Mercurial > repos > pieterlukasse > prims_metabolomics2
changeset 20:f70b2c169e3a
fixed select column option
| author | linda.bakker@wur.nl <linda.bakker@wur.nl> |
|---|---|
| date | Fri, 01 May 2015 14:08:26 +0200 |
| parents | 1cfe2b57d7f4 |
| children | 43902da5d00e |
| files | GCMS/library_lookup.py GCMS/library_lookup.xml GCMS/match_library.py |
| diffstat | 3 files changed, 5 insertions(+), 5 deletions(-) [+] |
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--- a/GCMS/library_lookup.py Fri Apr 17 17:08:48 2015 +0200 +++ b/GCMS/library_lookup.py Fri May 01 14:08:26 2015 +0200 @@ -23,7 +23,7 @@ if ('columntype' not in header or 'columnphasetype' not in header or 'cas' not in header): - raise IOError('Missing columns in ', library_file) + raise IOError('Missing columns (create_lookup_table) in ', library_file) column_type_column = header.index("columntype") statphase_column = header.index("columnphasetype")
--- a/GCMS/library_lookup.xml Fri Apr 17 17:08:48 2015 +0200 +++ b/GCMS/library_lookup.xml Fri May 01 14:08:26 2015 +0200 @@ -61,7 +61,7 @@ <outputs> <data format="tabular" label="${tool.name} on" name="output" /> </outputs> -<code file="../match_library.py" /> +<code file="match_library.py" /> <help> Performs a lookup of the RI values by matching CAS numbers from the given NIST identifications file to a library. If a direct match is NOT found for the preferred column name, a regression can be done to find
--- a/GCMS/match_library.py Fri Apr 17 17:08:48 2015 +0200 +++ b/GCMS/match_library.py Fri May 01 14:08:26 2015 +0200 @@ -23,7 +23,7 @@ (data, header) = read_library(library_file) if 'columntype' not in header: - raise IOError('Missing columns in ', library_file) + raise IOError('(get_column_type) Missing columns in ', library_file) # Filter data on column type column_type = header.index("columntype") @@ -46,7 +46,7 @@ if ('columntype' not in header or 'columnphasetype' not in header): - raise IOError('Missing columns in ', library_file) + raise IOError('(filter_column) Missing columns in ', library_file) column_type = header.index("columntype") statphase = header.index("columnphasetype") @@ -74,7 +74,7 @@ if ('columntype' not in header or 'columnphasetype' not in header or 'columnname' not in header): - raise IOError('Missing columns in ', library_file) + raise IOError('(filter_column2) Missing columns in ', library_file) column_type_column = header.index("columntype") statphase_column = header.index("columnphasetype")