VMD-L Mailing List

From: JeJoon Yeon (sonicturbulent_at_gmail.com)
Date: Wed May 13 2015 - 18:48:21 CDT

Yes, I want to do that "alchemy" using VMD. Swapping Si atoms to C atom,
under specific conditions I want. I can do that job without any problem for
a single frame. But what I really want to do is, do that "alchemy" for all
frames of xyz file. (There are 100000 frame inside my file) Unfortunately,
using my attempts, atoms didn't swapped, or incorrectly swapped.

I think your mention "$a points always last frame in atomselection" is the
key. Because, all my attempts finished with the weird results: all frame's
target Si atoms were not properly swapped to C. Instead, the swapped Si
atoms during all frames, are the target Si atoms of the last frame. As a
result, my codes only properly swapped the last frame's target Si atoms. To
me, it looks like "VMD swapped last frame's target Si atoms to C atom, then
track those atom all the way to first frame"

I put

set a [atomselect top "index < 1338 and name Si and y>9 and within 5 of
atom O]
set all [atomselect top all]

these two lines out of the for-loop, but the results are the same. Only the
last frame's target Si atoms were swapped properly. Others are just
traceback of the last frame. For example, in the first frame of result
file, 'some Si atoms' finished "alchemy", but they are not the target Si,
instead they are trace back of last frame's target Si atom. I think this is
because $a selected as the last frame, so VMD swapped all frame, but it is
only based on the position of last frame's information. How can I escape
from this situation?

2015-05-13 17:29 GMT-04:00 Josh Vermaas <vermaas2_at_illinois.edu>:

> That isn't a complete for loop (should have a closing brace.). Beyond
> that, atomselections should happen outside the loop if at all possible.
> Atomselections within a loop need to be deleted to free up VMD internal
> memory, as they aren't *just* tcl objects, but also create datastructures
> within VMD that are not automatically deleted when the tcl atomselection
> object goes out of scope. What exactly are you trying to do? The way I've
> interpreted the code, you have a bunch of Silicon atoms, but if they are
> close enough to an oxygen, you want them to be a carbon instead (alchemy!
> VMD doesn't like alchemy), and only for that frame. Is that correct? Now
> you've muddled it a bit, since your $all variable is never called outside
> of changing its frame, which does nothing, and $a points to an
> atomselection that is always at the last frame, so I can't read your
> intent. Could you perhaps elaborate on what problem you are trying to solve?
>
>
> On 05/13/2015 04:22 PM, JeJoon Yeon wrote:
>
> There was mistake in previous email. My for-loop looks like
>
> for { set i 0 } { $i <= $nf } { incr i } {
> set a [atomselect top "index < 1338 and name Si and y>9 and within 5 of
> atom O]
> set all [atomselect top all]
> $all frame $i
> $a set name C
> $a set type C
> $a set element C
>
> But I still think my way of writing is wrong...
>
> 2015-05-13 14:44 GMT-04:00 Josh Vermaas <vermaas2_at_illinois.edu>:
>
>> Also, you need to make sure your for loop is doing this sanely. Here is
>> how I'd approach it:
>>
>> set a [atomselect top "index < 1338 and name Si and y>9 and within 5 of
>> atom O]
>> set t [atomselect top all]
>>
>> for { set i 0 } { $i < [molinfo top get numframes] } { incr i } {
>>
>> $a frame $i ; #changes the frame the selection will be based on
>> $a update ; #Rechecks that its selecting the right stuff
>> $a set name C
>> $a set type C
>> $a set element C
>>
>> }
>>
>> However name, type, and element are not per-frame fields, so you do know
>> that you'll be changing it for all of them, right?
>> -Josh
>>
>>
>> On 05/13/2015 01:07 PM, Maxim Belkin wrote:
>>
>>> Hi,
>>>
>>> Have you tried the following?
>>>
>>> animate write xyz output.xyz beg 0 end -1 waitfor all
>>>
>>> Maxim
>>>
>>>
>>> On May 13, 2015, at 12:53 PM, JeJoon Yeon <sonicturbulent_at_gmail.com>
>>>> wrote:
>>>>
>>>> Hello all
>>>>
>>>> I can swap specific atoms for a single frame xyz only. Like
>>>>
>>>> mol new test.xyz type xyz waitfor all
>>>> set a [atomselect top "index < 1338 and name Si and y>9 and within 5 of
>>>> atom O]
>>>> $a set name C
>>>> $a set type C
>>>> $a set element C
>>>> set t [atomselect top all]
>>>> $t writexyz swapped.xyz
>>>>
>>>>
>>>> But how can I do this with multiple frame? I tried to use for loop but
>>>> 1) Sometimes it causes error
>>>> 2) Sometimes it swaps the specific atoms for all frames, but the
>>>> criteria is based on only last frame's xyz position.
>>>>
>>>> So I don't know what to do anymore. Can anyone help or modify that
>>>> single frame code to work for multiple frames? Is this coming from read /
>>>> write problem?
>>>>
>>>> Thanks
>>>>
>>>> Best,
>>>>
>>>
>>>
>>
>
>