Program HKLGEN
---------------
TriCS is capable to skip reflections not accessible or to measure them at a different PSI-angle 
(turns it around tau). 
You therefore may relax the software limits in HKLGEN.
HKLGEN is very useful to avoid measuring systematically forbidden reflections (section 5, extinction endoding).

Content:
--------
1. Examples
2. Line by line explanation
3. Execution
4. Manual
5. Extinction coding (00L, e.g.)



1. Example   hklgen.dat
**********   **********

LiNiPO4                                                                       
  1.18  0 0 0 0  0  0  0  0  0
    -0.0005856     0.0911238     0.1816287
     0.0012146     0.1452366    -0.1139359
    -0.0996267     0.0012350    -0.0024567
   3.  59.  2.00  360.00 1.  400.00  -10.00   38.00
    1   2   3
    -35 0     -35 0 -35 35         
   2  2  1  0




2. Line by Line Explanation
***************************


  input from file 

	     Input is given in exactly the same order as above, so  for	 a  more
	     detailed description of each parameter see previous section.

	     Two possible examples are given below.

		  KNUDDERKRYSTAL LAVET AF AARKVARD, 120K      (Text, 80
	     characters)
	     0.8405 0 0 0 0 0 0 0 0 0		  (Wavelength and the 9
							      Extinction rules)
	     0.043361 -.04190  .5399	     ( <ub given in three separate lines
	     -.046409 -.032053 .03721	     - as wavelength is given explicitly
	     -.00256  -.12861 -.02687
	     0 36 -20 95		      ( Theta limits and Chi limits -
						   - note - no limits on Phi. )
	     2 1 3			      ( relative speeds of <hkl.
						  - K slowest - L fastest. )
	     -99 -1 0 5 -99 99		      ( Hmin,Hmax,Kmin, etc.
						   - note all L's with all neg
						   - K is only to 5. )
	     1 0 0 1			      ( a) Output file of <hkl.
						b) Bisecting geom - usual.
						c) All HKL's in <for00x.dat.
						d) Suppress most <tty output. )
	     3				      ( <hkl file on <for003.dat )


	     Second example - probably more normal :--

	     <sample <b <shell 30-35 <deg     ( Title )
	     0				      ( Lambda <ub, Extinction rules,
					 - <phi and <chi limits taken from <lsd
	     )
	     30 35			      ( Theta limits; note LSD's <chi
					      - and <phi limits are taken.
	     1 2 3			      ( <h slowest - <l fastest )
	     -99 0 -99 99 0 99		      ( all neg H - all K - all pos L )
	     1 0 1 0			      ( output file of <hkl only.
						Bisecting - usual.
						Four files of <normal.hkl.
							      <frprs.hkl.
							      <hichi.hkl.



3. Execution
------------

hklgen <enter>			starting the program
F F				input from file hklgen.dat, output to files *.hkl



4. Manual
---------

	     THIS PROGRAM IS USED TO GENERATE A LIST OF HKL's which can be  used
	     for input to the measurement routines of <lsd.
	     Indices can be generated internally in <lsd, but  it  is  generally
	     considered easier to create a list, and measure from this.

	     <hklgen will generate HKL's according  to	min  and  max  specified
	     indices, and will write them into output file(s) if they are inside
	     the Theta limits.

	     If <chi and <phi limits are specified, the program will  also  look
	     to see if the <hkl is measurable inside these machine limits.

	     If not, it will see if the Friedel Pair is inside limits

	     If this is also outside limits, it will see if the	 reflection  can
	     be measured for <hkl <psi=180

	     - <note this option means <chi = 90 -> 180 i.e. <up-side-down.

	     If measurement is not possible for any  of	 these	conditions,  the
	     <hkl is declared <blind.

	     Comments like <fr.pr <hichi <blind indicate these on <tty output.

	     To run the program do :--

	     ><run <hklgen
	     Input to the program is either from the terminal or   from	 a  file
	     <hklgen.dat, already created by the user.



	  8.4.1	 input from the terminal.

	     The first question asked  under  this  option  is	whether	 a  file
	     <hklgen.dat should be created.
	     If subsequent runs are envisaged, this might be a	good  idea.   In
	     this  case <teco can be used to make small changes to the input and
	     the program can be quickly re-run.
	     <hklgen then asks for the following parameters :--




	     1.	  Title. Up to 80 characters to be displayed at the top	 of  the
		  output.

	     2.	  Wavelength and the 9 'rules limiting possible	 reflections'  -
		  see  appendix C -- If you give wavelength = 0, the wavelength,
		  extinction rules, and orientation matrix will	 be  taken  from
		  <lsd's parameter files.
		  <chi	and  <phi  software  limits  are  also	taken	but   an
		  opportunity is given to over-write them.
		  -- If the wavelength	is given explictly, followed by up to  9
		  numbers  for the extinction rules, the orientation matrix must
		  then be given line by line.

	     3.	  Theta limits. ( Note <not 2-Theta limits ).
		  <chi and <phi limits ( if required ) must  also  be  given  in
		  this line.
		  -- If zeroes are given, no limits  will  be  included	 in  the
		  calculations.
		  -- If nothing is given, LSD's limits will be used  if data was
		  taken	 from  the parameter files, or it will default to zeroes
		  if the data above was given by the user.


