components which
really shouldn't be hard-linked in (numpy, pyopengl, etc.). Plus, I end
up embedding the Python interpretor on Windows instead of building PyMOL
into a DLL module (as on Unix).  In fact, there is a complete different
launch sequence for PyMOL under Windows than under Unix [though users
shouldn't notice any difference : )]  

In summary, the current win32 build is complex, fragile, and not-Python
like.  It should not be the example for others to follow, and that's
why I don't distribute it (plus, we're talking >100 megabytes to
faithfully reproduce the build environment).  What the PyMOL project
needs is help from someone who is a more Win32-savvy, and who can take the
lead in developing a robust Windows build that is consistent with the
approach taken by other Python-based projects.  

Specifically, I am thinking about command-line-based build, python-like
module DLLs, and a unix-like launch sequence -- without changing the
the user-experience (command line from DOS or cygin, or double-click
launch, in that case with a visible standard-output window).  If anyone
can pull that off, then I'll gladly make their version into the
"standard" win32 build...

Any volunteers?  If not, then this will remain just one more entry on
my long list of things to do.

Although I don't have much advice to offer, here are the build options I
current use under VC++ with a Python-embedded build (in this example,
using Python22)  Also note that PYTHON_PATH should be defined in the
environment before PyMOL is launched.  

/nologo /ML /W2 /GX /O2 /I "." /I "layer0" /I "layer1" /I "layer2" /I
"layer3" /I "layer4" /I "layer5" /I "c:\python22\include" /I
"contrib/modules" /I "contrib/sglite" /D "WIN32" /D "NDEBUG" /D
"_CONSOLE" /D "_MBCS" /D "HAVE_NUMERIC_ARRAYOBJECT_H" /D "_PYMOL_NUMPY" /D
"_HAVE_LIBPNG" /D "_PYMOL_MONOLITHIC" /D
"PythonTypes" /Fp"PyMOL___Win32_Release_Python221/PyMOL.pch" /YX
/Fo"PyMOL___Win32_Release_Python221/" /Fd"PyMOL___Win32_Release_Python221/" /FD
/c

The source-code in CVS is Win32-competent -- all you need is to compile it
and then link against the following libraries (some which can be found on
the internet).  zlib and libpng are straight off the internet.

zlib.lib libpng.lib kernel32.lib user32.lib gdi32.lib winspool.lib
comdlg32.lib advapi32.lib shell32.lib ole32.lib oleaut32.lib uuid.lib
odbc32.lib odbccp32.lib kernel32.lib user32.lib gdi32.lib
winspool.lib comdlg32.lib advapi32.lib shell32.lib ole32.lib oleaut32.lib
uuid.lib odbc32.lib odbccp32.lib "c:\python22\libs\python22.lib" /nologo
/subsystem:console /incremental:no
/pdb:"PyMOL___Win32_Release_Python221/PyMOL.pdb" /debug /machine:I386
/nodefaultlib:"msvcrt.lib" /out:"PyMOL.exe"

Cheers, 
Warren

I would like to build pymol for win32 from the source but I cannot find =
instructions to do so in cvs.  Is this possible?  Thanks.

Trevor

> From: Malcolm E Davis [mailto:mal...@bm...]
>=20
> A follow-up newbie question:  Is it possible to map colors=20
> onto a surface on a per vertex basis?

Not yet, but that functionality is planned for sometime this year in =
order to enable painting of surfaces in a non-atomic fashion.  For now, =
you'll have to make do with atom-based coloring or use something like =
Grasp.

- Warren

=20

"DeLano, Warren" wrote:

> Sorry, this can't be done with the current versions -- colors are either atomic or whole-object properties (with a couple of minor exceptions).

A follow-up newbie question:  Is it possible to map colors onto a surface on a per vertex basis?

Malcolm

Dear PyMolers

We have a fellow here who is trying hard to compile
pymol on a Solaris and encountering some problems.
Has anyone tried this and, if so, can you give us
some advice.

Thanks.

Joel

Joel M. Harp, Ph.D.
Department of Biochemistry and Molecular Genetics
University of Virginia Health System
Charlottesville VA 22908-0733
USA

> From: Byron DeLaBarre [mailto:by...@SL...]
> Subject: [PyMOL] color association with state?

> Do any pymolers out there know how to associate the color of=20
> a single object
> with its state?

