Wattos fails to respond well to model numbers starting away from 1 in mmCIF

[GoogleCodeExporter]

What steps will reproduce the problem?
1. Read 2ezs for NRG-CING.

complete list potentially affected:
1crq 1crr 1ezc 1ezd 1kld 1l0r 1qch 1r4e 1sah 1saj 1vve 2axx 2ezq 2ezr 2ezs

What is the expected output? What do you see instead?

================================================================================
======================
| Wattos: Programs for Structural Biology & NMR        version 20101011 (r134) 
JFD,GWV,ELU 1999-2010 |
================================================================================
======================
User: jd on: stella.cmbi.umcn.nl (MacOSX/x86_64/2cores/1.6.0_22) at: (20730) 
Thu Nov 11 15:06:57 2010

DEBUG: Wattos in interactive mode
DEBUG: Wattos in debugging mode
DEBUG: Executing: InitAll
Doing InitAll
DEBUG: Executing: SetProp
Doing SetProp with arguments: [interactiveSession, false]
Doing SetProp with arguments: [verbosity, 9]
Doing SetProp with arguments: [writeSessionOnExit, false]
Doing SetProp with arguments: [stopOnError, true]
DEBUG: getInputChar read: false
Doing ReadEntryMMCIF with arguments: 
[file:/Users/jd/wattosTestingPlatform/pdb/data/structures/divided/mmCIF/ez/2ezs.
cif.gz, false]
ERROR: The models need to be numbered starting at 1 but found:31
ERROR: entry.readmmCIFFormattedFile was unsuccessful. Failed to read nmrstar 
formatted file
ERROR: In getEntryId; Expected 1 and only 1 selected entry but found: 0
ERROR: In getAtomsInMasterModel; Failed to find just one selected entry.
ERROR: Failed to getAtomsInMasterModel
WARNING: Command could not be executed: ReadEntryMmCIF
WARNING: Parameter set for stopping on any error: stopOnError

Wattos started at: November 11, 2010 3:06:57 PM CET
Wattos stopped at: November 11, 2010 3:07:02 PM CET
Wattos took (#ms): 5005

Original issue reported on code.google.com by jurge...@gmail.com on 11 Nov 2010 at 2:15

[GoogleCodeExporter]

This is related to: 
http://code.google.com/p/nmrrestrntsgrid/issues/detail?id=168
Funny that 1his/1hit isn't in the above list anymore.

Original comment by jurge...@gmail.com on 12 Nov 2010 at 1:21

• Changed state: Started

[GoogleCodeExporter]

Three entries have a different issue reported elsewhere:
1l0r 1qch 1r4e

Asking PDB to renumber models. 

Below is the list of affected entries and the first model found in mmCIF file.

1crq 0
1crr 21
1ezc 18
1ezd 35
1kld 18
1sah 27
1saj 53
1vve 22
2axx 20
2ezq 11
2ezr 21
2ezs 31

Original comment by jurge...@gmail.com on 12 Nov 2010 at 1:29

[GoogleCodeExporter]

Back in 2009 RCSB also renumbered specific atoms in 1j6y and 2fce on my 
request. 
I guess this is a good thing to do although these entries might need a bit more 
work.

Original comment by jurge...@gmail.com on 12 Nov 2010 at 1:32

[GoogleCodeExporter]

I failed to realize that these are sets of related entries where the models are 
numbered consecutively between the entries. 

I will update Wattos to read these fine as long as they are consecutive.

RCSB will update the REMARKS records to document this feature better.

Then rerunning I think we'll have a few of these entries left to be fixed.

Original comment by jurge...@gmail.com on 17 Nov 2010 at 10:37

[GoogleCodeExporter]

Fixed in r142.

Original comment by jurge...@gmail.com on 17 Nov 2010 at 1:35

• Changed state: Fixed

[GoogleCodeExporter]

Let's keep this open until I can test with the updates.

Original comment by jurge...@gmail.com on 24 Nov 2010 at 7:09

• Changed state: Started