International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)


Index

Core dictionary version 3.3.0

_function.SeitzFromJones

Name:
_function.SeitzFromJones

Definition:

   
    The function
              s  =  SeitzFromJones( j )

    returns a 4x4 Seitz matrix from the Jones' faithful representation of
    the equivalent position which is a character string e.g. 1/2+x,-x,z.

Type: Real

Values appear in Matrix context.

Dimension: [4,4]

Units: none

Evaluation method:

     Function SeitzFromJones( j :[Single, Text])  { # Jones symmetry notation

      joneschrs = "123456xyz/,+- "
      s         = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])
      axis      = 0
      sign      = 1
      inum      = 0

      do i=0,Len(j)-1    {
          c = j[i]
          If (c not in joneschrs) dummy = print('illegal char in symmetry xyz')

          If      (c == ' ') Next
          If      (c == ',') {
                             axis     += 1
                             inum      = 0
                             sign      = 1
          }
          Else If (c == '+') sign      = +1
          Else If (c == '-') sign      = -1
          Else If (c == 'x') s[axis,0] = sign
          Else If (c == 'y') s[axis,1] = sign
          Else If (c == 'z') s[axis,2] = sign
          Else   {
               If (inum == 0)   m  = AtoI(c)
               If (inum == 1 and c != '/')
                   dummy = print('illegal num in symmetry xyz')
               If (inum == 2)
               {
                     n  = AtoI(c)
                     If(n == 5)
                        dummy = print('illegal translation in symmetry xyz')
                     s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)
                     sign      = 1
               }
               inum += 1
       }  }
                          SeitzFromJones = s
    }

Category:
function








































to end of page
to top of page