Sorry, this can't be done with the current versions -- colors are either =
atomic or whole-object properties (with a couple of minor exceptions).  =
The only way around this right now is to distribute the states you want =
to show over a set of objects with different colors:

isomesh m1,map1,1.0,state=3D1
isomesh m2,map2,1.0,state=3D2
isomesh m3,map3,1.0,state=3D3

color red,m1
color blue,m2
color green,m3

> I have a multi-state map that I want to color as it moves through the
> different states in a movie.  I want the colors to be associated with
> specific states.  I only know how to color the entire=20
> collection of states a
> single color.  (something like: color =3D red, object)

> Alternatively, how could I associate a number of text objects=20
> (you can do
> those in pymol, right?) with individual states within the=20
> collection of
> states.

Text objects are brand new, and can only be built right now using =
compiled graphics objects (CGOs).

CGOs are always associated with specific states, so adding a label which =
changes during the course of a movie would be straightforward, except =
that text objects are completely undocumented.  Here is a start:

# REQUIRES PyMOL 0.80
# save as cgo_3Dtext01.py

from pymol import cmd
from pymol.cgo import *
from pymol.vfont import plain

cgo =3D []

axes =3D [[2.0,0.0,0.0],[0.0,2.0,0.0],[0.0,0.0,2.0]]

pos =3D [0.0,0.0,0.0]
wire_text(cgo,plain,pos,'Hello World',axes)

pos =3D [0.0,-3.0,0.0]
cyl_text(cgo,plain,pos,'Hello Universe',0.10,axes=3Daxes)

cmd.set("cgo_line_radius",0.03)
cmd.load_cgo(cgo,'txt')
cmd.zoom("all",2.0)

- Warren

mailto:wa...@su...
Warren L. DeLano, Ph.D.

Do any pymolers out there know how to associate the color of a single object
with its state?

I have a multi-state map that I want to color as it moves through the
different states in a movie.  I want the colors to be associated with
specific states.  I only know how to color the entire collection of states a
single color.  (something like: color = red, object)

Alternatively, how could I associate a number of text objects (you can do
those in pymol, right?) with individual states within the collection of
states.

Thanks -

Byron

Byron DeLaBarre, Ph. D.
P250 MSLS Building
Stanford University
(650)736-1714

Hi Robert,
To do that, you'll need to become moderately well acquainted with
working with a POVRay scene file.

It sounds like what you're thinking of would be covered by the "plane"
object in POVRay. As described in the POVRay manual, planes are
defined as follows

#begin plane definition
plane { <0, 1, 0>, -1
    pigment {color orange}
  }

This defines an infinite plane (great for a background) that's colored
orange. The vector <0,1,0> (in the format <x,y,z>) is the surface normal
of the plane (i.e. if we were standing on the surface, the normal points
straight up along the y axis). The number after the vector definition is the
distance that the plane is displaced along the normal from the
origin -- in this case, the floor is placed at y=-1 so that a sphere
at y=1, radius=2, would be resting on it.

What you'll need to do is have PyMOL output your scene file, figure
out where the boundaries of your molecule are, then displace a plane
away from the origin both far enough that it doesn't clip into the molecule
and in the right direction, such that your light source causes the shadow
of your molecule to fall upon the plane.

I hope I was able to be of some help.

Jacob

  
RC> Hi,

RC> Someone posed a question to me that I couldn't answer, so I'm turning to
RC> the collective wisdom here for help.

RC> How does one create one of those fancy journal-cover images in which,
RC> say, a structure is superimposed on some other image as a background,
RC> but in which a shadow is cast on the background. There is a simple image
RC> of this sort on the opening page of the pymol gallery, so I figure this
RC> must be possible and that perhaps Warren himself knows. :)

RC> I assume that this might be a povray method, so I figured out that if do
RC> something like:

RC>         (header,data) = cmd.get_povray()
RC>         file=open('povray.dat','w')
RC>         file.write(header)
RC>         file.write(data)
RC>         file.close()

RC> then I have a povray input file that I can render.

RC> Does anybody have a recipe for adding a background image using povray?
RC> Or is there another, better way?

RC> Cheers,
RC> Rob...@li...

Robert,

   You are on the right track.  In order to do this right, you'll need =
to use PovRay, which supports perspective and textures. =20

   PyMOL's raytracer is really just an optimized orthographic, =
textureless, reflectionless raycaster, which is fine for simple =
molecules, but inadequate for complex scenes.  In other words, to make a =
Science or Nature cover image, you will have to do a bit more work than =
just hitting the "Ray" button. =20

   Specifically, you need to introduce a geometric object behind the =
molecule onto which the shadow can be cast.  If all you need is a flat, =
untextured surface, then you can use PyMOL's CGO module to generate =
this.  Otherwise, you'll need to learn how to modify PyMOL's PovRay =
input file to contain these objects by reading the PovRay documentation =
and editing the text file you already know how to generate.

