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Author Topic: Script for Helical Regions as Cylinders  (Read 7185 times)

Offline mauricio esguerra

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Script for Helical Regions as Cylinders
« on: August 11, 2007, 04:04:43 pm »

I've made a bash script to make my life easier when creating Raster 3D (r3d) files with a cylindrical representation of the straight helical regions found by 3DNA. The script can be found at:

The script creates a folder named helical where it will output the r3d file.
The script works only for linux and it needs for 3DNA, raster3D and molscript to be installed.The user only has to put the script in her/his local bin directory, say:

bash> cp gethelireg /home/esguerra/bin

and then the script can be invoked from any folder where one has a pdb file.

Type the name of your pdbfile

Then you just chage directory to helical and you'll find the file 1kh6.pdb.r3d

Now, you can just do:

pymol 1kh6.pdb.r3d

And play with the image all you want.



Code: [Select]

# Script to get the helical region files poc_haxis.r3d
# rename them and get them into one single file to be merged with
# the whole skeleton.
echo "Type the name of your pdb file"
read -e INPUT
#find_pair -t  $INPUT stdout | analyze
find_pair  $INPUT stdout | analyze
NUMHEL=`grep "Section #" hel_regions.pdb | tail -n 1 | awk '{print substr($3,2)}'`

mkdir helical
cp $INPUT helical/
cd helical

while [ $i -le $NUMHEL ]
    echo "$i"
    mkdir rna$i.dir
    ex_str -$i ../hel_regions.pdb rna$i.dir/rna$i.pdb
    cd rna$i.dir
#    find_pair -t rna$i.pdb rna$i.inp
    find_pair rna$i.pdb rna$i.inp
    analyze rna$i.inp
    mv poc_haxis.r3d rna$i.r3d
    cp rna$i.r3d ../
    cd ..
    i=`expr $i + 1`
rm -rf rna*.dir
blocview -o $INPUT
echo -e "8 n  17.  0.6       -1.0 -1.0 -1.0     0.4   0 0 0 0" > translucent.r3d
cat t.r3d translucent.r3d rna*.r3d > $INPUT.r3d


Offline xiangjun

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« Reply #1 on: August 12, 2007, 11:41:23 pm »

So nice to see the first 3DNA user's contributed script in this forum! Two other users' contributions are given in the current 3DNA homepage.

To facilitate future such contributions from 3DNA users, I have created a specific section under the title "Users' Contributions". Could you please repost your script there so it is separated from this Q&A section?

You might also want to add attachments for your script, and ideally include a step-by-step sample case with all related files (PDB, .r3d, and image etc) so others can reproduce your result for verfication purpose.

Thanks for your contribution! And hopefully we will see more to come from other 3DNA users.



Created and maintained by Dr. Xiang-Jun Lu [律祥俊] (
The Bussemaker Laboratory at the Department of Biological Sciences, Columbia University.