[ccp4bb]: MR bump = crash

[Kendall Nettles]

Title: MR bump = crash

I encountered a crash when using MR Bump. As a test, I re-ran a job that had worked successfully, and had the same crash. Any suggestions?

--
Kendall W. Nettles, PhD
Assistant Professor
Department of Biochemistry
The Scripps Research Institute
5353 Parkside Dr. 
Jupiter Fl 33458

office 561-799-8851
fax 561-799-8957
cell 561-306-7566



Search log message: Number of valid PDB matches found in searches = 270

***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: python -u /sw/share/xtal/ccp4-6.0/bin/mrbump HKLIN /shyamala_CD/un-liganded/P43212_noligand.mtz SEQIN /shyamala_CD/un-liganded/hER.txt HKLOUT /shyamala_CD/un-liganded/P43212_noligand_mrbump_soln1.mtz XYZOUT /shyamala_CD/un-liganded/P43212_noligand_mrbump_soln1.pdb
has failed with error message
Traceback (most recent call last):
  File "/sw/share/xtal/ccp4-6.0/bin/mrbump", line 53, in ?
    master.fast_search_MR(init)
  File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/initialisation/MRBUMP_master.py", line 133, in fast_search_MR
    ps.alignment(mstat.chain_list.keys(), target_info, init, mstat)
  File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/structures/Matches.py", line 922, in alignment
    align.score(list, mstat, mstat.all_raw_file, mstat.all_align_file, 'clustalw')
  File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/seq_align/Align_score.py", line 63, in score
    s.write_align_files(list, mstat)
  File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/seq_align/seperate.py", line 89, in write_align_files
    outfile=open(mstat.chain_list[chain].alignment.in_fasta_file, 'w')
KeyError: '2ewp_B'
***************************************************************************


#CCP4I TERMINATION STATUS 0 "Traceback (most recent call last):   File "/sw/share/xtal/ccp4-6.0/bin/mrbump", line 53, in ?     master.fast_search_MR(init)   File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/initialisation/MRBUMP_master.py", line 133, in fast_search_MR     ps.alignment(mstat.chain_list.keys(), target_info, init, mstat)   File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/structures/Matches.py", line 922, in alignment     align.score(list, mstat, mstat.all_raw_file, mstat.all_align_file, 'clustalw')   File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/seq_align/Align_score.py", line 63, in score     s.write_align_files(list, mstat)   File "/sw/share/xtal/ccp4-6.0/src/mrbump/include/seq_align/seperate.py", line 89, in write_align_files     outfile=open(mstat.chain_list[chain].alignment.in_fasta_file, 'w') KeyError: '2ewp_B'"
#CCP4I TERMINATION TIME 28 Jul 2006  14:03:50
#CCP4I MESSAGE Task failed