1 spurion

 SPURION- program to calculate spurious processes from ICP-like buffers
 or data files. 
 
 To run on Jazz: "Jazz:~ % spur"
 To view documentation (html, latex, PS, PDF) based on the help files,
 	www.ncnr.nist.gov/resources/spur

2 Version

	This help file is spurion.hlp 
 and associated documentation generated from this file is 
	../doc/spurion.tex
	../doc/spurion/spurion.html
 documents the following version of SPURION:
 
  ****************************************************************************
  * spur_020430_$(g77,sgi). V0.4.13 April, 2002. Used on 2002-04-30  11:39:1 *
  *                            Written by Jeff Lynn, the dark ages, ca. 1970 *
  *                       Graphical version written by Carl Adams, Feb. 2001 *
  *                       Modified by Tanya Riseman, Nov, 2001 - March, 2002 *
  ****************************************************************************

	Help file spurion.hlp last modified April 30, 2002 by Tanya Riseman.

2 Authors

SPURION was written by 
  Jeff Lynn, the dark ages, ca. 1970  	(original punch-card version)
  Carl Adams, 1997 - 2000		(graphics and Bragg Intensities)
	NIST center for Neutron Research. Now at St. Xavier University.
  Tanya Riseman, 2001-2002		(debugging, Scan graphics, menus)
	NIST center for Neutron Research. Ext 8379. Room E010.
 
The LAZY and PULVERIX subroutines was originally written by
   K. YVON, circa 1977-1989
  	LABORATOIRE DE CRISTALLOGRAPHIE AUX RAYONS X 
	UNIVERSITY OF GENEVA 
	24 QUAI ERNEST ANSERMET, CH 1211 GENEVA, SWITZERLAND
	TEL 022 219355
        ADAPTED TO B6700 AT UCSD, HANS F. BRAUN, 7 FEB. 1979
        ADAPTED TO CDC 7600 AT BNL, D. E. COX, DEC. 1984      
	
	modified  3.87 to prepare CPDF/PROFIL input file by P.ZOLLIKER 

The HELP subroutine was written by 
    Paul Kienzle, 1997
	University of Birmingham
	Birmingham, UK  

2 Disclaimer 

	Although the SPURION program has been tested by its authors no
 warranty is made as to the accuracy and functioning.

	Although the LAZY_PULVERIX has been extensively tested by its authors
 no warranty is made as to the accuracy and functioning.

	The values of wavelengths, scattering factor constants and the
 equivalent positions used by the program are part of the output and the user
 is advised to compare them with the values given in the international tables
 for crystallography.

2 Help

 	The help file spurion.hlp has a hierarchical tree structure.
 It is an ASCII file, based on the VMS help facility. The first column
 should be reserved for a number character (1-9), indicating the depth of the 
 help topic. The name of the help topic follows the depth number.
 If the character in the first column is "!", the line is ignored as a comment.

 1. Type '?' to get a list of help topics at your current level.
 2. Type 'thistopic' to get the help for one of the help topics.
 3. Type 'thistopic subtopic subsubtopic' to skip down the tree quick,
    if you remember the path.
 4. Type carriage return to go up a help level. Eventually you will
    return to the calling program SPURION.
 5. You may truncate the help topic to the shortest unique set of characters. 

	The help routine needs the environment variable MSRHELP to be set in
 order to find the help file spurion.hlp, which is probably in the same
 directory as the source code. At the shell level, depending on the OS (VMS or
 Unix) and the UNIX shell being used:
	 On VMS, "assign <helpdir> MSRHELP:"
	 On Unix,"setenv MSRHELP <helpdir>"	or "export MSRHELP='<helpdir>'"

2 PGPLOT

	By now you should have two plots "pages" for a default scan:
 1. A "lattice" page of reciprocal space in the scattering plane of the 
    spectrometer showing the Q, ki, and kf for the first and last points 
    of the scan.  
 2. A "scan" page showing the data (if the scan information is from a data file)
    and all the important spurions. 
 If not, you may have problems with the PGPLOT environment variables.
 They are set in a script file (/usr/local/bin/spur on Jazz or runspurion_linux)
 that sets environment variables and then runs the SPURION program:

 	On jazz.ncnr.nist.gov (OS is SGI): 
	(This is the up-to-date public version)
#! /bin/sh
 PGPLOT_DEV='/xserver'
 PGPLOT_ENVOPT='I'
 PGPLOT_XW_WIDTH='0.7'
 export PGPLOT_DEV  PGPLOT_ENVOPT PGPLOT_XW_WIDTH 
 PGPLOT_DIR='/usr/user2/cpadams/pgplot/'
 PGPLOT_FONT=' /usr/user2/cpadams/pgplot/grfont.dat'
 MSRHELP='/usr/local/lib/spur'
 export PGPLOT_DIR PGPLOT_FONT MSRHELP
/usr/local/bin/spur.bin
 
	On a Linux machine such as Tanya Riseman's desktop computer:
	(This is the current development version)
 PGPLOT_DEV='/xserver'
 PGPLOT_ENVOPT='I'
 PGPLOT_XW_WIDTH='0.7'
 export PGPLOT_DEV  PGPLOT_ENVOPT PGPLOT_XW_WIDTH 
 PGPLOT_DIR='/usr/local/share/pgplot/'
 PGPLOT_FONT='/usr/local/share/pgplot/grfont.dat'
 MSRHELP='/home/tanya/for/spuriondir/src_0204/'
 export PGPLOT_DIR PGPLOT_FONT MSRHELP
 /home/tanya/for/spuriondir/bin/spur_020430_g77

	If you are porting or modifying SPURION, you may get copies of the 
 the PGPLOT library and documentation from the official PGPLOT web site:
 http://www.astro.caltech.edu/~tjp/pgplot/
  
2 Overview
	By now you should have two plots "pages" for a default scan:
 1. A "lattice" page of reciprocal space in the scattering plane of the 
    spectrometer showing the Q, ki, and kf for the first and last points 
    of the scan.  
 2. A "scan" page showing the higher order spurions energies vs.scan point.
 
 	Using the command "dm", you may read in scattering information from
 a q-buffer (<base>.buf) or from the header of a data file (<base>.bt*) to 
 replace the default values that the q-buffer variables are initialized with.
 Information about the crystal structure and the Bragg peak intensities
 are inferred from a Lazy-Pulverix input file (<base>.lpi) that you can enter 
 with the command "dm". The default is a square lattice and no information
 about the Bragg intensities, which is the case when the Lazy-Pulverix
 information is missing.

2 Lattice_plot
 
	In the "lattice" plot, the inner and outer shaded area represents 
 regions of reciprocal space that cannot be accessed for 0<A4<115 degrees with
 any pairs of |ki| and |kf| in the scan.  The inner dashed circles are the 
 A4=0,115 boundaries for the least favorable ki-kf pairs.  Some information
 about  the scan is also given along with calculated values of the reciprocal
 lattice units for the zeta and eta directions in inverse Angstroms.  There may
 be  some reduction of the given orientation vectors which prevents SPURION
 from  skipping reciprocal lattice points (??Huh??).

	 If a lazy-Pulverix file (<base>.lpi) has been read in, the "lattice" 
 plot will show the structure and indicate which peaks are strong, weak and 
 (optionally) absent.  Consult this help file under INPUTFILES command for
 information about the LPI files.  The Sf(Q=0)^2 value is shown and should be
 equal to the sum of scattering lengths in the unit cell squared.  Sfq^2 values
 and systematic absences are calculated with no Lorentz or thermal factors.
 Look at the output file <base>.struct if you wish to verify that the generated
 atoms are in the  correct positions in the unit cell. If there are errors when
 reading the LPI file, you can find diagnostic information in the file
 <base>.log. 
! If the number of unique Sfq^2 values is not too
! large they will be listed here as well (or use the f command to obtain the
! value directly). 
! If you encounter problems consult the Lazy-Pulverix (LPI) documentation.  
! You can disable the Sfq^2 calculation with the c command or by
! renaming LPI.  Truncated scaling is such that any points above or below this
! range will be plotted as the extremum value.  A future version should have the
! capability of changing the scaling type and the range.

