Gallery: Difference between revisions

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* [[ray_trace_frames]]
* [[ray_trace_frames]]
* [[movie.roll]]
* [[movie.roll]]
}}
{{GalleryImage
| title=Blobby Main Chain
| image=Gallery dark tube mc.png
| description=Main chain as a darkened tube with special shading
| seeAlso=
* [[remove]]
* [[alter]]
* [[gaussian_resolution]]
* [[map_new]]
* [[spectrum]]
* [[light_count]]
* [[spec_count]]
* [[shininess]]
* [[reflect]]
* [[direct]]
* [[ambient]]
* [[ray_shadow_decay_factor]]
* [[ray_shadow_decay_range]]
* [[fetch]]
| cmdString=<source lang="python">
fetch 3uex, struct, async=0
remove solvent
# set the B-factors nice and high for smoothness
alter all, b=10
alter all, q=1
# 3.5 A map resolution
set gaussian_resolution, 3.5
# new gaussian map w/resolution=0.5 Ang
# on just the main chain
map_new map, gaussian, 0.5, n. C+O+N+CA, 5
# create a surface from the map
isosurface surf, map, 3.0
# color the protein by number
spectrum count, rainbow, struct
# now color the map based on the underlying protein
cmd.ramp_new("ramp", "struct", [0,10,10], [-1, -1, 0])
# set the surface color
cmd.set("surface_color", "ramp", "surf")
# hide the ramp and lines
disable ramp
hide lines
bg grey
# soften out the image
set light_count,10
set spec_count,1
set shininess, 10
set specular, 0.075
set ambient,0
set direct,0
set reflect, 0.85
set ray_shadow_decay_factor, 0.1
set ray_shadow_decay_range, 4
unset depth_cue
# ray trace the image
orient
ray
</source>
}}
{{GalleryImage
| title=Blobby Side Chains
| image=Gallery blob sc.png
| description=Main chain as tube with gaussian surfaced side chains
| seeAlso=
* [[cartoon]]
* [[show_as]]
* [[fetch]]
* [[cartoon_tube_radius]]
* [[cartoon_color]]
* [[cartoon_side_chain_helper]]
* [[alter]]
* [[gaussian_resolution]]
* [[map_new]]
* [[isosurface]]
* [[color]]
* [[hide]]
| cmdString=<source lang="python">
# fetch a protein
fetch 1rx1, async=0
# setup the cartoon tubes
as cartoon
cartoon tube
set cartoon_tube_radius, 0.7
set cartoon_color, brown
set cartoon_side_chain_helper, on
show sticks, poly
color yellow
# README
# stop here, or try this for "sloppy sticks"
# beefy video card required!
select rep sticks
select sele and not n. C+O+N+CA
# set the B-factors nice and high for smoothness
alter all, b=10
alter all, q=1
# 2.5 A map resolution
set gaussian_resolution, 2.5
# 0.2 A sampling; lower=smoother
map_new map, gaussian, 0.2, sele, 5
# create a surface from the map
isosurface surf, map, 5.0
color yellow, surf
hide sticks
# reconnect the main chain to the blobs
show sticks, n. CA+CB
</source>
}}
}}

Revision as of 12:01, 18 November 2011

PyMOLWiki Gallery
Cool PyMOL-generated Images and their Scripts.

Add Your Own



Complex B&W outline representation What To Type
BW raytraced complex image.jpg
Description
Making a B&W outlined image with depth.


See Also
 
# first load lipid model
load lipids.pdb; 
# hide the initially loaded representation
hide all; 
# set background color to white
bg_color white; 
# show lipid model as sticks
show sticks, lipids; 
# color the lipids model by element CHNOS #2 (carbon green)
util.cbag lipids; 

# select all hydrogens and remove them from the model
select hideme, hydro; 
hide everything, hideme; 
delete hideme;

# create phosphate spheres
create phos, elem p; 
hide everything, phos;
show spheres, phos;

# load helix model
load helix.pdb; 
# hide the initially loaded representation
hide everything, helix;
# make the helical struct into a cartoon form
show cartoon, helix; 
# style the cartoon form
cartoon putty; 

# reposition the helix among the lipids using
# the 3-Button Editing Mouse Mode
# basically
# Shift+Left Mouse to rotate the helix
# Shift+Middle Mouse to move the helix
# also, you may want to make liberal use of the
# get_view and set_view commands.
#
# When you have the scene set like you want,
# continue with...

