"ERROR: Could not determine number of fragments."

[Weihao]

Hi there,

i just downloaded the cellulose-builder_Apr_2012.tar.gz from your
website and was trying to run it using the commands listed on the
website.
All the three methods i tried returned to the message: "ERROR: Could
not determine number of fragments. ..."
Should i provide some structure, or some more parameters, or turn on
some options?
Thanks!

Weihao

[Thiago Gomes]

Hello Weihao,

Thank you for reporting this bug.

You probably have done nothing wrong. 

It happens that depending on which operational system you are running,

the code might need some tiny adjusts. I have written a test code that will exit at some point

(it will not give you the final cellulose crystal) but will write some log files.

Could you please run the code I am sending attached on your computer, for instance (leave file input.inp as it is)

./cellulose-builder  3  4  5

and send me back this four following files: frag.log, nfrag.pl, vmdquit, crystal.xyz ?

By inspecting those files I could figure out what's the problem about.

I will be looking forward for your answer. Thank you very much,

Thiago.

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[Thiago Gomes]

Hello Weihao,

I think I have managed to fix the bug.

Could you please try to run this new version I am sending attached, with the same command line as before?

./cellulose-builder  3  4  5

I have implemented the correction only for allomorph I-beta. If it works, please let me know,

I will then implement corrections for the remainder allomorphs and make the new version available on the website.

Could you please inform us what Linux distribution do you use ? Is it a Fedora, Red Hat or is it another distribution ?

Thanks in advance,

Thiago.

2012/5/8 Weihao Ge <whg...@gmail.com>

Hello Thiago,

attached are the files. Thank you for your help!

Weihao

[Thiago Gomes]

Hello Weihao,

I have updated the cellulose-builder download files at the website. http://code.google.com/p/cellulose-builder/

Thank you very much!

Thiago.

2012/5/9 Weihao Ge <whg...@gmail.com>

Hello Thiago,

Yes, it works now!
Thanks for your help.
The Linux distribution is Red Hat.