!	In the future there should be a way that an ICP buffer can be read
! directly into SPURION but at present the best way to do this is to open an
! emacs editor in jazz with name mybuffer.buf for example.  Then drag your mouse
! over the opened buffer in the ICP window and use the middle-button paste to
! copy it into the emacs window.  Left justify the file using your backspace
! key, save it, and then open it with SPURION.  If you have already ran this
! buffer to create a .btx file then SPURION can open the .btx file, and the w
! command can create a buffer if you wish.

2 Scan_plot

	The "scan" plot shows has two basic plots:
 1. The experimental intensity vs scan point (if a data file *.bt* was used)
    with the positions of likely spurions optionally super-imposed.
    In the case of those higher order spurions which intercept Bragg peaks, the
    Sf^2 of the Bragg peak is used a relative "intensity" for the spurion.
      a. Higher order spurions are yellow.
      b. Elastic spurions are red
      c. Aluminum spurions from the sample holder are green.
      d. Incoherent spurions from the monochromator/analyzer are cyan/blue.
 2. The energy of the higher order spurions vs. scan point.
    Higher order spurions which intersect Bragg peaks are indicated in yellow.
    Elastic spurions (dE = 0) are in red.
 
	Both horizontal axes are in terms of the "scan" point, that is, 
 the sequential order of the scan. If the scan is a temperature scan,
 a temperature axes will appear on the top of the top most plot.
 Between the two plots, the  angle A4 appears, and perhaps the 
 Q values and/or the energies of the scan is either of them vary.
  
2 MainMenu

	Summary of SPURION program main menu commands. 

3 MENUsnapshot

   The first line is the executable's name, version number and today's date.
  
   The second line is where serious warnings appear, related to 
 inconsistencies in the q-buffer. This warning line also appears in red on 
 both the "lattice" page and the "scan" page. 

   The third line are the input files which have been successfully read in.
  
   Each row of the menu has a 2 character option command, a description,
 a logical indicating if the option is in use, a logical
 indicating if the option is the one most recently selected and a short string
 indicating what numerical values are in use related to the option.
 The two logicals should not be needed by the user.
  
Snap shot of main menu:
Command ("q" to quit)? 
 spur_020430_$(g77,sgi). V0.4.13 April, 2002. Used on 2002-04-30  11:39:19       

SPUR_DEFAULT.buf          SPUR_DEFAULT.lpi                 SPUR_DEFAULT.<ext>
 dm: Start over with defaults or new files             F F S                   
 s : Toggle plot higher-order scattering spurions      F F                     
 i : Toggle plot incoherent scattering spurions        T F mon=    0 ana=    0 
 a : Toggle plot aluminum Ewald spheres                F F                     
 o : Toggle plot u and v orientation vectors           F F nabsent=    0/    0 
 l : Toggle label Q, Ki and Kf wavevectors             F F                     
 g : Toggle overlay grid on lattice plot               T F o: 1.000 1.000      
 mm: Modify Q, E, and other Q-buffer values            F F                     
 t : Change the rlv, energy spurion tolerances         F F  0.050 A^-1 1.00 meV
 b : BUMP! change maximum A4                           F F   115.00     degs   
 f : Sf^2 for an (hkl) reflection                      F F ( 0, 0, 0)=  0.0    
 z : Zoom spurion energy plot (0,0,0,0 for auto)       F F   0   0   0.0   0.0 
 r : Rescale plot (reverse xmin and xmax for left)     F F  Right handed spectm
 sm: Presentation of structure factors menu            F F                     
 n : Toggle display of notes next to plot              T T                     
 pw: Printout/ change graphics device                  F F                     
 bw: Write out Q-buffer to a file                      F F  no bufout yet      
 gw: Generate spectrometer angles-ICP dry run          F F  no icp yet         
 h : HELP!!                                            T F                     
 QQ: to quit                                           F F                     
Command ("QQ" to quit)? h

3 dm_DefaultMenu

 dm: Start over with defaults or new files
 
	The "dm" command allows you to read in new q-buffer information from
 either a q-buffer (<base>.buf) or from a data file (<base>.bt#), or continue
 to use the current q-buffer values in memory, or start all over with the
 program's default values.  This is the purpose of the first question in the
 dialog.  Next, you may optionally select lazy-Pulverix  information which
 defaults to none used, the current selected file,  a new file with the same
 base name as the q-buffer or data file (<base>.lpi) or a file with an
 arbitrary name.
 
	The output file names are automatically based on the q-buffer name
 (<base>.buf) or data file read in (<base>.bt#). If no file is read in,
 the base name becomes <base> = "SPUR_DEFAULT".
 
4 Inputfiles

  Input file names will be of the form 
        <base>.buf   (Q buffer from experiment)
     or <base>.bt#   (ICP triple axis data file, #= 0 - 9)
     <base>.lpi      (Lazy Pulverix input file, optional)

    For more information about the q-buffer file, see the help topic 
 "Inputfiles BUF". 

    For more information about the data file, see the help topic 
 "inputfiles BT".
 
    For more information about the LPI file, see the help topic 
 "inputfiles LPI".
 
4 Outputfiles

  Output file names will be of the form 
     <base>.struct   (Structure information)
     <base>.spur     (Spurion information)
     <base>.log      (Log file, in case program fails)
     <base>.debug    (Temporary debugging info)

  Optional output file names will be of the form 
     <base>.bufout   (Optional output Q buffer from this program)
!     <base>.lpiout   (Optional output Lazy-Pulverix input file)
     <base>.icp      (Optional ICP dry run, contains spect angles)
     <base>_bw.ps    (Optional B&W postscript file, lattice plot)
     <base>_cl.ps    (Optional color postscript file, lattice plot)
     <base>_scbw.ps  (Optional B&W postscript file, scan plot)
     <base>_sccl.ps  (Optional color postscript file, scan plot)

	The output file names are automatically based on the q-buffer name
 (<base>.buf) or data file read in (<base>.bt#). If no file is read in,
 the base name becomes <base> = "SPUR_DEFAULT".
 
4 Dialog

Dialog:
What sort of q-buf info do you want to input?
 d:   default values set by program
 c:   current values in program
 b:   q buffer file              <base>.buf
 0-9: ICP triple axis data file  <base>.bt#
 h:   HELP!!
Enter q-buf choice (d,c,b,0-9, h):  b

What sort of q-buf info do you want to input?
 d:   default values set by program
 c:   current values in program
 b:   q buffer file              <base>.buf
 0-9: ICP triple axis data file  <base>.bt#
 h:   HELP!!
Enter q-buf choice (d,c,b,0-9, h): b

3 s_Spurion

 s : Toggle plot higher-order scattering spurions 

	SPURION will calculate the Q-positions of scattering processes
 resulting from n*ki-m*kf where n and m range from 1 to 4.  These spurions
 correspond to higher order reflections from the monochromator and analyzer. 

	 On the "Lattice" page:
 The higher order spurions are shown with yellow and red dots.  Red dots 
 correspond to elastic scattering (dE = 0) and yellow inelastic on the 
 "Lattice" page. Any spurions that match non-absent Bragg reflections are
 shown with arrows. Consider the amount of higher-order scattering from 
 monochromator and analyzer, the E of the spurious process, and the relative 
 Bragg peak intensity which contributes the spurious process.  The match to 
 the Bragg reflections is governed by the spatial tolerance factor, which you 
 can change with the "t" command. The elastic scattering has dE=0 to within
 the energy tolerance, which you can also change with the "t" command.

	On the "Scan" page:
 Those higher order spurions which match within q-tolerances of a Bragg peak 
 are indicated by yellow symbols on the "Scan" page. The intensity plotted is 
 proportional the the Sf^2 of the Bragg peak on the top plot, if Bragg peak
 intensities are available. The bottom plot
 shows the energy of the higher order spurions vs. scan point.

