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jakesylvestre / cing

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CING failed to write dihedral angle restraints to Aqua #195

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
1. Use 2rop from NRG-CING.

What is the expected output? What do you see instead?
==> Running procheck_nmr
Writing to: 2rop.cing/Export/Aqua/2rop.noe
Writing to: 2rop.cing/Export/Aqua/2rop.tor
CING started at : Wed Oct 21 01:26:40 2009
CING stopped at : Wed Oct 21 01:30:56 2009
CING took       : 256.194 s

Traceback (most recent call last):
  File "/Users/jd/workspace34/cingStable/python/cing/Scripts/validateEntry.py", line 266, in <module>
    status = main(*sys.argv[1:])
  File "/Users/jd/workspace34/cingStable/python/cing/Scripts/validateEntry.py", line 195, in main
    if project.validate(htmlOnly = htmlOnly, doProcheck = doProcheck, doWhatif = doWhatif):
  File "/Users/jd/workspace34/cingStable/python/cing/PluginCode/validate.py", line 124, in validate
    project.runProcheck(ranges=ranges, parseOnly=parseOnly)
  File "/Users/jd/workspace34/cingStable/python/cing/PluginCode/procheck.py", line 664, in runProcheck
    if not pcheck.run(ranges=ranges,createPlots=createPlots, runAqua=runAqua):
  File "/Users/jd/workspace34/cingStable/python/cing/PluginCode/procheck.py", line 416, in run
    if self.project.export2aqua():
  File "/Users/jd/workspace34/cingStable/python/cing/PluginCode/aqua.py", line 146, in export2aqua
    dr.upper)
TypeError: float argument required

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Original issue reported on code.google.com by jurge...@gmail.com on 22 Oct 2009 at 9:34

GoogleCodeExporter commented 9 years ago 
Well for this entry the data came from Amber like restraint one:
# 20 VAL PHI:  (19 VAL C)-(20 VAL N)-(20 VAL CA)-(20 VAL C) -140.0 -100.0
 &rst     iat =   266,   268,   270,   282,
      r1 = -170.0, r2 = -140.0, r3 = -100.0, r4 = -70.0,
    rk2 =  32.0, rk3 =  32.0,                             &end

Amber dihedral restraints are known to have problems in the Wattos importer:
http://code.google.com/p/nmrrestrntsgrid/issues/detail?id=25

Fix here by accepting bad data in.

Original comment by jurge...@gmail.com on 22 Oct 2009 at 9:40

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 22 Oct 2009 at 1:57