	     4.	  Three numbers indicating the relative speed  of  variation  of
		  <h, <k and <l.
		  First number is the slowest changing index,  third  number  is
		  the fastest changing index.
		  1/2/3 is used to represent <h/k/l.
		  e.g. 3 2 1 means L changes slowest, then K,  with  H	changing
		  fastest.

	     5.	  Minimum and maximum indices in <hkl are now requested.
		  You must give <hmin <hmax <kmin <kmax <lmin <lmax.
		  Note however that before starting  the  calculations,	 <hklgen
		  calculates itself what is the maximum value for each index for
		  the specified Theta range and if this is inside these	 values,
		  they will be modified.
		  Therfore, if, for example 0 999 0 999 -999 999 is given,
		  <hklgen will calculate the maximum values and give HKL's for
		  positive H, positive K, positive and negative L.

	     6.	  Four numbers concerning various outputs from the program.


		  a) The first <npunch concerns the <hkl output file.

	  0 = no file for output
	  1 = file for output containing <hkl only in 3I4 format.
	  2 = file for <d15-ren ( not for <d8-d9 )
	  3 = file for output containing <hkl and setting angles.





	     b) The second <ipara concerns machine geometry.

	  0 = Bissecting geometry - (normal for <d8-d9 ).
	  1 = Normal beam geometry - ( rarely used on <d8-d9 )
	  3 = <d15 lifting counter mode ( used with <npunch = 2 )

		  c) The third number <nbites concerns <hkl output.

	  1 = write <hkl for each case in four separate files.
	  0 = write all HKL's in one single file FOR00x.<dat
	       ( x specified below ).

		  d) The fourth number <nlist concerns terminal output.

	  0 =  write each <hkl with angles and comment on terminal.
	       ( can take time and consume paper ).
	  1 = suppress most of the output on <tty.

	     7.	  If in previous line FOR00x.<dat was specified for <hkl output,
		  X must be given.
		  This is  the	last  line  in	the  input  but	 is  not  always
		  necessary.

		  The program then generates as specified, creating  file(s)  if
	     required. It gives a resume at the end and exits.




		  <HKLGEN <AND <GENLIS


								   <blind.hkl.
						List all on <tty.  )




		  The program is found on <dk2: under  <uic> [200,200].


	     <hklgen is a program which has evolved in the hands of :
	     A.Filhol, S.Mason. A.Barthelemy and J.Allibon.



	  8.5  genlis


	     the program generates a list of hkl  from	a  list	 of  reflections
	     produced  by coll5n or hklgen. the indices can be permuted, and for
	     coll5n lists limits can be applied to theta and sigma(fsq)/fsq.
	     up to 50 different reflections can be excluded from the list.

	     to produce the list do



		  <HKLGEN <AND <GENLIS


		  >run genlis

	     and answer questions.
	     input file is punch-file produced by coll5n or hklgen. if old  data
	     is needed, mount the relevant disk on dk3:
	      for the exercise. the program will accept a series of input files,
	     if needed. output file name is chosen by the user.

	     the permutation of hkl is given by a combination of indices.
	     example:

	     h=-h-k
	     k=H
	     l=-l

	     in addition reflections can be rejected using  expressions	 of  the
	     kind  k-h>n,  where  n is an integer. this rejection is done before
	     the permutation.

	     repeated tests of sigma limits without stopping  the  program  will
	     produce  a	 series	 of  files  with  increasing  extension	 numbers
	     (assuming coll5n data is input, and that all input is on  a  single
	     file).



		  <HKLGEN <AND <GENLIS


		  the program is largely self-explanitary and should be	 obvious
	     when it is used (or after a few attempts). have faith.

	     genlis was written by m. s. lehmann.




5. Extinction Coding
********************





   4.1. H K L         0 : No conditions
                    1 : H + K + L = 2n
                    2 : H, K, L, all even or all odd
                    3 : -H + K + L = 3n
                    4 : H = K + L = 3n
                    5 : H + K = 2n
                    6 : K + L = 2n
                    7 : H + L = 2n
                    8 : H + K + L = 6n
                    9 : H, K, L all even
                    10: H, K, L all odd
                    11: If H - K = 3n, then L = 6n

    4.2. H K 0        0 : No conditions
                    1 : H = 2n
                    2 : K = 2n
                    3 : H + K = 2n
                    4 : H + K = 4n

    4.3. 0 K L        0 : No conditions
                    1 : K = 2n
                    2 : K + L = 2n
                    3 : K + L = 3n
                    4 : K + L = 4n
                    5 : L = 2n

    4.4. H 0 L        0 : No conditions
                    1 : L = 2n
                    2 : H = 2n
                    3 : L + H = 2n
                    4 : L + H = 4n

    4.5. H H L        0 : No conditions
                    1 : L = 2n
                    2 : H = 2n
                    3 : 2H + L = 4n

    4.6. H-H L        0 : No conditions
                    1 : L = 2n

    4.7. 0 K 0        0 : No conditions
                    1 : K = 2n
                    2 : K = 4n

    4.8. H 0 0        0 : No conditions
                    1 : H = 2n
                    2 : H = 4n

    4.9. 0 0 L        0 : No conditions
                    1 : L = 2n
                    2 : L = 3n
                    3 : L = 4n
                    4 : L = 6n
Mark Koennecke
Juerg Schefer
Jane Brown, ILL


Last update: Nov. 3, 2005