	All elastic spurions and those inelastic spurions which are within 
 tolerance of Bragg peaks are written to the screen. All spurions are written 
 out to the output file <base>.spur.

3 i_Incoherent

 i: Toggle plot incoherent scattering spurions
 
  ??? Check colors in code!

	SPURION will calculate the Q-positions of scattering processes
 ki-|ki|*kf/|kf| and |kf|*ki/|ki|-kf.  These are processes where the scattering
 from the sample is elastic and either the monochromator or analyzer is
 scattering incoherently but with directions governed by A3 and A4.  (Imagine
 you are using vanadium as a MON or ANA.  Not such a smart idea!)  Shown with 
 cyan dots or blue dots with arrows if it matches a non-absent Bragg peak. 
 Spurions are written to <base>.spur. The amount of incoherent scattering from
 MON and ANA and the relative Bragg peak intensity determine the strength of 
 this spurious process. This process can be verified experimentally by 
 changing A1 or A5 with A2 or A6 held constant. In addition, I know that I 
 have performed experiments with Si MON/ANA Xtals and Al powder scattering 
 at the sample contributed to this process. Check this manually by the 
 positions of Al Ewald spheres relative to the cyan dots.  The matching of 
 Bragg reflections is governed by the q-tolerance factor, which you can change 
 with the t command.
 
 	On the "Scan" page: 
 Those incoherent spurions which match within q-tolerances of a Bragg peak are
 indicated by cyan symbols for the monochromator and blue symbols for the 
 analyzer on the top plot of the "Scan" page. 

3 a_Aluminum

 a : Toggle plot aluminum Ewald spheres

	SPURION calculates the Al Ewald spheres and compares their radii in
 reciprocal space to |Q|. The spheres are plotted in green or in red if it
 matches a Q in the scan.  
! The initial execution of this command will plot 
! those spheres closest to Q and the next will plot all of the spheres.
!   The Al powder line
! positions are also given for an Ei that matches the fixed-E although these
! values may not have much meaning if the scattering is not elastic.  Repeated
! use of this command toggles between nearby and all spheres.
 The matching is controlled by the tolerance factor which may be changed by 
 the t command.  Any spurions are saved in <base>.spur.  Aluminum is 
 face-centered cubic so only h,k,l all even or all odd reflections will be 
 present and the calculation uses lattice parameter a=4.04096 A.

 	On the "Scan" page: 
 Those aluminum spurions which match within q-tolerances of a scan point Q 
 are indicated by green symbols on the  "Scan" page. 

3 o_Orientation

 o : Toggle plot u and v orientation vectors

	The orientation vectors, whose (hkl) are given in the axes labels, are
 plotted in magenta.

 Bug: the arrowhead size is often too large.

3 l_Labelwave

 l : Toggle label Q, Ki and Kf wavevectors 

	Label the ki, -kf, and Q wave vectors and state the energy transfer.  You
 can either overwrite the plot (blotting out the graphics below) or just 
 overlay the labels.
 
 	Carl Adams: I have done my best to try and get the labels in 
 sensible places with reasonable sizes but what you see is what you get.
 Let me know what kind of problems you encounter.

3 g_Grid

 g : Toggle overlay grid on lattice plot
 
 	Plots a dashed line grid over the reciprocal lattice plot on the
 "LATTICE" page, with your choice of u- and v- step size give in rlu's.
 You have the choice of the grid being Cartesian-style or using the u and v
 orientation vectors.

3 mm_ModifyMenu

 mm : Modify Q, E, and other Q-buffer values

	One of the most powerful SPURION commands.  With the "mm" command you 
 can nearly any of the q-buffer parameters in memory, thereby modifying the 
 scan conditions of the q-buffer and see how the spurions are affected.  The
 modifications do not take effect until you exit this sub-menu.  Note: any
 inconsistent modifications should produce warnings and  errors, including
 bright red warnings on the bottom of the plots and at the top of the main
 menu.  There are no guarantees that all possible inconsistencies will be
 caught.  However, most errors should be correctable by reentering this modify
 menu.
  
	Summary of modify sub-menu commands. 

4 MENUsnapshot

   The first line is a description of the sub-menu.
  
   The second line are the input files which have been successfully read in.
  
   Each row of the menu has a 2 character option command, a description,
 a logical indicating if the option is in use, a logical
 indicating if the option is the one most recently selected and a short string
 indicating what numerical values are in use related to the option.
 The two logicals should not be needed by the user.
  
Snap shot of the modify sub-menu:
 Modify buffer parameters.                                               
SPUR_DEFAULT.buf          SPUR_DEFAULT.lpi                SPUR_DEFAULT.<ext.>
 lp: Lattice: parameters a, b, c                       F F  3.14  3.14  3.14 A 
 la: Lattice: angles aa, bb, cc                        F F  90.0  90.0  90.0 Dg
 ec: Energy: at center of scan                         F F   0. meV            
 es: Energy: step                                      F F   1. meV            
 fe: Energy: value of fixed (MON) or (ANA)             F F   14.6999998 meV    
 mo: Energy: toggle MON or ANA with E-fixed            F F  (ANA) is fixed     
 dm: Energy: lattice spacing of MON                    F F   3.35400009 A      
 da: Energy: lattice spacing of ANA                    F F   3.35400009 A      
 qc: Space: qh qk ql at center of scan                 F F (1.10,1.10,0.00)    
 qs: Space: qh qk ql step                              F F (0.00,0.00,0.00)    
 u : Orient: u=(hkl) of scattering plane               F F (   1,   1,   0)    
 v : Orient: v=(hkl)' of scattering plane              F F (   0,   0,   1)    
 t0: Temp/H: start temperature T0                      F F   300. K            
 ts: Temp/H: temperature step inc-T                    F F   0. K              
 np: Time: number of scanned (E,Q,T) points            F F  5                  
 h : HELP!!                                            F F                     
 q : to quit                                           F F                     
Command ("q" to quit)? 

4 lp_latticeparms

 lp: Lattice: parameters a, b, c   

4 la_latticeangles

 la: Lattice: angles aa, bb, cc 

4 ec_energycenter

 ec: Energy: at center of scan          

4 es_energystep

 es: Energy: step           

4 fe_fixedenergy

 fe: Energy: value of fixed (MON) or (ANA)  

4 mo_MonOrAnaFixed

 mo: Energy: toggle MON or ANA with E-fixed  
 
 	Either the monitor or the analyzer has fixed energy. 
 This command toggles which one is fixed.

4 dm_lattcSpacingMON

 dm: Energy: lattice spacing of MON 
 
4 da_lattcSpacingANA

 da: Energy: lattice spacing of ANA     

4 qc_qcenter

 qc: Space: qh qk ql at center of scan  

4 qs_qstep

 qs: Space: qh qk ql step     

4 u_uScatteringPlane

 u : Orient: u=(hkl) of scattering plane    

4 v_vScatteringPlane

 v : Orient: v=(hkl)' of scattering plane 
 
4  t0_tempStart

 t0: Temp/H: start temperature T0      

4 ts_tempStep

 ts: Temp/H: temperature step inc-T         

4 np_pntsInScan

 np: Time: number of scanned (E,Q,T) points 

4 h_Help

 h : HELP!!

4 q_Quit

 q : to quit sub-menu

3 t_Tolerance

 t : change the tolerance for spurions

	Change the q and energy tolerance factors used in the "s" higher order 
 spurions, "i" incoherent spurions, and "a" aluminum spurion calculations.  
! If a spurion comes within q_tol of an allowed Bragg reflection the
! user is informed and the spurion is recorded.  The default value is 0.05 AA^-1
 The user should keep in mind what the instrumental resolution really is,
 and modify the values accordingly. Ideally, eventually this program will 
 automatically calculate reasonable resolutions. Currently the program uses
 either 0.05 AA_1 or the q step size for the q tolerance and 
 either 1 meV or the energy step size for the energy tolerance.

