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Exception Caught
nsajjad #1
User title: Miss
Member for a month · 2 posts · Location: Greater Manchester
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Subject: Exception Caught
Hi,

I have an issue with indexing in TOPAS4. I created an index.inp file a while a go and it ran fine and I obtained results. However I've now re ran the exact same inp file and I keep getting an exception caught error in TOPAS. I've restarted TOPAS and rebooted my computer I've been trying run this file for the past 3 days but I'm faced with same exception caught error. I've pasted the inp file below, please can someone advise on how I can fix this issue?


Thank you
Nazesh


'=========================================================
'INDEXING INPUT FILE - Contains information for Topas on indexing
'=========================================================
seed
index_zero_error 'Includes a zero error in the indexing routine


Bravais_Cubic_sgs
Bravais_Trigonal_Hexagonal_sgs
Bravais_Tetragonal_sgs
Bravais_Orthorhombic_sgs
Bravais_Monoclinic_sgs


index_lam 0.827121 'Radiation wavelength

        load index_th2 index_I {
                5.8103998   1.79456128   
                7.14006795  3.80053597   
                7.50872447  9.83167319   
                8.00087358  5.54833084   
                8.13037537  10.8128057   
                8.54054642  22.2043363   
                8.76484945  0.61682218   
                9.08244793  6.40899176   
                9.18419221  2.07790716   
                9.69636781  0.94406375   
                9.95232612  0.47788418   
                10.7342095  1.91258556   
                11.076626   8.30191494   
                11.6122421  0.62020899   
                11.6638913  2.24725525   
                12.81273     2.91130614   
                13.0319407  9.20896982   
                13.127822   2.4618746    
                13.4001786  5.61086708   
                13.4513259  9.43238389   
                13.5987022  9.36437421   
                14.2447575  7.73936064   
                14.3507385  21.4928583   
                14.4953038  6.74838587   
                14.9075617  1.79291109   
                15.0359965  2.15581495   
                15.1937528  2.68170571   
                15.2806221  2.68304322   
                15.4589973  54.6056323   
                15.5990515  63.1741443   
                15.7456567  15.0728721   
                15.9235353  2.00929426   
                16.0522015  8.90917967   
                16.3050729  27.2071079   
                16.4366965  20.4326196   
}
AlanCoelho #2
Member since Aug 2011 · 231 posts
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Hi Nazesh

II just checked and V4.1 does throw and error. The error is related to the use of index_zero_error and I am not sure why; not using index_zero_error works but of course a zero error is important.

V5 and V6 does not throw an error. I cant debug V4.1 any more as it wont compile on the latest compilers.  Send me an e-mail and I will send the NDX file produced from V6.

cheers
alan
nsajjad #3
User title: Miss
Member for a month · 2 posts · Location: Greater Manchester
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Hi Alan,

Thank you for getting back to me, my e-mail is nsajjad@uclan.ac.uk. I'm currently working on my PhD which involves the structure determination of microporous materials subjected to high-temperature, as you can imagine I have many patterns that require indexing and I'm limited to TOPAS V4. Is there an alternative to the index_zero_error macro, could I possibly write another macro which will include zero error and work with TOPAS V4.


I'm aware you're unable to debug and therefore can't tell me exactly what the issue is but I'll greatly appreciate any suggestions I can try.


Thank you

Nazesh
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