[gmx-developers] Re: readxtc() -> SWIG -> Python
kaihsu at biop.ox.ac.uk
Tue Oct 21 18:01:42 CEST 2003
Oh, I found in gmx/src/gmxlib/ a file called xtcio.c with
functions such as
int read_first_xtc(int fp,int *natoms,int *step,real *time,
matrix box,rvec **x,real *prec,bool *bOK)
int read_next_xtc(int fp,
int natoms,int *step,real *time,
matrix box,rvec *x,real *prec,bool *bOK)
and there is a header file gmx/include/xtcio.h
I think this is the one I should wrap.
Kaihsu Tai, 2003-10-21 15:22:45+0100:
> Thanks for the tarball; it was very useful. At the moment,
> we are looking into using the Simplified Wrapper and
> Interface Generator (SWIG; "http://www.swig.org/") to wrap
> it for Python -- the path of least-resistance it seems.
> However, I could not find the 'readxtc.c' file (mentioned in
> the README) or the 'readxtc()' function anywhere -- not even
> in the Gromacs CVS repository. Am I missing something?
> Erik Lindahl, 2003-10-17 10:53:55-0700:
> > Here's a tarball with both the file format specifications and the
> > low-level routines to read portable data. It should be pretty
> > straightforward to write a python parser around it.
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