POWGEN : Powder pattern graphics

  -----------PATTERN SPECIFIC----------------
limits set powder pattern limits and step size
wavlen set wavelength and polarization ratio
zero set zero point corrections
backgr specify parameters for background function
peakf define a learned (experimental) peak shape function
peaksh enter experimental peak shape values
excltt exclude zones of the powder pattern
  -----------PHASE SPECIFIC ----------------
phase specify id and scale factor of a new phase
peak select peak shape function for this phase
hwidth specify halfwidth parameters
pasymm specify asymmetry parameters
orient specify preferred orientation parameters
select select subset of atoms in bdf
  -----------PAGE LAYOUT ----------------
*layout Set page size orientation and margins
  -----------BLOCK SPECIFIC ----------------
block Set block position on multi graph page
blkbrd Set block border attributes
graph Set style of graph in this block
*exclr Graphical treatment of exclusion regions
hklbar Marker attributes for reflection positions
axis Set attributes for axes
axslab Label axes for graph
*tickmk Control tick mark quantities
grid Control background grid lines
gtitle Control attributes of title text
titext Set Title for this graph block
*legend Control attributes of the graph legend
trace Set attributes of traces to display
trctxt set trace labels for this graph block

POWGEN Option Code Arg Action Default
  graphical interface mode ng   no graphical interface yes
  input RIETVD powder file pot   reads .potfile .pot
  input ADDPAT powder file pat   reads .patfile .pot
  auxilliary powder file ap xxx reads auxilliary powder file none
  apply dispersion in calc nd   No application dispersion yes
  peak span in halfwidths ps n reflection contribution width 3;n=12
  file adjusted params pc   create .pchfile(s) no
  Points to skip in powder sk n step size of n powder points 1
  list reflections pr n   all
  relative interface dimension [a] sc n Set window to n% of screen 0.9
  Set colormap parameters cm b s 0<brightness<1,0<saturation<1 .5 1.
  arrangement of multiple graphs ho   Horizontally optimised li
    vo   vertically optimised  
    li   literal placement  
    as   as specified  

[a] See also the xtalrc file in the XTALHOME directory. It can be coppied to the $HOME/.xtalrc file and modified on a per user basis.

PATTERN SPECIFIC CONTROL LINES

limits 1 minimum two theta of pattern data processed  
  2 maximum two theta of pattern data processed  
  3 two theta step size of pattern data processed  

wavlen 1 Wavelength alpha1 1.540598
  2 wavelength alpha2 0.0
  3 alpha2/alpha1 intensity ratio 0.0
  4 polarisation ratio .915
  5 radiation type (xray ,electron, neutron or synchr) xray
  6 fixed divergence slit (0/1=fix/var) fixed
  7 data lp corrected (0/1=no/yes) no

zero 1-2 two theta zero correction factors z1 and z2in the correction expression2theta(corrected) = 2theta(measured) + z1 + z2*2theta  

backgr 1-5 polynomial coefficients b(1) to b(5) to describe backgroundas the expression ybg = b1 + b2*2t + b3*(2t)**2 + .....i.e. ybg = sum(j) \(b(j) * (2theta)**(j-1)\) (values included in pattern file will be ignored)  

peakf 1 identification number of learned peak shape function to follow 1

peaksh 1 ri (values for the learned peak shape function)  
  2 fsi  
  3 fai  
  4 dfsi  
  5 dasi  

excltt 1 minimum two theta value to be excluded from refinement: zone 1  
  2 maximum two theta value to be excluded from refinement: zone 1  
  3-4 min/max two theta for exclusion zone 2  
  5- min/max pairs for up to 10 exclusion zones  

