I am using Bruker TOPAS for quantitative analysis of my hydrated cement samples. It gives error on loading CIF files. I initially thought the quality of CIF files from COD database could be an issue, but I tried high quality data from ICSD database as well but it is giving me the same error (Screenshot attached).
Then I tried to convert CIF to STR format with the help of Profex BGMN software and then tried to load STR file. It gave me another error (Screenshot attached) and still didn't load the structure file.
The only option left is to load a blank structure and then populate all the parameters (screenshots attached) one by one for every CIF file.
Does anybody know of any other simple way to load crystal structure file in TOPAS. Also, the "Occ." and "Beq" parameters don't show up in the detailed ICSD file (screenshot attached).
Hi Rajeev,
just a quick answer before I dive in too far - the BGMN .str file format and the TOPAS .str file format are different.. aaargh...
If you have TeamViewer program, or can install it, I can take a look at your system remotely. Should be able to solve this for you.
Ian
Thanks for your reply Ian,
Unfotunately, TOPAS software is installed on our lab computers only. I couldn't install Teamviewer as I don't have administrative rights on this computer. My bad luck. Unfortunately, can't find any local help on this software. Where ever I get stuck, I just have only one option to post it on researchgate. It's really great of you and few others who are extremely helpful.
Which version of Topas are you running? I was able to load the cif file you attached into Topas v5.
Thanks for your response Mathew, I am using TOPAS v5. If you could load the file that means there is some problem with the software here in my lab.
Is the file you're loading actually called "calcium_hydroxide.cif"? THe error message in the first image seems to be referring to "cif1.tmp".
I get the same error message every time I load any CIF file. This message was generated when I loaded the "calcium_hydroxide.cif" file. But I tried to load many other files but always get the same error message
Yeah, I think so, i'll probably have a look tomorrow. Thanks Mathew for looking at it
Dear Rajeev
If you look in your Topas dir there is an application called cif1.exe.
Apparently Topas calls this program "cif1 input.cif cif1.tmp" to convert cif files to str. You can call it from the command line also.
I have the suspicion that your problem is related to your writing rights in that directory as you have mentioned not to have admin rights on your windows.
You could try to copy the cif1.exe to a directory with full access and convert your needed structures there, if your admin is not willing to give you writing rights in that directory.
Regards
BTW there are strs from the COD in the directory "C:\TOPAS5\COD database for TOPAS". As far as I know you can get it from Bruker for free if its not there...
Thanks for your response Dominique,
Yes, there may be some issue with that file, i initially tried to check all cif related files in the TOPAS intallation folder and did see that cif1.exe but couldn't figure out the issue, finally i have sent an email to local Bruker office, will see what they say. I managed to find the TOPAS' COD database yesterday. Slowly, trying to get myself familiarised with the TOPAS software. I had good experience with Highscore plus but the limited period license i had is expired, so trying to switch over to TOPAS.
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