[Wien] StructGen

[Dan Maftei]

Dear Dr. Chaplygin,

Sneaking into the w2web root directory I've found the following about 
the "unknown reason":
- The template is created by copying the "case.struct" file from 
$WIENROOT/SRC_templates into the working directory,
  script structask.pl from htdocs/util, line 24 (in the wien2k_08 package):
  $umps = qx( cd $DIR;cp $WIENROOT/SRC_templates/case.struct $CASE.struct);
- StructGen may fail to create the TiC.struct file due to a missing 
$WIENROOT/SRC_templates directory (or a missing case.struct file in that 
directory) or an erroneous initialization  of  the environment variable 
WIENROOT (check if WIENROOT is exported properly, i.e. via .bashrc or 
other shell initialization file, BEFORE launching w2web)

To avoid all the above one may replace the corresponding line in the 
perl script (structask.pl) with the folowing:
 $umps = qx( cd $DIR;cp $WIENROOT/SRC_templates/case.struct $CASE.struct 
|| touch $CASE.struct );
(notice the double-pipe OR || operator which creates the empty file if 
the file copy operation fails).

Best regards,
Dan Maftei.

Dr. Igor Chaplygin wrote:
> Dear Dr. Maftei,
>
> I followed your advise ("create an empty file  ... by issuing a command "touch 
> TiC.struct") and surprisingly it did help. Thank you very much! 
>
> What is known about the "unknown reason"?
>
> Best regards.
> Igor Chaplygin 
>
> On Wednesday 02 July 2008 11:30, Dan Maftei wrote:
>   
>> Dear Dr. Chaplygin,
>>
>> For an unknown reason, in some cases w2web StructGen(TM) doesn't
>> generate a template structure as requested. I haven't notice that so far.
>>
>> As a workaround, you may create an empty file in your working directory
>> (namely TiC) by issuing a command "touch TiC.struct" (either in terminal
>> or in the w2web provided "command line"). You'll end up with an empty
>> structure which can be edited further using StructGen (use "edit  STRUCT
>> file").
>>
>> Regards,
>> Dan Maftei.
>>
>> Dr. Igor Chaplygin wrote:
>>     
>>> Dear Wien2k users,
>>>
>>> I am just starting using Wien2k and have immediately after installation
>>> of the program encountered a problem. Namely StructGen does not work.
>>> After execution of the corresponding w2web menu item a message:
>>>
>>> "StructGenTM
>>> You do not have a TiC.struct file yet.
>>>
>>> You can create it using STRUCTGEN. Please specify the number of
>>> independent atoms of your initial structure!"
>>>
>>> appears. After pressing "Generate template" nothing happens. No error
>>> message appears as well. I would appreciate any hint.
>>>
>>> Best regards
>>> Igor
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>       
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>   

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080702/e15a8c4b/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dan_maftei.vcf
Type: text/x-vcard
Size: 368 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080702/e15a8c4b/dan_maftei.bin