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Add ability for 'datafilter' command to modify data sets. #809

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Merged
merged 8 commits into from
Apr 10, 2020
Merged

Add ability for 'datafilter' command to modify data sets. #809

merged 8 commits into from
Apr 10, 2020

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drroe
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@drroe drroe commented Apr 8, 2020

Previously, the datafilter command only generated sets with 1 for cutoffs satisfied and 0 otherwise. Now cpptraj has new keywords that allow one to modify a data set to only contain data satisfying the cutoffs:

filterset <set> [newset <newname>]
  If 'filterset' is specified, the specified <set> will be modified
  to only contain '1' frames; cannot be used with 'multi'. If 'newset'
  is also specified, a new set will be created containing the '1' frames instead.

This currently only works for scalar 1D sets. Test added and manual updated.

@drroe drroe self-assigned this Apr 8, 2020
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swails commented Apr 9, 2020

run jenkins

@drroe drroe merged commit 080fac5 into Amber-MD:master Apr 10, 2020
@drroe drroe deleted the datafilter branch April 10, 2020 17:26
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