The issue here is that the molecule name cannot contain the '#' character,
however this is not caught. The '#' character has a special meaning as the
molecule name is used directly for the spin ID strings. From the 'Spin ID
string' section of
http://www.nmr-relax.com/manual/Molecule_residue_and_spin_containers.html:
> Spins are often identified in relax using their ID strings. The spin ID
> strings follow the basic construct found in a number of other NMR software
> such as MOLMOL. The identification string is composed of three components:
> * The molecule ID token beginning with the “#” character,
> * The residue ID token beginning with the “:” character,
> * The atom or spin system ID token beginning with the “@” character.
> Each token can be composed of multiple elements - one per spin - separated by
> the “,” character and each individual element can either be a number (which
> must be an integer, in string format), a name, or a range of numbers
> separated by the “-” character. Negative numbers are supported. The full ID
> string specification is “#<mol_name> :<res_id>[, <res_id>[, <res_id>, ...]]
> @<atom_id>[, <atom_id>[, <atom_id>, ...]]”, where the token elements are
> “<mol_name>”, the name of the molecule, “<res_id>”, the residue identifier
> which can be a number, name, or range of numbers, “<atom_id>”, the atom or
> spin system identifier which can be a number, name, or range of numbers.
> If one of the tokens is left out then all elements will be assumed to match.
> For example if the string does not contain the “#” character then all
> molecules will match the string. If only the molecule ID component is
> specified, then all spins of the molecule will match.
> Regular expression can, in some instances, be used to select spins. For
> example the string “@H*” will select the protons `H', `H2' and `H98'.
This means that we need to check the molecule name for invalid '#' characters
before loading the PDB file, and raise an appropriate RelaxError message
explaining the issue. I can create a system test for catching that.
This probably also means that we should validate residue names too to avoid
':', as well as atom names to avoid '@'.
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** [tickets:#12] Error message upon loading PDB file - NEW**
**Status:** open
**Created:** Fri Mar 08, 2019 02:59 PM UTC by Stefano Ciurli
**Last Updated:** Wed Mar 13, 2019 08:43 AM UTC
**Owner:** Edward d'Auvergne
**Attachments:**
-
[NewRelaxBug.jpg](https://sourceforge.net/p/nmr-relax/tickets/12/attachment/NewRelaxBug.jpg)
(90.9 kB; image/jpeg)
Hello, it seems that the problem of loading the spins from a PDB file has not
been fully resolved. Please help.
SC
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