Hi,
I think we have to make the assumption that atoms are numbered
consecutively in the file. It's impossible otherwise. Now that the
tests pass, it would be good to make sure that things are properly
loaded. For example you could add to the test_read_xyz_internal1 and
test_read_xyz_internal2 tests code for checking the atomic positions.
It would be also good to test if bond vectors can also be correctly
extracted. For example see the code in test_read_pdb_internal1().
Once the atomic positions and bond vectors can be correctly extracted,
then the XYZ file reading should be complete. That includes multiple
atomic positions verses and averaged position, and multiple vectors,
when there are more than one model loaded. It's very close though.
Regards,
Edward
On 24 June 2011 12:02, Han Sun <hasu@xxxxxxxxxxxxxxxxx> wrote:
Hi Edward,
now the system test passed for loading a desired model or all
models of a
molecule. And it also works for loading a specific atom and all
atoms. But
it won't work for loading all protons or carbons since there is no
atom
name. And the only specific one is the atom number in xyz file.
Best,
Han
On Jun 24, 2011, at 11:09 AM, Edward d'Auvergne wrote:
Debugging the user function load_spins() in generic_fns/structure/
main.py
for a proper residue check as suggest in:
https://mail.gna.org/public/relax-devel/2011-06/msg00231.html.
Re: r13211 - /branches/xyz/generic_fns/structure/main.py