 Dialog:
 Current rlv tolerance 0.050 AA^-1.  Enter new value. 0.05
 Current energy  tolerance 1.000 meV?.  Enter new value. 1.

3 b_bump

 b : BUMP! change maximum A4   
 
 	Change the maximum for the spectrometer's angle A4. Defaults to 
 115 degrees.
  
3 f_Flection
 
 f : Sfq^2 for an (hkl) reflection in the scattering plane

	Given that the intensity scaling of the reflections is quite rough use
 the f command to give Sfq^2 directly.  No Lorentz or thermal factors are
 included.  At present only those Sfq^2 which are in scattering plane can be
 calculated. The value is printed to screen and also appears in the
 "notations" section of the "lattice" plot and on the main menu.
 If the requested h,k,l is accidentally not in the scattering plane, a list of 
 the possible q values is printed out.

   	 While SPURION is in the testing phase pay close attention to the
 atomic positions and scattering lengths given in <base>.struct when comparing
 this value of Sfq^2 to those given by other programs or procedures.  Inform
 Tanya Riseman or Carl Adams of discrepancies.  
!
!4  bug
!
!(BUGGY!!) Range too limited. Many arrays getting stomped on?
! main: post cmd_spurion: nspurtot= 0
!h k l of desired reflection? 1 0 1 
! Possible reflections:
!Sf^2( -1, -1,  0)=             absent
!Sf^2(  0,  0, -1)=             absent
!Sf^2(  0,  0,  0)=             absent
!Sf^2(  0,  0,  1)=             absent
!Sf^2(  1,  1,  0)=             absent

3 z_ZoomScanPlots

 z : Zoom spurion energy plot (0,0,0,0 for auto) 

  	On the "lattice" page, select horizontal range for scan points 
 (min=0, max=# of scanpoints) and the vertical range for the higher order 
 spurions' energies. Enter xmin_npts, xmax_npts, ymin_e, ymax_e 
 separated by spaces or commas. Use zeros to have the program use the
 full range by default.

3 r_rescaleLattcPlot

 r : rescale plot (reverse xmin and xmax for left)

	At the prompt enter xmin,xmax,ymin,ymax separated by spaces or commas. 
 
	You may switch to a left-handed coordinate system and spectrometer by
 making xmin larger than xmax.


3 sm_StrucFactorMenu

 sm: Presentation of structure factors sub-menu 

	Modify the presentation of the reciprocal lattice plot on the "LATTICE"
 page. Note: If no lazy-Pulverix input file (*.lpi) is being used, this
 sub-menu is of no use.
 
	Summary of structure factors sub-menu commands. 

4 MENUsnapshot

   The first line is a description of the sub-menu.
  
   The second line are the input files which have been successfully read in.
  
   Each row of the menu has a 2 character option command, a description,
 a logical indicating if the option is true/false, a logical
 indicating if the option is the one most recently selected and a short string
 indicating what numerical values are in use related to the option.
 The two logicals should not be needed by the user.
 The first logical is used to remember the presentation options.
  
Snap shot of the structure factors sub-menu:
 Modify display of Bragg intensities                                     
ceb.buf                   ceb.lpi                                  ceb.<ext.>
 s : Toggle display Bragg intensities                  T F  Sf^2 not shown     
 n : Toggle rep. intensities by circles/numbers        F F  circles            
 c : Toggle rep. intensities by color/grey scale       T T  color              
 z : Rel. circle size                                  F F   1.                
 u : Toggle circle size uniform or vary with Sf^2      F F  uniform            
 l : Toggle show/hide sorting labels                   F F  ABC..cba labels    
 a : Toggle display/hide systematic absences           F F  hide absences      
 g : Toggle  bunching sort by S^2= base^n or +- tol    F F  sort by +- tol     
 t : Select sorting tolerance (+- tol)                 F F      0.007     = tol
 b : Select sorting base: (base^(n-1) < S^2 < base^n   F F                     
 h : HELP!!                                            F F                     
 q : to quit                                           F F                     

4 s_DisplaySf

 s : Toggle display Bragg intensities 
 
 	Can stop displaying the Bragg peak intensities Sf^2 as
 if there was no lazy- Pulverix input file.    

4 n_NumbersOrCircles

 n : Toggle rep. intensities by circles/numbers        

	Label the Bragg peak intensities Sf^2 on the Lattice plot
 by either numbers or by circles. 
 
4 c_colorOrGrey

 c : Toggle rep. intensities by color/grey scale   

	Represent the relative intensity by either a grey scale 
 or a blue-green color scale. Affects both circles and numbers.

4 z_circleSize
	
 z : Rel. circle size  
 
 	A scaling factor for the size of the circles plotted.
 1 is the default size. Greater than 1 makes larger circles.
 Only affects circles, not numbers. 

4 u_uniformCircles

 u : Toggle circle size uniform or vary with Sf^2        

	Circles can be draw with a uniform size or with their radii
 proportional to the Bragg peak's intensity. Only affects circles, not numbers. 
 
4 l_sortingLabels
 l : Toggle show/hide sorting labels   

	The intensity values are sorted. They are optionally
 noted in a key on the right hand size of the page if the 
 main menu item "n" notations is selected. The individual intensities
 are optionally labeled on the plot by a code 'ABC...cba"
 with the largest intensity labeled by "A" and the smallest by "a".
 This command toggles whether the labels are shown on the plot.

4 a_absences

 a : Toggle display/hide systematic absences
 
 	Systematic absences are optionally marked off by green crosses.
   
4 g_logSorting

 g : Toggle  bunching sort by S^2= base^n or +- tol 
 
 	Different Bragg peaks will have the same intensities SF^2, such as 
 (1,0,1) and (1,0,-1). However, Lazy-Pulverix does not return exactly the
 same values. We want to label intensities which are nearly the same
 by the same label. Therefore, we sort the intensities, and those
 which are within tolerance (+- tol) of each other are deemed to be identical.
 This is called the "linear" sorting scheme.
 
 	This command toggles between the default sorting scheme described above
 and one based on a log scale, base b. The log-sorting scheme bunches all
 intensities which are between base^n and base^(n+1) and gives those
 intensities a common label. This is useful when there are many 
 different intensities and one wants to quickly identify those which are large
 or small quickly. This is called the logarithmic sorting scheme. 
   

4 t_sortingTol

 t : Select sorting tolerance (+- tol)
 
 	This is only used  when using a normal "linear" sorting scheme
 has been selected. See the help option g_logSorting (for command "g").
!
! ??? Fill in formula
	 
4 b_sortingBase

 b : Select sorting base: (base^(n-1) < S^2 < base^n

 	This is only used  when using a "logarithmic" sorting scheme
 has been selected. See the help option g_logSorting (for command "g").

4 h_help

 h : HELP!!                    

4 q_quit

 q : to quit sub-menu

3 n_Notations

 n : Toggle display of notations next to plot 

	Notations are optionally placed on the "Lattice" and (eventually)
 the "Scan" pages. Notations include
 1. q-buffer information, shown on the "Lattice" page.
 2. Which important main menu items have been selected, shown on the 
    "Lattice" page.
 3. The labels and intensity circles (grey or colored) for the Bragg peak
    intensities, shown on the "Lattice" page.
    What is shown will depend on selections made in the "sm"
    sub-menu (presentation of structure factors).
! 4. The Lazy-Pulverix input file, shown on the "Scan" page.
 
3 pw_Printout

 pw: printout/change graphics device

	 This is the printout command.  You can change the graphics device from
 the default X-server to either black and white postscript or color
 postscript for either the "lattice" page or the "scan" page.
 The generated PS file have a name based on the q-buffer or data file's name.