  I've attached an example below.  Save to "ray.py" and run it from =
within PyMOL. =20

Cheers,
Warren


from pymol.cgo import *

obj =3D [
      BEGIN, TRIANGLE_STRIP,
      COLOR, 0.8,0.7,0.4,
      NORMAL, 0.0, 1.0, 0.0,

      VERTEX, -7.0, -20.0, 0.0,
      VERTEX, -10.0, -20.0, 30.0,

      VERTEX,  12.0, -20.0, 0.0,
      VERTEX,  15.0, -20.0, 30.0,

      END,
      ]

cmd.load_cgo(obj,"plane")
cmd.load("$PYMOL_PATH/test/dat/pept.pdb")
util.ray_shadows('heavy')

cmd.set_view((\
     0.962451875,   -0.074250713,   -0.261098653,\
     0.192369312,    0.865197897,    0.463061303,\
     0.191519246,   -0.495900899,    0.846994936,\
    -0.427299917,    0.681541085,  -83.549995422,\
     1.224037170,  -10.279197693,   20.545440674,\
    70.968811035,  117.627342224,    0.000000000 ))

cmd.ray()

--
mailto:wa...@su...
Warren L. DeLano, Ph.D.

> -----Original Message-----
> From: Robert Campbell [mailto:rl...@k2...]
> Sent: Friday, April 12, 2002 9:52 AM
> To: PyM...@li...
> Subject: [PyMOL] Fancy images
>=20
>=20
> Hi,
>=20
> Someone posed a question to me that I couldn't answer, so I'm=20
> turning to
> the collective wisdom here for help.
>=20
> How does one create one of those fancy journal-cover images in which,
> say, a structure is superimposed on some other image as a background,
> but in which a shadow is cast on the background. There is a=20
> simple image
> of this sort on the opening page of the pymol gallery, so I=20
> figure this
> must be possible and that perhaps Warren himself knows. :)
>=20
> I assume that this might be a povray method, so I figured out=20
> that if do
> something like:
>=20
> 	(header,data) =3D cmd.get_povray()
> 	file=3Dopen('povray.dat','w')
> 	file.write(header)
> 	file.write(data)
> 	file.close()
>=20
> then I have a povray input file that I can render.
>=20
> Does anybody have a recipe for adding a background image using povray?
> Or is there another, better way?
>=20
> Cheers,
> Robert
> --=20
> Robert L. Campbell, Ph.D.              =20
> http://biophysics.med.jhmi.edu/rlc
> rl...@k2...                                    phone:=20
> 410-614-6313
> Research Specialist/X-ray Facility Manager
> HHMI/Dept. of Biophysics & Biophysical Chem., The Johns=20
> Hopkins University
>     PGP Fingerprint: 9B49 3D3F A489 05DC B35C  8E33 F238 A8F5=20
> F635 C0E2
>=20
> _______________________________________________
> PyMOL-users mailing list
> PyM...@li...
> https://lists.sourceforge.net/lists/listinfo/pymol-users
>=20

Hi,

Someone posed a question to me that I couldn't answer, so I'm turning to
the collective wisdom here for help.

How does one create one of those fancy journal-cover images in which,
say, a structure is superimposed on some other image as a background,
but in which a shadow is cast on the background. There is a simple image
of this sort on the opening page of the pymol gallery, so I figure this
must be possible and that perhaps Warren himself knows. :)

I assume that this might be a povray method, so I figured out that if do
something like:

	(header,data) = cmd.get_povray()
	file=open('povray.dat','w')
	file.write(header)
	file.write(data)
	file.close()

then I have a povray input file that I can render.

Does anybody have a recipe for adding a background image using povray?
Or is there another, better way?

Cheers,
Robert
-- 
Robert L. Campbell, Ph.D.               http://biophysics.med.jhmi.edu/rlc
rl...@k2...                                    phone: 410-614-6313
Research Specialist/X-ray Facility Manager
HHMI/Dept. of Biophysics & Biophysical Chem., The Johns Hopkins University
    PGP Fingerprint: 9B49 3D3F A489 05DC B35C  8E33 F238 A8F5 F635 C0E2

Warren

Yes ... this did the trick. The machine display was set to 65536 colours
so I switched to 16777216.

thanks!

