Problems running MIXTURE on Win 7

Linear (OLIGOMER), and non-linear (MIXTURE) analysis, singular value decomposition (SVDPLOT), addition of missing fragments (BUNCH, CORAL), analysis of flexible systems (EOM/RANCH & GAJOE), flexible refinement of high-resolution models (SREFLEX)
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real_rudi
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Problems running MIXTURE on Win 7

#1 Post by real_rudi » 2011.11.09 22:48

Hi all,

I tried to run MIXTURE in the Command Prompt in Win7. I copy and paste example #2 from the MIXTURE manual and saved it as mixture1.cmd.

Here is the error message I got. The problem is that optis.ini is missing.

Could you please, help?

BTW what program is better for fitting the SAXS data of dumbbell nanoparticles composed with particles of different size and composition, GNOM or MIXTURE?

Thank you,
Mikhail
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franke
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Re: Problems running MIXTURE on Win 7

#2 Post by franke » 2011.11.10 01:46

real_rudi wrote:I tried to run MIXTURE in the Command Prompt in Win7. I copy and paste example #2 from the MIXTURE manual and saved it as mixture1.cmd.

Here is the error message I got. The problem is that optis.ini is missing.
First of all, thanks for an almost perfect problem description! Very good. For full marks you'd have copy pasted the text instead of attaching screenshots so I could quote that text here. However ...

You spotted the Warning at the top, but missed the error at the end?

Code: Select all

OPTIS: ILLEGAL COMMAND: "Some description"
Since you have two lines there with "Some description" in the mixture1.cmd file, I guess either one is the culprit - not the missing optis.ini.

Try adding these three lines on top of your .cmd file:

Code: Select all

i           ! interactive mode
            !
pro us      ! user problem
This makes it run for me - didn't check if the results make any sense, though. I shall contact the author of the manual to verify that this is the correct solution and if yes, we will update the manual accordingly.

Thanks for the report!

Daniel

konarev
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Re: Problems running MIXTURE on Win7

#3 Post by konarev » 2011.11.10 16:45

Daniel,
thank you for the correct answer, indeed in the manual (html file)
the first three lines were missing, I have added them.
Although, mixture.txt (in Atsas/Doc/Mixture) and test2.cmd (in Atsas/Doc/Mixture/Example2) files do contain these lines.
The thing is, that one needs these lines, if one runs Mixture alone, but
you don't need them if you call Mixture from Primus (QuickWin version).
(this difference is also described in Atsas/Doc/Mixture/tutorial.txt )

Mikhail,
if you assume that you have only dumb-bells of different size/shape,
then you can use GNOM with Job=2, where you need to calculate
and provide the form factor file with the special format (see GNOM manual),
but if both single spheres and dumb-bells may be present, then you can
try to use Mixture with two separate phases (components).

Cheers,
Peter

real_rudi
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Location: ORNL/SNS

#4 Post by real_rudi » 2011.11.10 17:28

Daniel,

thank you for prompt reply! I noticed the error message at the end, but when I removed or changed the first 2 lines, the problem was the same.

I tried to upload .cmd file but Win7 did not allow me to do that. Didn't think about Copy & Paste though :)

When I added those lines to .cmd file, the program started to work.

Thank you!

Peter,

thanks for advice! I am not sure if we have some leftovers from single np in solution, so I wanted to try both programs.

Great forum.
Thanks again,
Mikhail

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