	 Unfortunately, PGPLOT can only process one PS file at a time,
 so you must ask for both the "lattice" and the "scan" pages separately.
 Currently, you can run other commands after this "pw" command, and they will
 appear in the PS file. Consequently you MUST close the PS file by either
 selecting another "pw" device number (like 0=XSERVE) or by quiting the program.
 Otherwise, the PS file will not be properly ended.
  
 	If using gray scale, remember that for the white on black X-window, 
 white is most intense but for black on white postscript black is most intense.
 Colors will come out as black on back and white printers.
 
 dialog:
 Device #   =0 for XSERVE (screen, no printout)
            =1 for XWIN (screen, no printout)
            =2 for B&W postscript file: <base>_bw.ps   = lattice plot
            =3 for color postscript file: <base>_cl.ps   = lattice plot
            =4 for B&W postscript file: <base>_scbw.ps = scan plot
            =5 for color postscript file: <base>_sccl.ps = scan plot
  Apologies: PGPLOT can only process one PS "window" at a time.
  To properly close a PS file, a new device must be selected or quit program.
Enter device number (0-5)

!3 obsolete_Circlesize
!
! c : change circ size (- to toggle grayscale,
!     0 tog struc calc)
!
!	By default SPURION gives the relative intensity of the Bragg
! reflections using a grayscale with the indicated linear/log scaling and
! ranges. White is the most intense and black the least intense on the X-win
! display but the opposite in the ps file.  NO Lorentz or thermal factors are 
! included!  Giving a negative value for the circle size will scale the circle
! diameter with the intensity.  A circle size of zero disables the calculation
! of Sfq^2 and systematic absences. See the full help for details of this
! calculation.

!3  obsolete_Units
!
! u : toggle rlu - AA^-1 units
!
!	Default units are reciprocal lattice units given by the lengths of the
! u and v orientation vectors. However notice that the dimensions on the plot
! are really inverse Angstroms so Ewald spheres appear as circles and the
! reciprocal lattice symmetry is preserved.  The u command toggles between rlu
! and AA^-1 units given on the axes depending on whether you are trying to
! identify the reflections or trying to determine the lengths of wavevectors.

3 bw_qbufferWrite

 bw: Write out Q-buffer to a file 
 
 	Outputs the q-buffer variables to <base>.bufout, in same format as 
input q-buffers *.buf.
	
3 gw_Genangles

 gw: generate spectrometer angles

	Another powerful calculational command that reproduces the dry run of
 ICP. Outputs to <base>.icp.
 
 Tanya: I can change the formating of <base>.icp to assist it s usage as input
 to another program, if desired.
 
 Carl Adams:  While SPURION is still in the testing phase it probably makes
 sense to confirm that it agrees with ICP (at least within 0.005 degrees).
 If there are discrepancies contact Tanya Riseman or Carl Adams ASAP 
 and we will fix the problem.  DO NOT BELIEVE the output of SPURION if it does
 not agree with ICP!!  I have included a few things in SPURION to check the 
 validity of the buffer with warnings when appropriate but it may miss things
 that ICP does not.
 
 Matt Woodward: The numbers look OK.

3 h_Help

 h : HELP!!

	Give either a general help/description of SPURION or give details of
 SPURION commands.  Reproduced in the file spurion.hlp

	Details of the behavior of the help() routine:
	 
 	The help file spurion.hlp has a hierarchical tree structure.
 It is an ASCII file, based on the VMS help facility. The first column
 should be reserved for a number character (1-9), indicating the depth of the 
 help topic.

	Type '?' to get a list of help topics at your current level.

	Type 'thistopic' to get the help for a one of the help topics.

	Type 'thistopic subtopic subsubtopic' to skip down the tree quick,
 if you remember the path.

	Type carriage return to go up a help level. Eventually you will
 return to the calling program SPURION.
 
 	You may truncate the help topic to the shortest unique set of
 characters. 
! If it is not unique, all commands which start with it,
! will be shown.
 
3 q_Quit

 q : to quit

!	Note at this time SPURION cannot update the changes you may have made
! to the buffer using the m command.  Just hitting <return> or an unused command
! causes you to close the graphics device, output files, and quit SPURION.  This
! may seem a bit overzealous but SPURION starts and runs so quickly I find it
! practical  Also remember that the output files are overwritten every time so
! rename them if you have result you would like to keep.

	Remember that the output files are may be overwritten if the same 
 base file name is reused, so rename them if you have result you would like 
 to keep them.

2 Background

	This help section discusses background information. 

3 Spectrometer 

3 Bragg

2 Inputfiles

  Input file names will be of the form 
      <base>.buf      (Q buffer from experiment)
      <base>.lpi      (Lazy Pulverix input file)

!	The files required by SPURION are an input "buffer" file
! (sample.buf or by default qbuffer.buf), with the same format as the header 
! of a blah-blah format data file and a Lazy-Pulverix file (LPI)

3 BT
     <base>.bt#   (ICP triple axis data file, #=0-9)
 Works for BT2 presently.
 
*** Expand ************** ????

4 example

The header portion of a data file (pross007.bt2):

'PROSS007.BT2' '12-AUG-2001 12:43' 'Q'    1175000.    6  'NEUT'  105  'RAW'
  Filename         Date            Scan       Mon    Prf  Base   #pts  Type
PrOsS  PrOs4Sb12                                 =20
 60 20 40  2       0  0  0         1  0  0   0.000     0  0  1
 Collimation        Mosaic              Xstal Orientation
     6.283     6.283     6.283    90.000    90.000    90.000
Lattice Parameters in real space
    11.000    -0.250       14.700        3.354   3.354      6.00000   0.00000
    E center  Delta E      EA fixed      M-dsp   A-dsp     Tmp strt   Tmp inc
  1.800   0.000   0.000    0.0000  0.0000  0.0000      0.0000
   Q (hkl scan center)        Delta Q (hkl)            Hfield
    Q(x)    Q(y)    Q(z)     E       T-act    min       Counts
  1.8000  0.0000  0.0000  24.0000  8.00510    5.95          21
  1.8000  0.0000  0.0000  23.7500  8.02280    5.97          26
...
  1.8000  0.0000  0.0000  -2.0000  7.90630    6.36          12

3 BUF
	This section describes the required format of a input q-buffer file.
*** Expand ************** ???

	The program is now better at being able to read in <base>.buf files
 which have had spaces removed or added in the course of hand editing.
 (Hopefully no editing will be necessary after the file created using 
 cut-and paste between windows).  The overall ICP format is required, 
 particularly the colons ":" and equal signs "=" after labels.
 
4 example

 Qbuffer No:  3   Comment: EuMnP  Xtal                                       
 Lattice:  a: 4.1396  b: 4.1396  c: 4.1396  aa: 90.000  bb: 90.000  cc:90.000
 Energy:  EC: 5.0000 ES: 1.000 FE: 14.700 (ANA)  dM= 3.3542  dA= 3.3542
 Space:   HC: 1.0000 KC: 1.0000 LC: 0.0000  HS: 0.0000  KS: 0.0000  LS: 0.0000
 Orient:  (h k l): 1, 1, 0  Angl:  0.000    (h k l)': 0, 0, 1
 Temp/H:  T0:1.2000  Inc-T.00000  Wait:  0  Err:.50  Hld0:  0  Hld:  0  Field
 Time:    Monit: 110000  Prefac:  1  M-typ:TIME  #pts:   11   AMON    POLA FKEY

3 LPI

	This section describes the required format of a lazy PULVERIX
 input file LPI.

	The original lazy-PULVERIX has rather strict fixed format requirements
 for the LPI. We have relaxed them, so that the output from the WWW application
 Lazy can be read, plus additional relaxations so that hand editing is not so
 dangerous. The input of the LPI file is now case insensitive.  Where there is
 free formating reads allowed, parameters may be separated by spaces, commas or
 tabs. Blank parameters are indicated by a comma, e.g. ' ,'.
  
 	Only the first 2 characters of each command are inspected,
 but the read routines expect all the characters to be present, followed by a
 space, then followed by the command's parameters.