PHASE SPECIFIC CONTROL LINES (one set per phase)

phase 1 compound ID of phase (to identify archive files) current compid
  2 scale factor for this phase 1.0

peak 1 one of the following to define the peak shape  
    v for pseudo-Voigt (x = variable)  
    g for Gaussian (x=1)  
    l for Lorentzian (x=0)  
    n=number of learned peak shape function (defined with peakf) v
  2 peak span value (in halfwidths) for this shape function 12.
  3 mixing parameter z in the pseudo-Voigt function: 1.0
    f = z * gaussian part + (1-z) * lorentzian part  

hwidth 1-3 halfwidth parameters u,v,w used in the expression  
    half width = 0.5*sqrt(u + v*tan(theta) + w*(tan(theta))**2)  

pasymm 1-2 peak asymmetry correction parameters x and y  
    used in the expression peak asymm = x + y * 2theta  

orient 1 preferred orientation factor  
  2-4 preferred orientation vector (U,V,W)  

select 1- atom label *or* atom type symbol *or*  
    atom sequence (labels separated by a '/')  

PAGE DESCRIPTION CONTROL LINES (one set per graph)

layout [a]   Specify page size, orientation and margins and choose scale units  

[a] This command line option is currently not supported

GRAPH SPECIFIC CONTROL LINES (one set per graph)

block [a] [b] 1 number 1 ...16  
  2 nodisp?  
  3 block x grid position (on 9x9) 5
  4 block y grid position (on 9x9) 5
  5 graph x origin position  
  6 graph y origin position  
  7 block width  
  8 block height  
  9 block aspect ratio  

[a] should be the first line of a block specific instructions

[b] If the number is absent on the first block line, all control lines up till the next block line are applied to all blocks

blkbrd 1 block border colour  
  2 block border line width  
  3 block border line style  
  4 dash line style dash length  
  5 dash line style break length  

graph 1 specify type of graph for this block [a] lin linear  
      log logarithmic  
      sqrt square root  
  2 x origin in block      
  3 y origin in block      
  4 width of graph      
  5 height of graph      
  6 aspect ratio of graph      
  7 boxed      

[a] only lin is supported

exclr [a] 1 phaseid  
  2 line  
  3 artificial value to set y in this exclusion region  

[a] This command line option is currently not supported

hklbar [a] 1 display hkl reflection position markers  
  2-3 min,max 2theta of markers to display  
  4-5 min,max intensity of markers to display  

[a] This command line option is currently not supported but is available from within the graphics interface

axis 1 x or y  
  2-3 min, max values to plot for graph  
  4 axstop/axisBOT  
  5 axlabelsize  
  6 axlabxpos  
  7 axlabypos  
  8 axlabangl  
  9 ticlab top/bot/tab  
  10 decimal places in text  
  11 text centered on digit  
  12 displacement of label by x  
  13 displacement of label by y  
  14 ticlabsize  

axslab 1 x (abscissa) or y (ordinate)  
  2 label for ordinate or abscissa  

tickmk [a] 1 x or y  
  2 size of tick  
  3 length  
  4 line width  
  5 smallest spacing  

[a] This command line option is currently not supported

grid 1 display x axis grid lines yes / no yes
  2 display y axis grid lines yes / no yes
  3 X axis frac  
  4 Y axis frac  
  5 Num horizontal grid lines  
  6 NUM vertical grid lines  
  7 colour  
  8 line style  

gtitle 1 x origin of graph title  
  2 y origin of graph title  
  3 angle of graph title text  
  4 size of graph title text  
  5 colour of graph title text  

titext 1 The graph title text  

legend [a] 1 display yes / no yes
  2 boxed  
  3 shadowed  
  4 x orig of legend box  
  5 y orig of legend box  
  6 width of legend box  
  7 height of legend box  
  8 aspect ratio of legend box  
  9 text size of legend  
       

[a] This command line option is currently not supported

trace 1 trace identifier [a]  
  2 trace color  
  3 x displacment of trace on graph  
  4 y displacement of trace on graph  
  5 auxilliary trace scale factor, for plotting  
  6 divide trace intensity by sigma  
  7 line style  
  7 line dash length  
  8 line break length  
  9 marker style  
  10 apply artificial level for low angle null data (yes/no)  
  11 y value to set low angle null data  
  12 apply artificial level for high angle null data (yes/no)  
  13 y value to set high angle null data  
  14 Y value to setfor intermediate null data  

[a] valid trace identifiers are TTH OBS SIG BAK CAL DEL and for up to ten phases PH1 PH2 PH3 PH4 PH5 PH6 PH7 PH8 PH9 PH0

trctxt 1 trace identifier (see above)  
  2 new label for trace  


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