[Chimera-users] extract parts of a map based on 'volume data gradient norm'
Dieter Blaas
dieter.blaas at meduniwien.ac.at
Mon Jun 18 15:26:18 PDT 2018
Dear Tom,
thank you very much for these explanations. I shall try in the next
days and report!
bw Dieter
------------------------------------------------------------------------
Dieter Blaas,
Max F. Perutz Laboratories
Medical University of Vienna,
Inst. Med. Biochem., Vienna Biocenter (VBC),
Dr. Bohr Gasse 9/3,
A-1030 Vienna, Austria,
Tel: 0043 1 4277 61630,
Fax: 0043 1 4277 9616,
e-mail: dieter.blaas at meduniwien.ac.at
------------------------------------------------------------------------
Am 18.06.2018 um 19:48 schrieb Tom Goddard:
> Hi Dieter,
>
> This cannot be done easily. To do it you would want a a gradient
> norm map, then you could mask your map setting all the values to zero
> where the gradient norm is small. The surface color tool you are using
> does not compute a gradient norm map — it just computes gradient norm
> values on the surface which is not good enough for your use. Even if
> you get the gradient norm map, I see lots of red in the blue region so
> masking is going zero many grid points in the interior of the virus.
> You could try to smooth (Gaussian filter) the gradient norm map to
> avoid that. Finally it is possible to get the gradient norm (squared)
> by just using "vop subtract”, “vop multiply” and “vop add”. There are
> a lot of steps to it — basically you do a center difference along each
> axis, in other words take 2 copies of the map shift one by 1 voxel
> along -x and the other by 1 voxel in the +x direction, then subtract
> them. Do the same along y and z axes. The 3 resulting maps give you
> the 3 components of the gradient vector. Square each component (vop
> multiply map times itself), then sum the 3 squared components and you
> have the norm squared. There is no square-root operator so hopefully
> the norm squared would suffice.
>
> Tom
>
>
>> On Jun 15, 2018, at 10:23 PM, Blaas Dieter
>> <dieter.blaas at meduniwien.ac.at
>> <mailto:dieter.blaas at meduniwien.ac.at>> wrote:
>>
>> Dear Elaine,
>> thanks a lot! Here it is! I open a volume, colour it according to
>> 'gradient norm' and would like to save the red or the blue part of
>> the whole (not just the half of the virus shown!
>> bw Dieter
>>
>> On 2018-06-16 00:06, Elaine Meng wrote:
>>> Dear Dieter,
>>> An isosurface is just the surface of a density map showing a certain
>>> level, i.e. the “surface” display in Volume Viewer.
>>> Do you have one map or two maps? I tried to ask that by saying “if I
>>> understand correctly” in my previous message. I thought you were just
>>> coloring the isosurface of one density map by the values in a second
>>> map, where the second map is gradient norm map.
>>> It might help if you attached a picture of the display and Volume
>>> Viewer dialog. “blue part” and “red part” are ambiguous.
>>> Elaine
>>> -----
>>> Elaine C. Meng, Ph.D.
>>> UCSF Chimera(X) team
>>> Department of Pharmaceutical Chemistry
>>> University of California, San Francisco
>>>> On Jun 15, 2018, at 2:51 PM, Dieter Blaas
>>>> <dieter.blaas at meduniwien.ac.at
>>>> <mailto:dieter.blaas at meduniwien.ac.at>> wrote:
>>>> Dear Elaine,
>>>> thank you! I am sorry, but I do not understand: how do I get the
>>>> isosurface? What is the command? Carefully adjusting the boundaries
>>>> of the gradient norm, I got a blue and a red part. How can I make
>>>> an isosurface of one of them? Is this a function in the GUI or do I
>>>> have to use the command line? Can you please give an example of how
>>>> to proceed!
>>>> Thank you very much, bw Dieter
>>
>> --
>> Dr. Dieter Blaas
>> Max F. Perutz Laboratories,
>> Inst. Med. Biochem.,
>> Med. Univ. Vienna
>> Dr. Bohr Gasse 9/3
>> A-1030 Vienna, Austria
>> Tel. 0043 1 4277 61630
>> Fax 0043 1 4277
>> 9616<chimera-question.png>_______________________________________________
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