Discussion group for the ARIA software

["Vladimir Britikov" <vvbritikov AT gmail.com>]

Hello Dear All!

I need to calculate the structure of the new cytochrome c.
For Aria calculation I import the data from СcpNmr project.
In СcpNmr project the heme group was successfully added to the system.
After Aria execution I have process termination after an error:
____________________________________________________________________________________
 File "/home/britikov/aria2.3/aria2.py", line 903, in <module>
    verbose_level, use_condor=condor)
  File "/home/britikov/aria2.3/aria2.py", line 811, in run_aria
    project.load_and_preprocess_data()
  File "/home/britikov/aria2.3/src/py/aria/Project.py", line 1468, in
load_and_preprocess_data
    self.read_data()
  File "/home/britikov/aria2.3/src/py/aria/Project.py", line 1198, in
read_data
    self.read_ccpn_data()
  File "/home/britikov/aria2.3/src/py/aria/Project.py", line 728, in
read_ccpn_data
    self.molecule = ccpnImport.makeAriaMolecule(ccpChains[0].molSystem,
ccpChains)
  File "/home/britikov/aria2.3/src/py/aria/importFromCcpn.py", line 468, in
makeAriaMolecule
    aria_chain = makeAriaChain(chain)
  File "/home/britikov/aria2.3/src/py/aria/importFromCcpn.py", line 495, in
makeAriaChain
    aria_residue = makeAriaResidue(residue)
  File "/home/britikov/aria2.3/src/py/aria/importFromCcpn.py", line 532, in
makeAriaResidue
    aria_atom = makeAriaAtom(atom, idNum)
  File "/home/britikov/aria2.3/src/py/aria/importFromCcpn.py", line 560, in
makeAriaAtom
    aria_settings['type'] = elementSymbol
  File "/home/britikov/aria2.3/src/py/aria/Settings.py", line 699, in
__setitem__
    entity_type, err_msg))
  File "/home/britikov/aria2.3/src/py/aria/ariabase.py", line 211, in error
    raise exception, msg
aria.Settings.EntityValueError: USER ERROR <aria.Atom.AtomSettings> File "/
home/britikov/aria2.3/src/py/aria/importFromCcpn.py", line 560 in makeAriaAtom
AtomSettings: Value "Fe" for entity "type" (ChoiceEntity) is invalid.
ChoiceEntity: given choice (Fe) unknown. Valid choices are: ('H', 'O', 'C',
'N', 'S', 'P', 'ZN', 'Zn', 'UNKNOWN')
____________________________________________________________________________________

Aria/CNS calculations without a heme group in the same systeme work without
errors.

How can the situation be corrected? How to add heme residue (with Fe atom) to
Aria inviroment?
Is it possible to export cofactors group (heme) from the CcpNmr project or
should it be done by another way?
This is important because without a heme the calculations convergate to  the
"bad" structures.

thanks in advance,
Vladimir