Paul

-----Original Message-----
From: DeLano, Warren [mailto:wa...@su...]
Sent: 11 April 2002 17:46
To: Paul Sherwood
Subject: RE: [PyMOL] atom picking on windows


Paul,

   This can sometimes happen on PC graphics cards with insufficient colors.
Are you running in 16, 24, or 32 bit mode?  Try switching to a higher bit
depth if you can...

Please let me know if this solves your problem.

- Warren

PS    There is a different problem with picking on some versions of IRIX,
which is related to a hardware driver problem which affects mouse motion
while keyboard modifiers are held down.  This is mentioned in the PyMOL FAQ.

--
mailto:wa...@su...
Warren L. DeLano, Ph.D.
Informatics Manager
Sunesis Pharmaceuticals, Inc.
341 Oyster Point Blvd.
S. San Francisco, CA 94080
(650)-266-3606  FAX:(650)-266-3501



> -----Original Message-----
> From: Paul Sherwood [mailto:p.s...@dl...]
> Sent: Thursday, April 11, 2002 5:53 AM
> To: PyM...@li...
> Subject: [PyMOL] atom picking on windows
> 
> 
> Dear Warren and fellow users,
> 
> I am having trouble with atom picking on windows NT, using 
> pymol 0.80 (with python 2.1).
> 
> If I start from the methane fragment I find it hard to pick
> the H atoms, while I can select them all I have to click
> some way away from the atom to select it (actually I find I 
> need to click close to the bond between C and another H atom)
> 
> BTW I have one of the MS mice which has the middle mouse replaced
> by a wheel.. mildly inconvenient for pickling with, but as far as
> I can see this is not the problem. 
> 
> Similar picking works on my SGI using a recent CVS checkout,
> (a month or so old, sorry I don't have an exact checkout date). 
> I have noticed similar situations arising on the SGI in the past
> which trying to set up the (lb) selection, but they are not so
> consistent and I cannot reproduce them now.
> 
> Any ideas?
> 
> thanks in advance, 
> 
> Paul
> 
> -- 
> ======================================================================
> Dr Paul Sherwood,         email:  p.s...@da...
> CLRC Daresbury Lab,       tel:    +44-1925-603553
> Warrington,               fax:    +44-1925-603634
> WA4 4AD,  UK.             http:   http://www.cse.clrc.ac.uk
> ======================================================================
> 
> _______________________________________________
> PyMOL-users mailing list
> PyM...@li...
> https://lists.sourceforge.net/lists/listinfo/pymol-users
> 

Jacob

thanks for your help .. I hadn't noticed the 2 button mode.
But the shift-left-mouse now behaves the same
as the ctrl-middle-mouse did before, namely selecting an atom
other than the one the mouse is over.

Any more ideas?

thanks again,

Paul

-----Original Message-----
From: Jacob Corn [mailto:jc...@gl...]
Sent: 11 April 2002 16:55
To: PyM...@li...
Subject: Re: [PyMOL] atom picking on windows


Paul,

I've had the same problem on both Win98 and Win2k using PyMOL 
0.74-0.80, but with a Logitech wheel mouse. The easiest solution that 
I've found is to switch the mouse layout to 2-button, rather than 
3-button, and just use Shift-click (if I remember correctly) to pick 
atoms.
If you're very used to the wheel-click to pick, you could also remap 
the wheel button to Shift-Click, and from there switching to 
2-button layout will allow you to click the scroll wheel to pick 
atoms. You won't get the benefits of the full 3-button layout, but 
it'll save you having to hold a key down every time you want to pick 
an atom.

Jacob

>Dear Warren and fellow users,
>
>I am having trouble with atom picking on windows NT, using
>pymol 0.80 (with python 2.1).
>
>If I start from the methane fragment I find it hard to pick
>the H atoms, while I can select them all I have to click
>some way away from the atom to select it (actually I find I
>need to click close to the bond between C and another H atom)
>
>BTW I have one of the MS mice which has the middle mouse replaced
>by a wheel.. mildly inconvenient for pickling with, but as far as
>I can see this is not the problem.
>
>Similar picking works on my SGI using a recent CVS checkout,
>(a month or so old, sorry I don't have an exact checkout date).
>I have noticed similar situations arising on the SGI in the past
>which trying to set up the (lb) selection, but they are not so
>consistent and I cannot reproduce them now.
>
>Any ideas?
>
>thanks in advance,
>
>Paul
>
>--
>======================================================================
>Dr Paul Sherwood,         email:  p.s...@da...
>CLRC Daresbury Lab,       tel:    +44-1925-603553
>Warrington,               fax:    +44-1925-603634
>WA4 4AD,  UK.             http:   http://www.cse.clrc.ac.uk
>======================================================================
>
>_______________________________________________
>PyMOL-users mailing list
>PyM...@li...
>https://lists.sourceforge.net/lists/listinfo/pymol-users