	Adapted from http://barns.ill.fr/dif/icsd/lazy_reference.html
	 
4 Title
  Sample title (Required)

  The title is the remainder of the line after the first 6 characters 'TITLE '
  Include for example the chemical formula and diffraction conditions. This 
  title will be used to label the plot.
  
4 COndit
  Experimental conditions (Optional)
  
  The CONDIT line is NOT essential. 

  example: CONDIT CUA1 1.59460 3 80.0 N 2GN N

  FORMAT(3A2,4X,  A4,     F8, F3, F5, 1X,A1, I2,    A2,   1X,A1)
         'CONDIT', SYMWL, WL, TL, TH,  NORM, IMAGE, SYMLP, IANO    

5 CONDIT
   Columns 1- 6  CONDIT    PUNCH CARD LABEL  *CONDIT*                        

5 SYMWL
   Columns  11-14  SYMWL     SYMBOL FOR WAVELENGTH                             
                             ADJUST TO THE LEFT OF THE FIELD.        
                             EXAMPLE                                 
                             CUA1 = COPPER K ALPHA1 RADIATION.       
                             THE LIST OF ALLOWED SYMBOLS IS GIVEN AT 
                             THE END OF THIS DESCRIPTION.            
                             WAVELENGTHS FOR WHICH NO SYMBOL EXIST   
                             MUST BE GIVEN EXPLICITLY IN COLS 15-20. 
                             IF LEFT BLANK CU K ALPHA RADIATION IS   
                                                     ASSUMED.        
                             NEUTRON DIFFRACTION                     
                             LEAVE COLUMNS 11-14 BLANK AND GIVE      
                             VALUE OF WAVELENGTH IN COLUMNS 15-20.   

   Example:  CUA1	is the characteristic wavelength symbol Cu-Ka1.


5 WL
   Columns  15-20  WL        WAVELENGTH IN ANGSTROM                            
                             NEED NOT BE GIVEN IF SYMWL IS SPECIFIED 

   Example:  1.5946	is the wavelength value - only needed if CUA1 blank.
 		If no value is given, CUA1 is assumed.

 W A V E L E N G T H S    (VARIABLE *SYMWL* ON CONDIT CARD)

  THE LINES CONTAIN THE SYMBOLS FOR K ALPHA1, K ALPHA2 AND 
  THE WEIGHTED AVERAGE OF THE K ALPHA RADIATION FOR CHROMIUM, IRON,
  COPPER, MOLYBDENUM AND SILVER. 
  THE WAVELENGTHS IN ANGSTROM ARE GIVEN IN PARENTHESES 

  CRA1 (2.28970)    CRA2 (2.29361)    CR (2.2909)
  FEA1 (1.93604)    FEA2 (1.93998)    FE (1.9373)
  CUA1 (1.54056)    CUA2 (1.54439)    CU (1.5418)
  MOA1 (0.70930)    MOA2 (0.71359)    MO (0.7107)
  AGA1 (0.55941)    AGA2 (0.56380)    AG (0.5608)

5 TL
   Columns  21-25  TL        LOWER THETA -LIMIT OF CALCULATION                 

   Example:  3	is the minimum theta angle. If blank, 0.0 is assumed.
   
5 TH
   Columns  26-30  TH        UPPER THETA -LIMIT OF CALCULATION                 
                             IF LEFT BLANK  TL=0 AND TH=89 DEGREES.  
                             FOR GUINIER CAMERAS TH IS 45 DEGREES    

   Example:  80.0	is the maximum theta angle. If blank, 89.0 is assumed.
	 	(or 45.0 for Guinier cameras).


5 NORM
   Columns     32  NORM      TABULAR REPRESENTATION OF THE POWDER PATTERN.     
                             BLANK   INTENSITIES NORMALIZED TO 1000  
                             A       INTENSITIES NOT NORMALIZED      
                             N       NO TABULAR REPRESENTATION OF    
                                     THE POWDER PATTERN              

   Example:  N	means no tabular listing of the pattern, 
	 	blank means normalize strongest line to 10000,
 		and A means no normalization.

   
5 IMAGE
   Columns  33-34  IMAGE     GRAPHIC REPRESENTATION OF THE POWDER PATTERN.     
                             BLANK    NO GRAPHIC OUTPUT              
                             INTEGER  GRAPHIC OUTPUT OF INTENSITIES  
                                      IN STEPS OF 1/(2*INTEGER) OF   
                                      THETA                          

   Example:  2	means listing in steps of 1/(2*2) degrees theta,
 		while blank means no listing.
   
5 SYMLP
   Columns  35-36  SYMLP     EXPERIMENTAL TECHNIQUE                            
                             DS    DEBYE-SCHERRER                    
                             BLANK POWDER-DIFFRACTOMETER & MONOCHROMATOR
                             NE    NEUTRON DIFFRACTION               
                             GN    GUINIER-DE WOLFF CAMERA           
                             GH    GUINIER-HAEGG CAMERA              
                                   THE FORMULAE FOR THE LORENTZ -    
                                   POLARISATION FACTORS ARE GIVEN    
                                   AT THE END OF THIS DESCRIPTION.   
                              1    NO LP-FACTOR CORRECTION APPLIED   

   Example:  GN	represents the diffraction technique, where:
	 	BLANK means Debye-Scherrer or diffractometer data.
 		NE	means NEutron powder diffractometer.
 		GN	means GuiNier camera.
 		GH	means Guinier-Hagg camera.
 		1	means no Lorentz polarization correction.
 			(Lorentz polarization factors given later).


5 IANO
    Columns    38  IANO      CORRECTION FOR ANOMALOUS DISPERSION (X RAYS ONLY) 
                             BLANK   CORRECTION IS MADE              
                             N       NO CORRECTION IS MADE.          

   Example:  N	means no correction for anomalous dispersion. 
	 	blank means dispersion correction.
 		For ionized atoms (not recommended) no dispersion
 		correction will be made, and no correction will 
 		be made for neutron, synchrotron (yet) nor other 
 		diffractometer data. 

5 notes
	It is recommended to compute all structures with neutral atoms. If
 form factors for ionized atoms are used the programme will not make 
 dispersion corrections.  No dispersion correction will be made for neutron
 diffraction.

	If no CONDIT card is given, copper radiation and Debye-Scherrer
technique is assumed, correction for anomalous dispersion will be made and a 
complete powder pattern will be calculated.

5 lorentz

 Lorentz polarization factors (SYMLP) 
 
 Debye-Scherrer technique
 L =  1.0/(sin(theta)**2*cos(theta))
 P = (1.0+ cos(2*theta)**2)/2.

 Guinier technique
 L =  1.0/(sin(theta)**2*cos(theta)*cos(2*theta-beta))
 P = (1.0+ cos(2*theta)**2*cos(2*alpha)**2)/(1+cos(2*alpha)**2)
 alpha = diffraction angle of monochromator.
 beta  = angle between the normal to the specimen and the 
	direction of the incident beam.

	Note: alpha and beta depend on the geometry of the Guinier camera and
 the d-spacing of the reflecting planes of the monochromator crystal. For
 Guinier cameras other than Guinier-de Wolff or Guinier-Hagg, or for
 monochromator crystals other than quartz, changes in the programme have to be
 made.


4 CEll 
  Lattice constants  (Required)

 example: CELL 4.5678, 5.6789 16.7890, 90 122.3, 90

 Free format (separated by spaces, tabs or commas)
		'CELL', A, B*, C*, Alpha*, Beta*, Gamma*

	 Note: Items (*) which may be left blank, must use a comma to indicated
 that the item is blank unless they are at the end of the line. See help items
 below for the situations in which items may be left out.

	A, B, and C are lattice parameters in angstroms.
	
	Alpha, Beta, Gamma are the lattice angles in degrees.
	 		
