rmat file format
The rmat file contains the reciprocal axes matrix.
The first line should contain the word RMAT and a Bravais-centering
(ABCFIPR).
The matrix is build by the components of
the reciprocal axes (in the cartesian system) in columns with
all goniostat angles set to zero.
| a*x |
b*x |
c*x |
| a*y |
b*y |
c*y |
| a*z |
b*z |
c*z |
A transformation matrix may follow.
The first line should contain the word TMAT, the Bravais-centering (ABCFIPR),
and the Point group.
The elements of the matrix are on the following line(s)
| T11 |
T12 |
T13 |
| T21 |
T22 |
T23 |
| T31 |
T32 |
T33 |
Notes
- This definition of the RMAT file corresponds to the definition
of a CAD4 orientation matrix.
- Users of the Nonius KappaCCD can generate this file with the
program xmatrix (from a denzo x-file).
- The DirAx output file is already in the correct format (but always
in a Primitive Bravais-centering, and without point group information).
Users of the Nonius KappaCCD can add this information with the
program rmatrix.
Example
RMAT P
0.09404740 0.06127740 -0.03415260
0.07703950 -0.07504390 -0.00808750
-0.06476710 -0.02511310 -0.05923030
TMAT P 2/m
1.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -1.00000000
0.00000000 1.00000000 0.00000000