Bug in aqua integration

GoogleCodeExporter commented 9 years ago

What steps will reproduce the problem?
1. http://nmr.cmbi.ru.nl/NRG-CING//data/ds/1dsv/1dsv_2009-09-17_16-18-02.log

Original issue reported on code.google.com by jurge...@gmail.com on 17 Sep 2009 at 2:25

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 23 Sep 2009 at 12:06

Added labels: Priority-High

GoogleCodeExporter commented 9 years ago

original upper bounds:
 71  CYSZ N       68 LYS+ O      3.00
 71  CYSZ HN      68 LYS+ O      2.00
lower bounds:
  71 CYSZ N      68 LYS+ O       2.70
  71 CYSZ HN     68 LYS+ O       1.80

Original comment by jurge...@gmail.com on 23 Sep 2009 at 2:47

Changed state: Started

GoogleCodeExporter commented 9 years ago

The bug was for representing the lower bound 2.7 which apparently was not a 
float:
DEBUG: result: NOEUPLO CHAIN A   LYS    68 O     CHAIN A   CYS    71 N       
999.900     2.700
DEBUG: result: NOEUPLO CHAIN A   LYS    68 O     CHAIN A   CYS    71 H       
999.900     1.800
Now aqua merges this nicely:
* Bound values differ in identical restraints (keeping the tightest bounds):
 *   restraint # 181: _A (15) LYS 68 O - _A (18) CYS 71 N : 2.700000 999.900024 0.000000
 *   restraint # 161: _A (15) LYS 68 O - _A (18) CYS 71 N : 1.800000 3.000000 0.000000

I failed to reproduce the cause of issue 185 so keeping a debug statement in.

Fixed in r634.

Original comment by jurge...@gmail.com on 23 Sep 2009 at 3:02

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 23 Sep 2009 at 3:02

Changed state: Fixed

jakesylvestre / cing

Bug in aqua integration #185