# move the model to find the view you want, 
# and use get_view to get the coordinate description
get_view;

# set ray_trace_mode to black and white outline
set ray_trace_mode, 2;
Now, you'll need to save multiple versions of your model. (use ray, then png <filename> to save each version)
  1. Version A: with all the elements except for the helix. This will become the background.
  2. Version B: with the 'front' elements, and the helix. Basically this is just a few 'layers' of lipid, with the helix among them. To do this:
    1. move the model around until you visually see the part to remove
    2. switch your Mouse Mode to 3-button viewing, then use the +Box selection (Shift+Left mouse) to select the 'background' portion to hide.
    3. choose Hide>Everything for the selection
    4. use the code from get_view to go back to the original view
Finally, you will need to compose the image in Photoshop (or Gimp, here I'll use Photoshop).
  1. Load the two versions.
  2. Select the white background in Version B, then choose Select>Color Range...
  3. Make sure 'Select' is set to 'Sampled Colors', and 'Fuzziness' is set to 150, then click okay.
  4. delete the white selection, then choose Select>All
  5. copy the picture, then switch to Version A and paste the selection (it should paste into its own layer as 'Layer 1')
  6. Click on 'Layer 0' (which is Version A) and change its opacity to 30%
  7. Create a new layer under 'Layer 0' which is filled with white only (or whatever background color you like)
  8. Click on 'Layer 1' (which is Version B), and using the Move tool (and nudge), align the molecules in 'Layer 1' to 'Layer 0'
  9. Some parts of 'Layer 1' are transparent and shouldn't be. Using the Paint Bucket tool fill in these areas with white (or whichever color you find appropriate).
  10. Admire your handiwork; put it in a publication, presentation, or poster.



A "Sliced" Image What To Type
Image merged.png
Description
A more complex example of how to create an image of a slice.


See Also
 
# example script for creation of an image with a slice region
load $PYMOL_PATH/test/dat/1tii.pdb
orient

# must disable depth cue and shadows
unset depth_cue
unset ray_shadows
set ray_trace_mode, 0

# this controls the z depth of the slice plane
# (sets it halfway between the clipping planes)
fraction = 0.42
view = cmd.get_view()
near_dist = fraction*(view[16]-view[15])
far_dist = (view[16]-view[15]) - near_dist
cmd.clip("near", -near_dist)

# render opaque background image
as surface
set ray_interior_color, grey80
set opaque_background
set surface_color, white
ray
save image_back.png

cmd.clip("near", near_dist)
cmd.clip("far", far_dist)

# render the foreground image
as cartoon
util.cbc
unset opaque_background
ray
save image_front.png

# now use Photoshop, Gimp, or ImageMagick to combine the images
system composite image_front.png image_back.png image_merged.png
system display image_merged.png


Grid Mode What To Type
Gm2.png
Description
This image shows Grid Mode in action.


See Also
 
fetch 1cll 1sra 1ggz 5pnt 1rlw 1cdy;
set grid_mode

Hint: You may wish to execute the 'reset' command on the command line after running the above commands to get full molecules in view of window and centered in a more useable manner.


Cool Perspective What To Type
Fov60.png
Description
This image shows a perspective through Field_Of_View.


See Also
 
load prot.pdb;
zoom i. 46-49 and n. CA
set field_of_view, 60
ray


Representing a binding pocket What To Type
Pocket.png
Description
This image shows a nice way to show binding surfaces


See Also
 
load $TUT/1hpv.pdb, tmp
extract lig, organic
extract prot, polymer
delete tmp

set surface_carve_cutoff, 4.5
set surface_carve_selection, lig
set surface_carve_normal_cutoff, -0.1

show surface, prot within 8 of lig
set two_sided_lighting
set transparency, 0.5
show sticks, lig
orient lig

set surface_color, white
set surface_type, 2  # mesh
unset ray_shadows


QuteMol Like What To Type
QuteMolLike.png
Description
QuteMol like image--modern feel to it. Check out the movie.


