Fixes for reading and writing 3D (grid) data sets#624
Merged
drroe merged 28 commits intoAmber-MD:masterfrom Jul 27, 2018
Merged
Fixes for reading and writing 3D (grid) data sets#624drroe merged 28 commits intoAmber-MD:masterfrom
drroe merged 28 commits intoAmber-MD:masterfrom
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…coordinates since this is not c orrect for non-orthogonal grids; use DataSet_3D::Bin() instead. Will need to eventually rework the w hole dim_/Coord() framework.
…es above a cutoff
…type detection in RPNcalc.
…culating bin corner/center for nonorthogonal grids
…Amber ascii restart, avoids major precision loss.
… now contain dimension information. Also the bin coordinates that are written out are now always correct.
…ads are properly synced up.
…s have the same return value from a command.
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Addresses #623 and adds some enhancements for reading/writing 3D data.
Adds the following syntax for 3D "standard" reads:
Adds the following syntax for 3D "standard" writes:
Also adds several tests.