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mnmelo / mdreader

MDreader: A package to boost MD data analysis with parallelization
GNU General Public License v2.0
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Optionnally prevent automatic index group selection #2

Closed jbarnoud closed 8 years ago

jbarnoud commented 8 years ago

If an index file is read with the add_ndx method, and that index file contains the number of groups that is expected, then the interactive selection process is skipped and all the groups are read. This is extremely convenient when the order of the groups does not matter. When the order of the groups does matter, though, it can be surprising and lead to mistakes.

Maybe there could be a flag (in the command line or in the API, I do not know at what level it should be), to prevent MDreader to automatically select the groups.

mnmelo commented 8 years ago

Yup, there's a flag. Just pass smartindex=False to add_ndx():

jbarnoud commented 8 years ago

Haven't seen it. Thanks.