Oxygen ends up twice in RDB for 2lfh VAL68.

[GoogleCodeExporter]

As per email from Wim.

pdbmlplus=# SELECT * FROM nrgcing.cingatom WHERE residue_id = 830925;
 atom_id  | residue_id | chain_id | entry_id | name | spin_type | sel_1 | sel_2 | sel_3 | sel_4 | sel_5 | wi_ba2chk | wi_bh2chk | wi_c
hichk | wi_dunchk | wi_hndchk | wi_mischk | wi_mo2chk | wi_pl2chk | wi_wgtchk | 
cs | cs_err | cs_ssa | rog 
----------+------------+----------+----------+------+-----------+-------+-------
+-------+-------+-------+-----------+-----------+-----
------+-----------+-----------+-----------+-----------+-----------+-----------+-
---+--------+--------+-----
 15396066 |     830925 |    14077 |     9055 | O    | 16O       |       |       |       |       |       |           |           |     
      |           |           |           |           |           |           |    |        |        |   0
 15396065 |     830925 |    14077 |     9055 | OXT  | 16O       |       |       |       |       |       |           |           |     
      |           |           |           |           |           |           |    |        |        |   0
 15396064 |     830925 |    14077 |     9055 | O    | 16O       |       |       |       |       |       |           |           |     
      |           |           |           |           |           |           |    |        |        |   0

Original issue reported on code.google.com by jurge...@gmail.com on 6 Sep 2011 at 2:13

[GoogleCodeExporter]

Ok, I see the atom is in twice but can't reproduce it in development. Perhaps 
this was a fault at r1060.
I've added checking code in r1072 so this will be flagged next time it happens.

jd:duvel/~/ psql pdbmlplus pdbj
psql (8.4.2)
Type "help" for help.

pdbmlplus=# SELECT e.name, c.name, r.number, a.name 
pdbmlplus-# FROM 
pdbmlplus-# nrgcing.cingentry    e,
pdbmlplus-# nrgcing.cingchain    c,
pdbmlplus-# nrgcing.cingresidue  r,
pdbmlplus-# nrgcing.cingatom     a
pdbmlplus-# where
pdbmlplus-# e.entry_id = c.entry_id AND
pdbmlplus-# c.chain_id = r.chain_id AND
pdbmlplus-# r.residue_id = a.residue_id AND
pdbmlplus-# e.name = '2lfh' AND
pdbmlplus-# c.name = 'A' AND
pdbmlplus-# r.number = 68 AND
pdbmlplus-# a.name like 'O%'
pdbmlplus-# ;
 name | name | number | name 
------+------+--------+------
 2lfh | A    |     68 | OXT
 2lfh | A    |     68 | O
(2 rows)

Original comment by jurge...@gmail.com on 6 Sep 2011 at 5:04

• Changed state: Fixed