General > Future Releases
Reordering for coordinate list
zhangguangping:
Dear developer,
I find the reorder function in coordinate list only order one of the components, but the other two components are out of order (in version 2015.1). However, sometimes, the ordering of the other two components maybe also useful. Therefore, a function that can set a primary order component, a second one and the third one is proposed in the feature version.
With best regards,
/Guangping Zhang
Anders Blom:
I haven't tried myself, but does it work if you first sort by your 3rd criterion, then 2nd, then 1st?
I.e., when you sort the following times, does it keep the sort order of the previous one (as best possible)?
Anders Blom:
Oh, I just remembered, there is a separate plugin for sorting! Under Coordinate Tools also, see "Sort" :)
zhangguangping:
--- Quote from: Anders Blom on April 12, 2017, 09:23 ---Oh, I just remembered, there is a separate plugin for sorting! Under Coordinate Tools also, see "Sort" :)
--- End quote ---
Dear Anders Blom,
That's what I wanted. When I constructe a molecular junction and then remove a fraction of the electrode at each side to do a extend molecule optimization. After the optimization, I usually restore the removed electrode to recover the molecular junction for a basis to contructed a device using "Device From Bulk". However, at this time, VNL almost can not find the "Left electrode length" and "Right electrode length" due to the desctruction of the periodic condition of electrode in C direction. So, a sort of the coordinates according to the same rule will be helpful in this case. And I have tried the "Sort" function, it works in my case to construct a device from a optimized central region.
Thanks very much for your help.
With best regards,
/Guang-Ping Zhang
Anders Blom:
Glad it works for you, however it's good practice, and actually more or less required, that you constrain the electrode copy part of the central region when you optimize the device. Even if your approach works, there is a risk that you don't have a precisely crystalline geometry in the electrodes, which introduces additional scattering.
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