5 Cubic
  Omit B,C,ALPHA,BETA,GAMMA  

5 Hexagonal 
 Omit B,ALPHA,BETA, and set GAMMA=120.
 
5 Rhombohedra
 	Rhombohedral cells should be calculated on Hexagonal axes. 
 If Rhombohedral axes are required, the structure must be described in the 
 Triclinic system.
 
5 Tetragonal 
 Omit B,ALPHA,BETA,GAMMA 

5 Orthorhombic
 Omit ALPHA,BETA,GAMMA

5 Monoclinic
  Omit ALPHA,GAMMA 

 
4 SPcgr 
  Space group (Required unless LAtice and SYmtry are used.)

  Free format

 example: SPCGRP P M N A

 example: SPCGRP P 21/C

	The list of permitted symbols is given below, sorted by the lattice
 symmetry. No other symbols are permitted. Do NOT include the * preceding some
 of the symbols. The * indicates centrosymmetric space groups which have been
 described with several settings. The programme generates only the setting with
 the centre of symmetry at the origin of the unit cell. Note that instead of
 using the SPCGRP symbol, you may use the explicit space group operators. For
 non-standard settings, LATICE  and SYMTRY lines must be used.

5 rules
  Hermann Mauguin symbol for the space group adjust to the left of the field.

 Rules for coding:

 * Symmetry operators are separated by a slash or by a blank.
 * The bar operation is coded as minus *-*.
 * Screw axes are given by two integers that are not separated by a blank.

 EXAMPLES: 
 	P B C N
	P 21/C
	P -3 
	
5 warning

	For all other symbols the programme may generate wrong equipoints
without error messages. Please check the listing  after running the programme.
For non standard space group settings SYMTRY- AND LATICE- cards must be used.

5 notes

	For centro-symmetric groups, the programme assumes the setting 
 with the centre at the origin.

	For R-space groups, the hexagonal setting is assumed R-space 
 groups with rhombohedral axes must be simulated using LATICE and SYMTRY 
 lines corresponding to a triclinic description.

	Do NOT include the * preceding some of the symbols. The * indicates
 centrosymmetric space groups which have been described with several settings.
 The programme generates only the setting with the centre of symmetry at the
 origin of the unit cell. Note that instead of using the SPCGRP symbol, you may
 use the explicit space group operators (SYMTRY command).

5 TRICLINIC
  P 1          P -1

5 MONOCLINIC
  P 2          P 21         C 2          P M          P C
  C M          C C          P 2/M        P 21/M       C 2/M
  P 2/C        P 21/C       C 2/C

 The equivalent positions generated from these symbols correspond 
 to the monoclinic setting with the b-axis unique (alpha=gamma=90)

5 ORTHORHOMBIC
  P 2 2 2      P 2 2 21     P 21 21 2    P 21 21 21   C 2 2 21
  C 2 2 2      F 2 2 2      I 2 2 2      I 21 21 21   P M M 2
  P M C 21     P C C 2      P M A 2      P C A 21     P N C 2
  P M N 21     P B A 2      P N A 21     P N N 2      C M M 2
  C M C 21     C C C 2      A M M 2      A B M 2      A M A 2
  A B A 2      F M M 2      F D D 2      I M M 2      I B A 2
  I M A 2      P M M M     *P N N N      P C C M     *P B A N
  P M M A      P N N A      P M N A      P C C A      P B A M
  P C C N      P B C M      P N N M     *P M M N      P B C N
  P B C A      P N M A      C M C M      C M C A      C M M M
  C C C M      C M M A     *C C C A      F M M M     *F D D D
  I M M M      I B A M      I B C A      I M M A

	Do NOT include the * preceding some of the symbols.

5 TETRAGONAL
  P 4          P 41         P 42         P 43         I 4
  I 41         P -4         I -4         P 4/M        P 42/M
 *P 4/N       *P 42/N       I 4/M       *I 41/A       P 4 2 2
  P 4 21 2     P 41 2 2     P 41 21 2    P 42 2 2     P 42 21 2
  P 43 2 2     P 43 21 2    I 4 2 2      I 41 2 2     P 4 M M
  P 4 B M      P 42 C M     P 42 N M     P 4 C C      P 4 N C
  P 42 M C     P 42 B C     I 4 M M      I 4 C M      I 41 M D 
  I 41 C D     P -4 2 M     P -4 2 C     P -4 21 M    P -4 21 C
  I -4 M 2     P -4 C 2     P -4 B 2     P -4 N 2     P -4 M 2
  I -4 C 2     P -4 2 M     I -4 2 D     P 4/M M M    P 4/M C C
 *P 4/N B M   *P 4/N N C    P 4/M B M    P 4/M N C   *P 4/N M M
 *P 4/N C C    P 42/M M C   P 42/M C M  *P 42/N B C  *P 42/N N M
  P 42/M B C   P 42/M N M  *P 42/N M C  *P 42/N C M   I 4/M M M
  I 4/M C M   *I 41/A M D  *I 41/A C D

	Do NOT include the * preceding some of the symbols.

5 TRIGONAL
  P 3          P 31         P 32         R 3          P -3
  R -3         P 3 1 2      P 3 2 1      P 31 1 2     P 31 2 1
  P 32 1 2     P 32 2 1     R 3 2        P 3 M 1      P 3 1 M
  P 3 C 1      P 3 1 C      R 3 M        R 3 C        P -3 1 M
  P -3 1 C     P -3 M 1     P -3 C 1     R -3 M       R -3 C

 Note: All R-space groups refer to the hexagonal setting.

5 RHOMBOHEDRAL
	Rhombohedral cells should be calculated on Hexagonal axes.  If
 Rhombohedral axes are required, the structure must be described in the
 Triclinic system.
 
5 HEXAGONAL
  P 6          P 61         P 65         P 62         P 64
  P 63         P -6         P 6/M        P 63/M       P 6 2 2
  P 61 2 2     P 65 2 2     P 62 2 2     P 64 2 2     P 63 2 2
  P 6 M M      P 6 C C      P 63 C M     P 63 M C     P -6 M 2
  P -6 C 2     P -6 2 M     P -6 2 C     P 6/M M M    P 6/M C C
  P 63/M C M   P 63/M M C

5 CUBIC
  P 2 3        F 2 3        I 2 3        P 21 3       I 21 3
  P M 3       *P N 3        F M 3       *F D 3        I M 3
  P A 3        I A 3        P 4 3 2      P 42 3 2     F 4 3 2
  F 41 3 2     I 4 3 2      P 43 3 2     P 41 3 2     I 41 3 2
  P -4 3 M     F -4 3 M     I -4 3 M     P -4 3 N     F -4 3 C
  I -4 3 D     P M 3 M     *P N 3 N      P M 3 N     *P N 3 M
  F M 3 M      F M 3 C     *F D 3 M     *F D 3 C      I M 3 M
  I A 3 D 

	Do NOT include the * preceding some of the symbols.

4 ATom
  Atom identifier and coordinates (Required)
  
  Free format
		'ATOM ' ELEMT, IDE*, X, Y, Z, BTEMP*, FOCCU*    

	 Note: Items (*) which may be left blank, must use a comma to indicated
 that the item is blank unless they are at the end of the line. See help items
 below for the situations in which items may be left out.

 example: ATOM CA 3 0.3333 0.6667-0.512 0.5 1.0

 example: ATOM CA 3 1/3,2/3,0.512 1/2 1

 example: ATOM CA2+ 4 1/3,2/3,0.512 1/2 1

5 ELEMT
     Symbol of element and ionisation state.

  Only listed symbols listed an be given.   

  Examples: 
  	CA   symbol for calcium(neutral)
	CA2+ symbol for calcium(ionized)
  
	Do NOT include the asterisk preceding an atom symbol. This asterisk
 indicates atom identifiers that are allowed for both X-ray and neutron
 diffraction.

	All other symbols are allowed for X-ray diffraction only.

	Atom symbols followed by a point have a special meaning (see below).

	In case of X-ray diffraction, use neutral atoms unless you know exactly
 what you want to calculate.

