EMConvertOrientations

Program: EMConvertOrientations

This is a utility program to transform a list of orientations in any of 8 representations to one or more other representations, with the option of reducing all the orientations to the fundamental zone for the given crystal structure. The program uses a standard name list file that contains the following parameters:

 &EMConvertOrientations
! name of crystal structure file
 xtalname = 'undefined',
!
! output file names; to obtain an output file for a given representation,
! change the corresponding 'undefined' string
!
! cubochoric output file name
 cubochoric = 'undefined',
! homochoric output file name
 homochoric = 'undefined',
! Rodrigues output file name
 rodrigues = 'undefined',
! 3D stereographic output file name
 stereographic = 'undefined',
! primary Euler cell output file name
 eulerangles = 'undefined',
! axis-angle output file name
 axisangle = 'undefined',
! quaternion output file name
 quaternion = 'undefined',
! orientation matrix output file name (all 9 matrix entries in one row)
 rotationmatrix = 'undefined',
!
! should input orientations be reduced to the correct RFZ (1) or not (0) ?
 reducetoRFZ = 1,
!
! the input angle file,  a simple text file with the following format
! ##      ! two characters denoting the representation 
!           valid options are eu, ro, ho, cu, ax, qu, sp, om
! n       ! number of entries in file
! ...     ! one line per entry, components separated by spaces
 anglefile = 'undefined',
 /

First set the name of the crystal structure file, and enter the filenames for all the desired representations (all filenames relative to EMdatapathname). Decide whether or not you want to reduce all orientations to the fundamental zone for the given crystal symmetry. Finally, enter the file name for the list of input orientations. Note that they can be in any one of the 8 available representations.

As an example, consider the cubic aluminum structure. We have the following input file of homochoric orientations (generated by the EMsampleRFZ utility program):

ho
      64
     -0.384131     -0.384131     -0.384131
     -0.470463     -0.470463      0.000000
     -0.384131     -0.384131      0.384131
     -0.420963     -0.420963      1.190068
     -0.470463      0.000000     -0.470463
     -0.665335      0.000000      0.000000
     -0.470463      0.000000      0.470463
...

Using the following (abbreviated) name list file, we can generate the stereographic and cubochoric representations for the cubic fundamental zone:

 &EMConvertOrientations
 xtalname = 'Al.xtal',
 cubochoric = 'PATHNAME/cubo_out.txt',
 stereographic = 'PATHNAME/stereo_out.txt',
 reducetoRFZ = 1,
 anglefile = 'PATHNAME/homochoric.txt',
 /

we obtain two output files; the cubochoric file contains the following

 cu
          64
  0.28811087371042798       0.28811087371044514       0.28811087371043759     
  0.31812223339559581      -0.41769205397788162      -0.41769205397788428     
  0.28811087371044397       0.28811087371045491      -0.28811087371046423     
 -0.36852978799330727       0.36852978799330860       -1.0529902594035126E-006
  0.31812223339559109       0.41769205397787434      -0.41769205397788217     
...

and the stereographic representation looks like this:

 sp
          64
  0.10523108734733212       0.10523108734734225       0.10523108734733630     
  0.12334986718014047      -0.17006091206962012      -0.17006091206962221     
  0.10523108734733840       0.10523108734734334      -0.10523108734735075     
 -0.16699993002993527       0.16699993002993616       -4.2660900824124889E-007
  0.12334986718013907       0.17006091206961743      -0.17006091206962351    
...