EMGBO & EMGBOpd

[sgbaird]

It seems that there's functionality for computing a histogram of CSL or random grain boundary pair angles (EMBGO) and for computing a pairwise distance matrix (EMGBOpd). It would be great if EMGBO or EMGBOpd (preferably the first) could be modified to take a user-specified list of grain boundary pairs, similar to the MATLAB implementation GBdist.m. Is this functionality present, but I'm just missing it? (I assume EMoSLERP doesn't have it either, which I had trouble finding documentation for).

Alternatively, I'm considering plugging single pair text files into EMGBOpd; however, I'm worried about whether or not that will result in a significant slow-down.

[marcdegraef]

Hi,

that functionality is currently not there but should be easy enough to add.  I will try to get to it sometime in the next week or so.

So, your input file would have a list of pairs of octonions, correct?

Regards, Marc.

On 7/22/20 7:08 AM, sgbaird wrote:

It seems that there's functionality for computing a histogram of CSL or random grain boundary pair angles (EMBGO) and for computing a pairwise distance matrix (EMGBOpd). It would be great if EMGBO or EMBGOpd (preferably the first) could be modified to take a user-specified list of grain boundary pairs, similar to the MATLAB implementation GBdist.m. Is this functionality present, but I'm just missing it?

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[sgbaird]

Hi Marc,

Thank you very much - this would help a lot. Yes, that's correct.

Sterling

[marcdegraef]

Hi Sterling,

I have added a file option to EMGBO; appears to work fine but let me know if you experience any issues.

There is now an extra parameter in the namelist file called "octonions"; when set to 'random' the program will generate its own random list of octonion pairs; when set to a filename, it will read the octonions from that file.  The first line in the file should be the number N of octonion pairs, followed by one octonion per line (2N lines).

Regards, Marc.

On 7/22/20 7:53 AM, sgbaird wrote:

Hi Marc,Thank you very much - this would help a lot. Yes, that's correct.SterlingOn Jul 22, 2020 5:44 AM, Marc De Graef notifications@github.com wrote:

Hi,

that functionality is currently not there but should be easy enough to

add.  I will try to get to it sometime in the next week or so.

So, your input file would have a list of pairs of octonions, correct?

Regards, Marc.

On 7/22/20 7:08 AM, sgbaird wrote:

It seems that there's functionality for computing a histogram of CSL

or random grain boundary pair angles (EMBGO) and for computing a

pairwise distance matrix (EMGBOpd). It would be great if EMGBO or

EMBGOpd (preferably the first) could be modified to take a

user-specified list of grain boundary pairs, similar to the MATLAB

implementation GBdist.m. Is this functionality present, but I'm just

missing it?

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[sgbaird]

Hi Marc,

Thank you very much! This is great. I will let you know if I run into trouble.

Sterling