6 Symbols

  *AC    *C     *DY    *HE     LU3+   NP4+  *PU     SI.    TM3+
   AC3+   C.     DY3+  *HF    *MG     NP6+   PU3+   SI4+  *U   
  *AG    *CA     ....   HF4+   MG2+   ....   PU4+   SM     U3+ 
   AG1+   CA2+  *ER    *HG    *MN    *O      PU6+   SM3+   U4+ 
   AG2+  *CD     ER3+   HG1+   MN2+   O1-    ....  *SN     U6+ 
  *AL     CD2+  *EU     HG2+   MN3+   O2-.   RA     SN2+   ....
   AL3+  *CE     EU2+  *HO     MN4+  *OS     RA2+   SN4+  *V   
   AM     CE3+   EU3+   HO3+  *MO     OS4+  *RB    *SR     V2+ 
  *AR     CE4+   ....   ....   MO3+   ....   RB1+   SR2+   V3+ 
  *AS     CF    *F      I      MO5+  *P     *RE     ....   V5+ 
   AT    *CL     F1-    I1-    MO6+   PA    *RH    *TA     ....
  *AU     CL1-  *FE    *IN     ....  *PB     RH3+   TA5+  *W   
   AU1+   CM     FE2+   IN3+  *N      PB2+   RH4+  *TB     W6+ 
   AU3+  *CO     FE3+  *IR    *NA     PB4+   RN     TB3+   ....
   ....   CO2+   FR     IR3+   NA1+  *PD    *RU    *TC    *XE  
  *B      CO3+   ....   IR4+  *NB     PD2+   RU3+  *TE     ....
  *BA    *CR    *GA     ....   NB3+   PD4+   RU4+  *TH    *Y   
   BA2+   CR2+   GA3+  *K      NB5+   PM     ....   TH4+   Y3+ 
  *BE     CR3+  *GD     K1+   *ND     PM3+  *S     *TI    *YB  
   BE2+  *CS     GD3+   KR     ND3+   PO    *SB     TI2+   YB2+
  *BI     CS1+  *GE     ....  *NE    *PR     SB3+   TI3+   YB3+
   BI3+  *CU     GE4+  *LA    *NI     PR3+   SB5+   TI4+   ....
   BI5+   CU1+   ....   LA3+   NI2+   PR4+  *SC    *TL    *ZN  
   BK     CU2+  *H     *LI     NI3+  *PT     SC3+   TL1+  *ZN2+
  *BR     ....   H.     LI1+  *NP     PT2+  *SE     TL3+  *ZR  
   BR1-   D.     H1-   *LU     NP3+   PT4+  *SI    *TM     ZR4+

6 Special

 Symbols with special meaning (indicated by a point '.'):
   H.		hydrogen HF scattering factor
   C.		carbon HF scattering factor
   SI.		silicon HF scattering factor
   D.		deuterium HF scattering factor
   O2-.		taken from Acta Cryst. Vol.19, P.486(1965)

5 IDE
	Sequence number or atom label. (May be left blank.) 
	

5 XYZ
 X, Y, or Z coordinate.

	Only coordinates between -1.and+1. are allowed.
 Fractions may be given as integers separated by a slash 

 example:
		ATOM   H    1/3     2/3    0.512
	is equivalent to 
		ATOM   H    .33333 .666667 0.512

5 BTEMP
 Debye-Waller factor

	If left blank no temperature factor correction will be made.   

5 FOCCOU
 Occupation factor   
 
	This factor is usually 1 (=full occupancy of the site) but it may be
 smaller in disordered structures. If left blank full occupancy will be
 assumed.

4 LAtice
  Optional
  
 FORMAT(3A2,2X,A1,2X,A1)
        'LATICE ' ISYMCE, SYMBR 
 example: LATICE A P

 ISYMCE   CENTER OF SYMMETRY AT ORIGIN 
          C   YES (CENTRIC)		A   NO (ACENTRIC)

 SYMBR    BRAVAIS LATTICE INDICATOR
	  P   PRIMITIVE      		A   A CENTERED 
	  I   BODY CENTERED		B   B CENTERED
	  R   RHOMBOHEDRAL		C   C CENTERED
	  F   FACE CENTERED		BLANK   PRIMITIVE 
 
  * For Trigonal P-space groups, use P with the hexagonal setting. 
  * For R-space groups, use R with an hexagonal cell (the programme assumes
    the standard obverse setting) or use P with a rhombohedral cell and give
    a, b, c and all angles on the cell card.
  * If no SPCGRP nor LATICE line is given, a primitive acentric cell is assumed.

4 SYmtry 
  Optional (but requited if SYMTRY lines are given).

  free format
  
 example: SYMTRY X, 1/2-Y, 1/2+Z

	 Equivalent positions line is in free format with x,y,z separated by
 commas.

	For centrosymmetric cells (ISYMCE=C in LATICE), give only one of the
 two centro-symmetrically related positions.

	For I-, R-, F-, A-, B- and C- cells (SYMBR=I,R,F,A,B OR C in LATICE),
 give only one of the positions related by centering.
 
	If no SYMTRY command is given, X,Y,Z is automatically assumed, however
 if SYMTRY commands are given then the X,Y,Z position must be included.
 
	You may use the Bilbao Space Group Generator to obtain these space
 group generators (see http://www.cryst.ehu.es/cryst/get_gen.html).

4 ENd
  Required

  END (This must be the last line for each structure set).


4 FInish
  Required (but a bit redundant, since only do 1 material.)  

	Note: This command must come after the last end command. 
 It initiates execution of the programme.

4 example

TITLE  CeB6
CONDIT        1.55                NE
CELL         4.1396
SPCGRP    p m -3 m
atom   CE 1     0               0       0       0 
ATOM   B,  ,    0.1993, 1/2,    1/2,     ,      0.94
END
FINISH
 

2 Outputfiles

  Output file names will be of the form 
     <base>.struct   (Structure information, based on Lazy-Pulverix)
     <base>.spur     (Spurion information)
     <base>.log      (Log file, in case program fails)
     <base>.debug    (Temporary debugging info)

  Optional output file names will be of the form 
     <base>.bufout   (Optional output Q buffer from this program)
!     <base>.lpiout   (Optional output Lazy-Pulverix input file)
     <base>.icp      (Optional ICP dry run, contains spect angles)
     <base>_bw.ps    (Optional B&W postscript file, lattice plot)
     <base>_cl.ps    (Optional color postscript file, lattice plot)
     <base>_scbw.ps  (Optional B&W postscript file, scan plot)
     <base>_sccl.ps  (Optional color postscript file, scan plot)

!	This section describes the output files created by SPURION
! and hopefully describes what good thay are!
!
!3 spurion_out
!
! spurion.out 	(always created)
! 
!3 structinfo_out
!
! structinfo.out (always created)
!
!3 outbuffer
!
!  sample.obuf optionally created by Write command, with your choice of
!  file name.
!
!3 fort_2
!
!  fort.2 is created by mistake, since no open statement.
!  (needs correcting.)
!
!3 core
!
!  Program needs more debugging.
!
!3 temporary
!
!   There are some temporary files that are created and automatically deleted.
!   
!

2 Warnings
	Terse warnings appear on the second line of the main menu and also 
 appear in red on both the "lattice" page and the "scan" page. 
 Currently there are 4 separate kinds of warnings, nearly all of which
 are due to logical inconsistencies in the values in the q-buffer in
 memory, either as it was read in originally or subsequently modified. 
  1. The scattering q is out of the scattering plane
    or the scattering triangle can not be closed
    or there is some problem with with calculating k_f.
  2. There is no item in the q-buffer which is stepped in the scan.
    Normally, either q, the energy or the temperature is stepped. 
  3. The number of steps in the scan is either zero or larger than the 
    array sizes in the program.
  4. Miscellaneous other warnings, involving nonsensical lattice angles and
    lattice parameters, or data files producing read errors.