-- 

Jacob Corn
Gladstone Institute of Neurological Disease
415.695.3745
jc...@gl...

_______________________________________________
PyMOL-users mailing list
PyM...@li...
https://lists.sourceforge.net/lists/listinfo/pymol-users

Paul,

I've had the same problem on both Win98 and Win2k using PyMOL 
0.74-0.80, but with a Logitech wheel mouse. The easiest solution that 
I've found is to switch the mouse layout to 2-button, rather than 
3-button, and just use Shift-click (if I remember correctly) to pick 
atoms.
If you're very used to the wheel-click to pick, you could also remap 
the wheel button to Shift-Click, and from there switching to 
2-button layout will allow you to click the scroll wheel to pick 
atoms. You won't get the benefits of the full 3-button layout, but 
it'll save you having to hold a key down every time you want to pick 
an atom.

Jacob

>Dear Warren and fellow users,
>
>I am having trouble with atom picking on windows NT, using
>pymol 0.80 (with python 2.1).
>
>If I start from the methane fragment I find it hard to pick
>the H atoms, while I can select them all I have to click
>some way away from the atom to select it (actually I find I
>need to click close to the bond between C and another H atom)
>
>BTW I have one of the MS mice which has the middle mouse replaced
>by a wheel.. mildly inconvenient for pickling with, but as far as
>I can see this is not the problem.
>
>Similar picking works on my SGI using a recent CVS checkout,
>(a month or so old, sorry I don't have an exact checkout date).
>I have noticed similar situations arising on the SGI in the past
>which trying to set up the (lb) selection, but they are not so
>consistent and I cannot reproduce them now.
>
>Any ideas?
>
>thanks in advance,
>
>Paul
>
>--
>======================================================================
>Dr Paul Sherwood,         email:  p.s...@da...
>CLRC Daresbury Lab,       tel:    +44-1925-603553
>Warrington,               fax:    +44-1925-603634
>WA4 4AD,  UK.             http:   http://www.cse.clrc.ac.uk
>======================================================================
>
>_______________________________________________
>PyMOL-users mailing list
>PyM...@li...
>https://lists.sourceforge.net/lists/listinfo/pymol-users

-- 

Jacob Corn
Gladstone Institute of Neurological Disease
415.695.3745
jc...@gl...

Dear Warren and fellow users,

I am having trouble with atom picking on windows NT, using 
pymol 0.80 (with python 2.1).

If I start from the methane fragment I find it hard to pick
the H atoms, while I can select them all I have to click
some way away from the atom to select it (actually I find I 
need to click close to the bond between C and another H atom)

BTW I have one of the MS mice which has the middle mouse replaced
by a wheel.. mildly inconvenient for pickling with, but as far as
I can see this is not the problem. 

Similar picking works on my SGI using a recent CVS checkout,
(a month or so old, sorry I don't have an exact checkout date). 
I have noticed similar situations arising on the SGI in the past
which trying to set up the (lb) selection, but they are not so
consistent and I cannot reproduce them now.

Any ideas?

thanks in advance, 

Paul

-- 
======================================================================
Dr Paul Sherwood,         email:  p.s...@da...
CLRC Daresbury Lab,       tel:    +44-1925-603553
Warrington,               fax:    +44-1925-603634
WA4 4AD,  UK.             http:   http://www.cse.clrc.ac.uk
======================================================================

> From: Mario Sanchez [mailto:sa...@if...]

> I am drawing hydrogen bonds using command dist, but the "rayied" image
> has a too thick line to these interactions. I was not able to find the
> command to set the thickness of it, but I hope someone=20
> (DeLano?) will be
> able to help me.

You can generally tweak fix hese kinds of issues using one of PyMOL's =
many settings -- most of them have verbose names.  Try "Edit All" under =
the settings menu for a complete list.  In this case:

set dash_radius=3D0.10
ray=20

- Warren


--
mailto:wa...@su...
Warren L. DeLano, Ph.D.