See Also
 
load $TUT/1hpv.pdb
set_color oxygen, [1.0,0.4,0.4]
set_color nitrogen, [0.5,0.5,1.0]
remove solvent
as spheres
util.cbaw
bg white
set light_count,10
set spec_count,1
set shininess, 10
set specular, 0.25
set ambient,0
set direct,0
set reflect,1.5
set ray_shadow_decay_factor, 0.1
set ray_shadow_decay_range, 2
unset depth_cue
# for added coolness
# set field_of_view, 60
ray


Simulating Tilt-shift What To Type
Tilt shift.png
Description
Tilt shift simulation


See Also
 
fetch 1wld
as surface, poly
as sticks, org
h_add solvent
color grey, poly
orient org
png img.png
# now, go into Photoshop or the GIMP and apply a Gaussian or
# Focus blur to the top and bottom portions of the image


Ray-normal-based transparency What To Type
Rnt.png
Description
Ray-normal-based transparency


See Also
 
# grey surface
set surface_color, grey

# cavity mode
set surface_mode, 3

# layered transparency mode
set transparency_mode, 1

# surface transparency
set transparency, 0.5

# oblique and contrast define the
# look of the surface transparency:
# if the normal vector is 
set ray_transparency_oblique
set ray_transparency_oblique_power, 8
set ray_transparency_contrast, 7

# fetch a protein, with a 
# small molecule in a nice
# hidden pocket
fetch 1hpv, async=0

hide

# show the small molecule as surface
show surface, org

# arrange the view
orient org

# zoom back a little
zoom org, 1

# show the small molecule inside as sticks
show sticks, org

# show some nearby sidechains
show lines, poly within 5 of org

# enable frame caching for playback
set cache_frames, 1

set ray_trace_frames, 1

mset 1x120

movie.roll 1, 120, 1, x

mplay

# now sit back and wait 5 minutes...


Blobby Main Chain What To Type
Gallery dark tube mc.png
Description
Main chain as a darkened tube with special shading


See Also
 
fetch 3uex, struct, async=0

remove solvent

# set the B-factors nice and high for smoothness
alter all, b=10
alter all, q=1

# 3.5 A map resolution
set gaussian_resolution, 3.5

# new gaussian map w/resolution=0.5 Ang
# on just the main chain
map_new map, gaussian, 0.5, n. C+O+N+CA, 5

# create a surface from the map
isosurface surf, map, 3.0

# color the protein by number
spectrum count, rainbow, struct

# now color the map based on the underlying protein
cmd.ramp_new("ramp", "struct", [0,10,10], [-1, -1, 0])

# set the surface color
cmd.set("surface_color", "ramp", "surf")

# hide the ramp and lines
disable ramp
hide lines

bg grey

# soften out the image
set light_count,10
set spec_count,1
set shininess, 10
set specular, 0.075
set ambient,0
set direct,0
set reflect, 0.85
set ray_shadow_decay_factor, 0.1
set ray_shadow_decay_range, 4

unset depth_cue

# ray trace the image
orient
ray


Blobby Side Chains What To Type
Gallery blob sc.png
Description
Main chain as tube with gaussian surfaced side chains


See Also
 
# fetch a protein

fetch 1rx1, async=0

# setup the cartoon tubes

as cartoon

cartoon tube

set cartoon_tube_radius, 0.7

set cartoon_color, brown

set cartoon_side_chain_helper, on

show sticks, poly

color yellow

# README
# stop here, or try this for "sloppy sticks"
# beefy video card required!

select rep sticks
select sele and not n. C+O+N+CA

# set the B-factors nice and high for smoothness
alter all, b=10
alter all, q=1

# 2.5 A map resolution

set gaussian_resolution, 2.5

# 0.2 A sampling; lower=smoother

map_new map, gaussian, 0.2, sele, 5

# create a surface from the map

isosurface surf, map, 5.0

color yellow, surf
hide sticks

# reconnect the main chain to the blobs
show sticks, n. CA+CB
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