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.
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Received on Thu Mar 27 2014 - 14:30:02 PDT