I am drawing hydrogen bonds using command dist, but the "rayied" image
has a too thick line to these interactions. I was not able to find the
command to set the thickness of it, but I hope someone (DeLano?) will be
able to help me.

Thank you indeed.
--=20
Mario Sanches,  PhD Student
Protein Crystallography Group
S=E3o Paulo University, S=E3o Carlos Physics Institute
Phone:  +55 (16) 273 9868
sa...@if...

=20
From: Yunfeng Hu [mailto:yu...@uc...]

>I've tried a couple graphic programs and find that pymol is very
> powerful. I wonder how I can save the unfinished job and work
> on it next time I open pymol. Thanks!

Yunfeng,

    Session save/restore isn't yet possible with PyMOL, but it is =
planned.  For now, just open a "Log" file which records your actions =
(File menu).  You can then Run or Resume the log file to pick up where =
you left off, and you can edit the log file using a text editor.

- Warren

--=20
mailto:wa...@su...=20
Warren L. DeLano, Ph.D.=20

Sorry about the two-month release drought -- the native OSX port has been
chewing up most of my development time lately.

I just posted a Windows build of PyMOL v0.80 along with a source tarball.  

NOTE: This release is not well tested [ that's your job! :-) ], so please
be cautious when upgrading, particularly if you are counting on PyMOL to
function on critical tasks.  I'll post binaries for other platforms
after giving this release a week or two to shake out.

v0.80 is mainly a bug-fix release, but it has few nice new features:

- "align" command attempts automated sequence and refined structure
  alignment.  Be sure to let me know what kind of mileage you get out of
  this highly experimental feature.  "help align" for info.

- optional flat-capped cylindrical helices in cartoon ribbons

- "command-name ?" will display the command's arguments -- this may help
  with undocumented commands, or jostle your memory on occasion...

- better handling of three-atom waters found in some PDB files along
  with improved connectivity for other hydrogens (fewer extra bonds).

- molecular sculpting now does a reasonable job with -CN and -C#C- 

- menu option for "white background" 

- ray-tracable 3D text accessible to developers using the CGO module
  (if you know Python, feel free to consult me on usage)

- many minor bug-fixes

Remember, new releases don't just happen spontaneously.  If PyMOL is
meeting an important need of yours, then you should protect your
interests by supporting the project with direct effort or funding  
( http://www.pymol.org/donate.html ). 

Cheers,
Warren

# load a molecule with crystal data

load $PYMOL_PATH/test/dat/1tii.pdb,mol1

# show cell

show cell,mol1

# zoom out

zoom all,30

# change object color using explicit name (changes cell too)

color red,mol1

# now restore atom coloring (doesn't change cell)

util.cbag mol1

# for OpenGL rendering

set cgo_line_width=3D3

# or for raytracing...

set cgo_line_radius=3D0.4

ray

# - Warren


> -----Original Message-----
> From: Mario Sanchez [mailto:sa...@if...]
> Sent: Monday, April 08, 2002 1:24 PM
> To: pymol list
> Subject: [PyMOL] Cell
>=20
>=20
> I would like to know if anyone knows how to set up cell thickness and
> color. I am trying to generate a picture of a packing and I would like
> to show the unit cell in a white background.
> Thanks.
> --=20
> Mario Sanches,  PhD Student
> Protein Crystallography Group
> S=E3o Paulo University, S=E3o Carlos Physics Institute
> Phone:  +55 (16) 273 9868
> sa...@if...
>=20
> _______________________________________________
> PyMOL-users mailing list
> PyM...@li...
> https://lists.sourceforge.net/lists/listinfo/pymol-users
>=20

I would like to know if anyone knows how to set up cell thickness and
color. I am trying to generate a picture of a packing and I would like
to show the unit cell in a white background.
Thanks.
--=20
Mario Sanches,  PhD Student
Protein Crystallography Group
S=E3o Paulo University, S=E3o Carlos Physics Institute
Phone:  +55 (16) 273 9868
sa...@if...

I would like to know if anyone knows how to set up cell thickness and
color. I am trying to generate a picture of a packing and I would like
to show the unit cell in a white background.
Thanks.
--=20
Mario Sanches,  PhD Student
Protein Crystallography Group
S=E3o Paulo University, S=E3o Carlos Physics Institute
Phone:  +55 (16) 273 9868
sa...@if...