cell is a program to print and or modify the contents of an rmat file.

How it works

  1. You specify an rmatfile
  2. The rmatrix (rmat) is read. The inverse matrix (dmat) is calculated.
  3. The (primitive) cell parameters are printed.
  4. If a transformation matrix is contained in the rmat file, the matrix is applied to the dmat and the resulting cell parameters are printed.
  5. You may overrule the pointgroup and qvector radius using commandline arguments
  6. You may create a new rmatfile using the write=" commandline argument.


cell [laue=laue] [pg=pg] [verbose=v] [qvecradius=qvr] [write=file]
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