[Cod-bugs] I found some errors in CIFs

Matthew Rowles rowlesmr at gmail.com
Sat Aug 13 12:55:50 EEST 2022


Hi COD people

I was playing around with some ideas this week, and when parsing all the
CIFs, I got the following errors from my program. They will all relate to
errors in how the values of atom coordinates, atomic displacement
parameters, or cell parameters are given.
I've looked at most of them, and they're fairly obvious in their error. In
all cases, this is just the first parsing error encountered; in most files
there are more than one.

What is the best way to go about fixing them?

Regards

Matthew

file msg
cif\7026981.cif could not convert string to float: '6.5*'
cif\2003944.cif could not convert string to float: 'O'
cif\2002897.cif could not convert string to float: '-'
cif\7027704.cif could not convert string to float: '0..049'
cif\7217107.cif could not convert string to float: '-'
cif\1516392.cif could not convert string to float: '0..0498'
cif\2001164.cif could not convert string to float: '.093.'
cif\2010104.cif could not convert string to float: '.07.9'
cif\4115528.cif could not convert string to float: '0..076'
cif\2001895.cif could not convert string to float: '.0.828'
cif\2003945.cif could not convert string to float: 'O'
cif\2007662.cif could not convert string to float: '0.0634*'
cif\2000499.cif could not convert string to float: '.0479{6)'
cif\4065647.cif could not convert string to float: '0.11152)'
cif\4321917.cif could not convert string to float: '0.0)'
cif\4112884.cif could not convert string to float: '0..0460'
cif\2101447.cif could not convert string to float: '..114'
cif\7012794.cif could not convert string to float: '.0.053'
cif\4321125.cif could not convert string to float: ':0.0321'
cif\7026982.cif could not convert string to float: '6*'
cif\2006442.cif could not convert string to float: '0..0770'
cif\2010442.cif could not convert string to float: '0.08*'
cif\7009740.cif could not convert string to float: '0..0307'
cif\2003869.cif could not convert string to float: '.0458^a^'
cif\2003381.cif could not convert string to float: '6*'
cif\7051472.cif could not convert string to float: '0..066'
cif\2101014.cif could not convert string to float: '.o39'
cif\2003699.cif could not convert string to float: '4.0*'
cif\2206732.cif could not convert string to float: '0.029m6'
cif\2001302.cif could not convert string to float: '0.047*'
cif\2006197.cif could not convert string to float: '0..076'
cif\4085045.cif could not convert string to float: '0..059'
cif\2007409.cif could not convert string to float: '0..0535'
cif\2009533.cif could not convert string to float: '/'
cif\2007301.cif could not convert string to float: ''
cif\4320747.cif could not convert string to float: 'H'
cif\4320905.cif could not convert string to float: '0..0629'
cif\2007048.cif could not convert string to float: '0.0393*'
cif\4322860.cif could not convert string to float: '0..055'
cif\2003192.cif could not convert string to float: '0.08*'
cif\4322021.cif could not convert string to float: '0..073'
cif\2006384.cif could not convert string to float: '0..131'
cif\4315383.cif could not convert string to float: '0.0.99'
cif\4300081.cif could not convert string to float: '0.l09'
cif\7027965.cif could not convert string to float: '0..037'
cif\4061854.cif could not convert string to float: '0._61'
cif\4300051.cif could not convert string to float: '0..0565'
cif\2005964.cif could not convert string to float: '4.4*'
cif\2009883.cif could not convert string to float: '.046.5'
cif\2007654.cif could not convert string to float: '0.0494*'
cif\4323741.cif could not convert string to float: '0..0283'
cif\4322390.cif could not convert string to float: '0..115'
cif\7111128.cif could not convert string to float: '0..091'
cif\2005961.cif could not convert string to float: "C1'"
cif\4333084.cif could not convert string to float: '0.09817)'
cif\2009384.cif could not convert string to float: 'H91'
cif\4320033.cif could not convert string to float: '..0794'
cif\7027705.cif could not convert string to float: '0..056'
cif\2002898.cif could not convert string to float: '-'
cif\4322414.cif could not convert string to float: '0..0266'
cif\3500007.cif could not convert string to float: '0.O1D'
cif\2007253.cif could not convert string to float: '0..0684'
cif\2005907.cif could not convert string to float: '0.0962*'
cif\4115907.cif could not convert string to float: '0..0486'
cif\4322396.cif could not convert string to float: '0..042'
cif\7009739.cif could not convert string to float: '0..0477'
cif\2101312.cif could not convert string to float: '6.0*'
cif\7702612.cif could not convert string to float: '16*'

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