The bug does indeed exist for pbsa as well.
Apparently the writing statements are casting the integers as sngl()
before writing them.
I didn't think about users needing files with that many voxels since I
originally wrote this for visualization in VMD, etc... I will work on
getting it patched in the near future.
Thanks for catching the bug!
> Interesting, the fix should be pretty simple. Its most likely just a
> formatting issue. PBSA is using dx format as well, so I'll have to check
> and see if the same thing happens.
>> I've encountered another "bug" in rism3d output:
>>
>> For very large dx files (mine has 100 million grid points) the number of
>> data items can cause an overflow and return as ***'s.
>>
>> Example:
>> object 1 class gridpositions counts 486 576 480
>> origin -66.44735415 -107.07942550 -68.65183222
>> delta 0.50000000 0 0
>> delta 0 0.50000000 0
>> delta 0 0 0.50000000
>> object 2 class gridconnections counts 486 576 480
>> object 3 class array type double rank 0 items ******** data follows
>>
>> Most programs (like VMD) seem to ignore this information, but I've been
>> using the GridData python module and it has trouble. This is kind of the
>> same situation as the class --> call typo that caused me trouble
>> earlier.
>>
>> Obviously a quick word count command and some basic arithmetic solves
>> the
>> problem, but it'd be nice not to have to do this each time. A quick bug
>> fix
>> before the next release?
>>
>> Thanks,
>> Brian
>>
>> --
>> ================================ Current Address =======================
>> Brian Radak : BioMaPS
>> Institute for Quantitative Biology
>> PhD candidate - York Research Group : Rutgers, The State
>> University of New Jersey
>> University of Minnesota - Twin Cities : Center for
>> Integrative
>> Proteomics Room 308
>> Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
>> Department of Chemistry : Piscataway, NJ
>> 08854-8066
>> radak004.umn.edu :
>> radakb.biomaps.rutgers.edu
>> ====================================================================
>> Sorry for the multiple e-mail addresses, just use the institute
>> appropriate
>> address.
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 28 2014 - 00:00:03 PDT
