google-code-export / nmrrestrntsgrid

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Failed to process HB3's #233

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
Strangely the FC fails to convert the distance restraint HB3's of some residues 
but not others.

Chris and I tried to add settings:
'2kac': {

  'authors': ['Jurgen Doreleijers'],

  'comment': """
First tries.
              """,
  'linkResonances': {
   'keywds': {
     'namingSystemName': "DIANA",
#     'useIupacMatching': 2,
      },
    },
  },

but they are not applied although debug's showed they are taken in.

The log from Chris is on grunt at:
$dir_link/2kac/linkNmrStarData.log
I've done this on my own machine.

Perhaps the settings aren't taken because there's a 100% match with pdb_remed 
which gets applied.

  Selecting naming system PDB_REMED.
  Molecule set to type protein from sequence file information.
Created molecule Protein_L (molType protein, 64 chemComps)
Created chain 'A', start seqCode 1, end seqCode 64, molecule 'Protein_L'...

##############################################
# FormatConverter: executing readCoordinates #
##############################################

  Selecting naming system PDB_REMED.
  Auto selecting naming system for coordinates...
  Selected naming system PDB_REMED has 100% match with atom names.
   Mapping coordinate atoms...

I don't get it. Could you take a look please?

Original issue reported on code.google.com by jurge...@gmail.com on 10 Nov 2009 at 12:03

GoogleCodeExporter commented 9 years ago
Old issue which looks like Wim fixed. Thanks!

Original comment by jurge...@gmail.com on 22 Sep 2010 at 6:52