Closed GoogleCodeExporter closed 9 years ago
================================================================================ ====================== | CING: Common Interface for NMR structure Generation version 0.95 (r917) AW,JFD,GWV 2004-2010 | ================================================================================ ====================== User: jd on: nmr.cmbi.umcn.nl (darwin/32bit/8cores/2.6.5) at: (65439) Mon Jan 31 14:07:34 2011 DEBUG: Starting doStoreCING2db using: DEBUG: entry_code: 2v93 DEBUG: archive_id: ARCHIVE_NRG DEBUG: user_name: pdbj DEBUG: db_name: pdbmlplus DEBUG: schema: nrgcing DEBUG: doReadProject: True Connection cgenericSql: localhost pdbmlplus nrgcing pdbj DEBUG: Residue._nameResidue: residue "MXT" not defined in database by convention [INTERNAL_0]. Adding non-standard one now. ==> Calculating rmsd's (ranges: A.5-370,B.500,C.600, models: 0-49) ----------- Molecule: 2v93 ----------- chains: 3 [<Chain A>, <Chain B>, <Chain C>] residues: 372 atoms: 6695 models: 50 resonances: 0 per atom; sources [] assignments: 0 (0 stereo) -------------------------------------- ==> Saved <Molecule "2v93" (C:3,R:372,A:6695,M:50)> to "2v93.cing/Data/Molecules/2v93" ==> Restoring <Project 2v93> ... ==> Calculating rmsd's (ranges: A.5-370,B.500,C.600, models: 0-49) ----------- Molecule: 2v93 ----------- chains: 3 [<Chain A>, <Chain B>, <Chain C>] residues: 372 atoms: 6695 models: 50 resonances: 0 per atom; sources [] assignments: 0 (0 stereo) -------------------------------------- ==> Restoring Wattos results WARNING: Failed to find wattos completeness check result file: 2v93.cing/2v93/Wattos/wattos_completeness_chk.str ==> Restoring whatif results DEBUG: Whatif._processCheckdb: mapping entity "0 ; A ; 500 ; MXT5 ; _" descriptor, tuple ('IUPAC', 'A', 500, None) DEBUG: Whatif._processCheckdb: mapping entity "0 ; A ; 600 ; MXT6 ; _" descriptor, tuple ('IUPAC', 'A', 600, None) DEBUG: Whatif._processCheckdb: mapping entity "0 ; A ; 39 ; HIS ; _ ; HD1 ; _" descriptor, tuple ('IUPAC', 'A', 39, 'HD1') DEBUG: Whatif._processCheckdb: mapping entity "0 ; A ; 64 ; HIS ; _ ; HD1 ; _" descriptor, tuple ('IUPAC', 'A', 64, 'HD1') DEBUG: Whatif._processCheckdb: mapping entity "0 ; A ; 203 ; HIS ; _ ; HD1 ; _" descriptor, tuple ('IUPAC', 'A', 203, 'HD1') ==> Restoring DSSP results ==> Restoring procheck results WARNING: Failed to find 2v93.cing/2v93/Procheck/postscriptFiles.lis in getPostscriptFileNames ==> Restoring shiftx results ==> Calculating Q-factors for chemical shift ==> Analyzing restraints ==> Calculating rmsd's (ranges: A.5-370,B.500,C.600, models: 0-49) ==> Found assigned/overall/fraction for spins: 13C 0/1878/0.00 15N 0/473/0.00 1H 0/2476/0.00 ==> Only spins with fraction >= 0.85 will be flagged when missing: {'13C': False, '1H': False, '15N': False} ==> Criticizing project ==> Generating Macros ------------------------------------------------------- ==> Saving <Project 2v93> ==> Saved <Molecule "2v93" (C:3,R:372,A:6695,M:50)> to "2v93.cing/Data/Molecules/2v93" ==> Saved talos+ results to "2v93.cing/2v93/talosPlus/talosPlus.sml" ==> Saved queeny results to "2v93.cing/2v93/Queeny/queeny.sml" Finished restoring project <Project 2v93> DEBUG: Removed original entries numbering: 1 CING started at : Mon Jan 31 14:07:30 2011 CING stopped at : Mon Jan 31 14:09:32 2011 CING took : 121.781 s Traceback (most recent call last): File "/Users/jd/workspace35/cingStable/python/cing/NRG/storeCING2db.py", line 643, in <module> status = doStoreCING2db(*sys.argv[1:]) File "/Users/jd/workspace35/cingStable/python/cing/NRG/storeCING2db.py", line 549, in doStoreCING2db a_wi_mischk = atom.getDeepAvgByKeys(WHATIF_STR, MISCHK_STR, VALUE_LIST_STR) File "/Users/jd/workspace35/cingStable/python/cing/Libs/NTutils.py", line 1750, in getDeepAvgByKeys r = result.average() File "/Users/jd/workspace35/cingStable/python/cing/Libs/NTutils.py", line 503, in average self.av, self.sd, self.n = NTaverage(self, byItem) File "/Users/jd/workspace35/cingStable/python/cing/Libs/NTutils.py", line 2698, in NTaverage if not isNaN(val): File "/Users/jd/workspace35/cingStable/python/cing/Libs/fpconst.py", line 106, in isNaN return (_exponent(value)==0x7ff and not _zero_mantissa(value)) File "/Users/jd/workspace35/cingStable/python/cing/Libs/fpconst.py", line 80, in _exponent bb = _double_as_bytes(dval) File "/Users/jd/workspace35/cingStable/python/cing/Libs/fpconst.py", line 58, in _double_as_bytes tmp = list(struct.unpack('8B',struct.pack('d', dval))) struct.error: required argument is not a float
Original issue reported on code.google.com by jurge...@gmail.com on 31 Jan 2011 at 1:11
jurge...@gmail.com
fixed in r918.
Original comment by jurge...@gmail.com on 31 Jan 2011 at 1:23
Original comment by jurge...@gmail.com on 31 Jan 2011 at 1:27
Original issue reported on code.google.com by
jurge...@gmail.com
on 31 Jan 2011 at 1:11