Fix X values in data set calc. Add 'nselectedout' option to mask.#848
Merged
drroe merged 8 commits intoAmber-MD:masterfrom Sep 25, 2020
Merged
Fix X values in data set calc. Add 'nselectedout' option to mask.#848drroe merged 8 commits intoAmber-MD:masterfrom
drroe merged 8 commits intoAmber-MD:masterfrom
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…mask command nselectedout option.
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Previously, the X values for data sets would be reset when doing data set math. This PR fixes this by using the X values from whatever the first data set is.
Also adds the
nselectedoutoption to themaskcommand to print the total number of selected atoms per frame, which should be useful for distance-based masks especially. Also adds a test for this and fixes up themaskmanual entry.