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dylan-jayatilaka / tonto

for Quantum Crystallography
dylan-jayatilaka.net/tonto
GNU General Public License v2.0
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Atom coordinate was not output as others do in UJIRIO #15

Closed NKUCodingCat closed 8 years ago

NKUCodingCat commented 8 years ago

Hi dylan, I am working to get the atom coordinate which was used in CXS file, so I put a put after the process_CIF command, which was working good in some other crystal file but it not work in a crystal called UJIRIO. The cif made by Mercury and I am sure that the stdin file was absolutely same as other crystal used. I got confused and could you please take a look on it?

OS: Windows 10 14393 & Linux Mint 18 Release of tonto: Latest for each OS

File was attached as follows, hope that helps attachment.zip

peterspackman commented 8 years ago

Hi, I'm a bit unclear what is not working. Is it just that you want the atomic coordinates of the cluster fragment in the stdout file? or of the asymmetric unit?

It seems to me that you might want to get rid of the low_verbosity_on option.

NKUCodingCat commented 8 years ago

just the the asymmetric unit is enough

Alright.......it solved.......so how does the low_verbosity_on works......? it seems that it will disable an output section when it is too long, anyway, thank you for your info.

peterspackman commented 8 years ago

From having a look in the code it seems that if the fragment geometry has more than 100 atoms, and low_verbosity_on is true, then it will not put out the fragment data in put calls.

As to why: my guess is Dylan decided that was what was meant by low verbosity at some point? I don't really know.