[Chimera-users] Calculating the total areaSAS from a series of PDB files

[ros]

Well! This did the trick perfectly.

All it took is:
grep 'accessible' reply.log

and I got a nice column with the areaSAS numbers for each frame.  Perfect!

Thank you very much!

Rodrigo.

On Wed, Oct 21, 2015 at 12:22 PM, Elaine Meng <meng at cgl.ucsf.edu> wrote:
> Hi Rodrigo,
> One way without using attributes but involving more text processing would be to:
>
> (1) open trajectory, show surface for first frame
>
> (2) in MD Movie, define per-frame Chimera command script
> <http://www.rbvi.ucsf.edu/chimera/docs/ContributedSoftware/movie/movie.html#per-frame>
>
> echo <FRAME>
>
> … to report the frame number into the Reply Log.  Start running that per-frame script.
>
> (3) play through trajectory once without looping.  That will recalculate surface at each frame and report total area (along with a bunch of extra lines) in the Reply Log.  The per-frame script above will put the frame number in to help you parse the output.  Save Reply Log to text file and use your favorite text-editing approach to extract only the parts of interest.
>
> In my little test using NMR ensemble 1PLX as a trajectory, here’s what I get for the last two frames:
> -----
> 79
> /Users/meng/Desktop/Chimera.app/Contents/Resources/bin/mscalc 1.400000 2.000000 0
> MSMSLIB 1.3 started on vpn-169-230-25-25.cgl.ucsf.edu
> Copyright M.F. Sanner (March 2000)
> Compilation flags
>
> Surface 1PLX.pdb, category main, probe radius 1.4, vertex density 2
>   1 connected surface components
>   Total solvent excluded surface area = 441.217
>   Total solvent accessible surface area = 699.678
> 80
> /Users/meng/Desktop/Chimera.app/Contents/Resources/bin/mscalc 1.400000 2.000000 0
> MSMSLIB 1.3 started on vpn-169-230-25-25.cgl.ucsf.edu
> Copyright M.F. Sanner (March 2000)
> Compilation flags
>
> Surface 1PLX.pdb, category main, probe radius 1.4, vertex density 2
>   1 connected surface components
>   Total solvent excluded surface area = 445.855
>   Total solvent accessible surface area = 713.182
> -----
>
> NOTE: The main problem is that the surface calculation will probably fail on some frames.  However, that would happen even if you did each one manually.
>
> I hope this helps,
> Elaine
> -----
> Elaine C. Meng, Ph.D.
> UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
>
> On Oct 21, 2015, at 11:03 AM, ros <rodrigogalindo at gmail.com> wrote:
>
>> Hello!
>>
>> I would like to measure the SAS from a series of PDB files to see how
>> the surface value changes over time (the PDB files are from an MD
>> simulation).  I know that If I open a PDB file and calculate the
>> surface, I get the areaSAS value, but I do not want to do this 5000
>> times.
>>
>> I am making progress on a python script to automate the process, which is:
>>
>> --------------------------------------------
>> import os
>> from chimera import runCommand as rc
>> from chimera import replyobj
>>
>> os.chdir("/home/tmp/pdb")
>>
>> file_names = [fn for fn in os.listdir(".") if fn.endswith(".pdb")]
>>
>> for fn in file_names:
>>    replyobj.status("Processing " + fn)
>>    rc("open " + fn)
>>    rc("surf")
>>
>>    rc("sel :1-6")
>>    from chimera.selection import currentResidues
>>    residues = currentResidues()
>>    outf = open("/home/tmp/sas.dat", "w")
>>    for r in residues:
>>        print>>outf, r, r.areaSAS
>>
>> rc("stop now")
>> --------------------------------------------
>>
>> The PDB's consist of only 6 residues (DNA residues).  With this
>> script, I get the output:
>>
>>
>> #1 DA 1 320.8377808
>> #2 DC 3 277.614161432
>> #2 DG 4 323.883637217
>> #1 DC 3 284.934065707
>> #2 DT 6 221.04715555
>> #0 DA 1 321.883850728
>> #1 DC 5 345.231659889
>> #0 DC 2 179.379177183
>> #2 DC 5 350.455405176
>> #0 DC 3 285.785918236
>> #1 DT 6 245.048330456
>> #0 DG 4 303.501165912
>> #1 DG 4 314.409510799
>> #0 DC 5 352.639633257
>> #1 DC 2 193.509086639
>> #0 DT 6 214.883334659
>> #2 DC 2 183.766654447
>> #2 DA 1 344.369126737
>>
>>
>> using 3 test pdb's.
>>
>> Is there a way to get the total value of areaSAS of each model and not
>> for each residue?  I am interested in having a file just like (using
>> for example 3 pdb's):
>>
>> Model #     total areaSAS value
>> #0               123123.123122
>> #1                123123.12312
>> #3                123123.12312
>> ...
>> etc.
>>
>> I have tried deleting the residues loop, but I do not know how the
>> total areaSAS attribute is stored or how to assign it to a variable.
>>
>> Thank you for your help!
>>
>> Rodrigo.
>>
>> PS.  The main goal is to be able to do this without the PDB files and
>> just reading an AMBER topology/trajectory...
>