[gmx-developers] routines for writing an index file
lindahl at stanford.edu
Wed Jun 12 21:20:28 CEST 2002
Valentin Gogonea wrote:
> Thanks to Erik and Gerrit for the answers.
> Can somebody can give my a list of the routines/functions that must be
> called to write an index file. I know that is trivial to do the
> printing but I try to use as much as possible routines which are already
> there in gromacs.
The basic structure for representing collections of atoms in gromacs is
a block. One of Gerrit's slides shows this I think, and the block
structure is defined in include/types/blocks.h.
In your case you can neglect the 'multinr' stuff - it is only used for
splitting blocks over processors.
There is a routine called pr_block in include/txtdump.h that you can use
to print an entire block of atoms - can be handy for trial and error :-)
Once you have a block with your atoms it is trivial to write it to an
index file - just call write_index() defined in include/index.h.
The nice thing about using blocks is that it is trivial to read your
index file back into a block - for some reason those routines are
defined in include/rdgroup.h ('read groups'), though...
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