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rikigigi / analisi

Code to analyze molecular dynamics trajectory
GNU General Public License v3.0
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Cell vectors matrix representation #19

Open rikigigi opened 2 years ago

rikigigi commented 2 years ago

The cell matrix is given to the code in transposed with respect to the usual textbook representation, and maybe also in the output. This is evident for generic tilted cells (triclinic).

The convention has to be fixed and stated into the documentation

rikigigi commented 2 years ago

The cell vectors that the code read are stored in a matrix where each COLUMN is a cell vector