occupation domain of the decagonal quasicrystal

                         input data

      (0) inpm
         inpm=0 separatel file (standard input, flnm1 and flnm2)
             =1 standard input only
      (1) title
      (2) a,c,eps1,eps2,isys,ieqs,ists,ixrst
          eps1:
          eps2:
          isys: 1: icosahedral 2: icosahedral 3:decagonal 4:octagonal
               -3: pentagonal (not inplemented)
               1,2 is not inplemented in the program
          ieqs: 0,1 equivalent position is generated (0) or not (1)
          ists: 0 true site symmetry operators are used
                1 fictitious site symmetry operators are used for all atoms
          ixrst: 1 shift of the domain center given by x is neglected
      (3) na, npod, ne, jsyv
          na: number of atoms   (*****na<=190******)
          npod : number of predefined occupation domains  (<=namax=190)
          ne: number of element (1 for Al, 2 for Mg etc.) which is
                  used to paint occupation domains with specified
                   colors  (see (12))
          jsyv: 1: x, xe1, xe2, xe3, xi are transformed by isyv-th
                symmetry operator
                jsyv !=0,1 all the coordinates above are transformed by
                      jsyv-th symmetry operator  (isyv=jsyv for all atoms)

     ******** if inpm=0 skip (4) ******
     (4) flnm1
         flnm1 : filename which gives the following items
     

     ******** if inpm=1 skip (01)-(07) ******
#############################################################################
      (01) nsymo,icent,brv
          nsymo: number of generators in symmetry operations
          icent: give 1 for centrosymmetric
                 otherwise give 0
          brv  : 'p','i','f' 's' 'c' bravais lattice
                  s in icosahedral  ==> face-centered superlattice
                  s in decagonal    ==> Edagawa type superlattice
                  s translates x,ej,xi in the normal lattice into those
                                   in superlattice
                  in decagonal case, s also translates sym. op in normal
                     lattice into those in superlattice
                  c P_2c for color symmetry
          **************************************************************
          when brv='s',  give x,xe1,xe2,xe3,xi,ej in the fundamental cell.
          they are transformed into those of the supercell in the program.
          **************************************************************
     (02) 'symmetry operator'        header  and
     (03)  symmetry operator in the I.T. format: x,y,z,t,u,v etc.
            ***** repeat (03) nsymo times
     (04) n,ne0,itype,str
         n    : serial number for the guide to the eye
         nej0 :number of edge vectors for predefined occupation domain (<=nemax=20)
         itype  :  1 domain with icosahedral, degagonal or octagonal symmetry
                   2 domain with other symmetry
                  -1 domain with icosahedral, degagonal or octagonal symmetry for test
                  -2 domain with other symmetry for test
         str  : string for comments
     (05) ej  : edge vectors of their internal components or principal axes
         ej(1)-ej(6)
               repeat (5) ne0 times
     (06) nth, (mej(1),mej(2),,),... nth times
          nth: number of tetrahedra
          mej: a triplet of vector numbers specifying a tetrahedron
                           (for isys=1,2)
          mej: a pair of vector numbers specifying a tetrahedron
                           (for isys=3,4,5)
     (07) iaslct(1-(nsymo+icent*nsymo)) (80i1)
           1:selected, 0:skipped **na times
       ******** repeat (04)-(07) npod times
 ###########################################################################

     ******** if inpm=0 skip (5) ******
     (5) flnm2
         flnm2 : filename which gives the following items

     ******** if inpm=1 skip (01)-(08) ******
 ############################################################################
     (01) no,symb,ien,ish,nej,be,bi,ramin,ramax,p, s1, s2 (*)
         no: atom number
         symb: site symbol
         ien: element number
         ish: for polygon give 0 and e1,e2,e3 in (6)
         nej: number of edge vectors   (2 <= ne <= 11)
             for ish=1,2,3,4,5 ne=3
         be: isotropic temperature factor in external space
         bi: isotropic temperature factor in internal space
         ramin: minimum atom radius in internal space
         ramax: minimum atom radius in internal space
         p    : occupation probability
         s1   : partial occupation probability
         s2   : partial occupation probability
            ***************notice***************
          the empty domain is the inverse of the occupied domain
       ****** for colored atom give xi(6)=1 (normal color)
                      or -1 (inverse color)********
       ****** colored atom should be black (icol=0) or white (icol=10) ****
       ******** colored symmetry is only available for polygonal cases ******
         
         isyd, isyv (isyv: if jsyv=1)
         isyd: additional symmetry operator for predefined ej
         isyv: symmetry operator for coordinate transformation
       ******** repeat (01) na times
      (02) x(1)-x(6): coordinate of atom in 5D or 6D
      (03) xe1(1)-xe1(6),u1 shift vector in ve and magnitude  (6D coordinates)
      (04) xe2(1)-xe2(6),u2 shift vector in ve and magnitude  (6D coordinates)
      (05) xe3(1)-xe3(6),u3 shift vector in ve and magnitude  (6D coordinates)
               *********** xe1-xe3 are not normalized **********
      (06) xi(1)-xi(6),v shift vector in vi and magnitude  (6D coordinates)

       ******** if ish > 0 or ish = -2 skip (07) (08) *****
      (07) ej 
          ej:  edge vectors of a polygon for occ. domain (6D coordinates)
               repeat (07) ne times
                ***************notice****************
               the internal components of consecutive ej are regarded as
               the consecutive edge vectors of the polygon defining
               the occupation domain
                ***************notice***************
               the empty domain is the inverse of the occupied domain
*****************************************************************************
       for isys=3 or 5 (decagonal and dodecagonal cases)  
       xe1,xe2,xe3,xi,ej are 6D or 7D expressions are used
       while x is 5D expression
*****************************************************************************
      (08) nth, (mej(1),mej(2),,),... nth times
          nth: number of tetrahedra
          mej: a triplet of vector numbers specifying a tetrahedron
                           (for isys=1,2)
          mej: a pair of vector numbers specifying a tetrahedron
                           (for isys=3,4,5)
       ******** repeat (01)-(08) na times
 ############################################################################

      (6) ldev ng amag
           ldev 1: B/W  2: color printer
           ng  number of graph
           amag magnification
      (7) icolor : colors for ne elements ( ne <=50 )
      (8) iorn:  orientation  1: portrait 2: landscape

      (9) jaslct  (80i1)
            if j-th column is 1 or 2, j-th occupation domain is drawn
              1 : no side edge
              2 : including side edge
           
      (10) shftx shfty iodc inum ifill ifrm
           shftx, shfty: translation before drawing occupation domain
                         of each atom
           iodc:
                 1 use specified occpation domain center given in flnm1
                 0 use occupation domain center given in (5)
           inum: occupaiton domain number mode
                 0 no number
                 1 numbering occupation domain number
                 2 numbering independent occupation domain number
                -1 numbering occupation domain number and corner number
           ifill 1 fill the occupation domain with a color specified by icolor
                 0 do not fill
           ifrm  1 for overwrite the frame for ifill=1
           ***********if itrns=0 skip (11)************
      (11) xodc: coordinates of occupation domain center
          ****** repeat (9-11) ng times******





File translated from TEX by TTH, version 3.02.
On 15 Mar 2005, 15:45.