The Gnu Xtal System User's Manual
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3.48. POWGEN: Powder pattern graphics

 -----------PATTERN SPECIFIC ----------------
limitsset powder pattern limits and step size
wavlenset wavelength and polarization ratio
zeroset zero point corrections
backgrspecify parameters for background function
peakfdefine a learned (experimental) peak shape function
peakshenter experimental peak shape values
exclttexclude zones of the powder pattern
 -----------PHASE SPECIFIC ----------------
phasespecify id and scale factor of a new phase
peakselect peak shape function for this phase
hwidthspecify halfwidth parameters
pasymmspecify asymmetry parameters
orientspecify preferred orientation parameters
selectselect subset of atoms in bdf
 -----------PAGE LAYOUT ----------------
*layoutSet page size orientation and margins
 -----------BLOCK SPECIFIC ----------------
blockSet block position on multi graph page
blkbrdSet block border attributes
graphSet style of graph in this block
*exclrGraphical treatment of exclusion regions
hklbarMarker attributes for reflection positions
axisSet attributes for axes
axslabLabel axes for graph
*tickmkControl tick mark quantities
gridControl background grid lines
gtitleControl attributes of title text
titextSet Title for this graph block
*legendControl attributes of the graph legend
traceSet attributes of traces to display
trctxtset trace labels for this graph block

POWGENOptionCodeArgActionDefault
 graphical interface mode ng  no graphical interfaceyes
 input RIETVD powder file pot  reads .pot file.pot
 input ADDPAT powder file pat  reads .pat file.pot
 auxilliary powder file ap xxx reads auxilliary powder filenone
 apply dispersion in calc nd  No application dispersionyes
 peak span in halfwidths ps n reflection contribution width3;n=12
 file adjusted params pc  create .pch file(s)no
 Points to skip in powder sk n step size of n powder points1
 relative interface dimension [a] sc n Set window to n% of screen0.9
 Set colormap parameters cm b s 0<brightness<1,0<saturation<1.5 1.
 arrangement of multiple graphs ho  Horizontally optimisedli
   vo  vertically optimised 
   li  literal placement 
   as  as specified 
Notes:
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.

3.48.1. PATTERN SPECIFIC CONTROL LINES

limits1minimum two theta of pattern data processed 
 2maximum two theta of pattern data processed 
 3two theta step size of pattern data processed 

wavlen1Wavelength alpha11.540598
 2wavelength alpha20.0
 3alpha2/alpha1 intensity ratio0.0
 4polarisation ratio.915
 5radiation type (xray ,electron, neutron or synchr)xray
 6fixed divergence slit (0/1=fix/var)fixed
 7data lp corrected (0/1=no/yes)no

zero1-2two theta zero correction factors z1 and z2in the correction expression2theta(corrected) = 2theta(measured) + z1 + z2*2theta 

backgr1-5polynomial 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) 

peakf1identification number of learned peak shape function to follow1

peaksh1ri (values for the learned peak shape function) 
 2fsi 
 3fai 
 4dfsi 
 5dasi 

excltt1minimum two theta value to be excluded from refinement: zone 1 
 2maximum two theta value to be excluded from refinement: zone 1 
 3-4min/max two theta for exclusion zone 2 
 5-min/max pairs for up to 10 exclusion zones 

3.48.2. PHASE SPECIFIC CONTROL LINES (one set per phase)

phase1compound ID of phase (to identify archive files)current compid
 2scale factor for this phase1.0

peak1one 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
 2peak span value (in halfwidths) for this shape function12.
 3mixing parameter z in the pseudo-Voigt function:1.0
  f = z * gaussian part + (1-z) * lorentzian part 

hwidth1-3halfwidth parameters u,v,w used in the expression 
  half width = 0.5*sqrt(u + v*tan(theta) + w*(tan(theta))**2) 

pasymm1-2peak asymmetry correction parameters x and y 
  used in the expression peak asymm = x + y * 2theta 

orient1preferred orientation factor 
 2-4preferred orientation vector (U,V,W) 

select1-atom label *or* atom type symbol *or* 
  atom sequence (labels separated by a '/') 

3.48.3. PAGE DESCRIPTION CONTROL LINES (one set per graph)

layout [a] Specify page size, orientation and margins and choose scale units 
Notes:
a. This command line option is currently not supported

3.48.4. GRAPH SPECIFIC CONTROL LINES (one set per graph)

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

blkbrd1block border colour 
 2block border line width 
 3block border line style 
 4dash line style dash length 
 5dash line style break length 

graph1specify type of graph for this block [a] lin linear 
    log logarithmic 
    sqrt square root 
 2x origin in block   
 3y origin in block   
 4width of graph   
 5height of graph   
 6aspect ratio of graph   
 7boxed   
Notes:
a. only lin is supported

exclr [a]1phaseid 
 2line 
 3artificial value to set y in this exclusion region 
Notes:
a. This command line option is currently not supported

hklbar [a]1display hkl reflection position markers 
 2-3min,max 2theta of markers to display 
 4-5min,max intensity of markers to display 
Notes:
a. This command line option is currently not supported but is available from within the graphics interface

axis1 x or y  
 2-3min, max values to plot for graph 
 4axstop/axisBOT 
 5axlabelsize 
 6axlabxpos 
 7axlabypos 
 8axlabangl 
 9ticlab top/bot/tab 
 10decimal places in text 
 11text centered on digit 
 12displacement of label by x 
 13displacement of label by y 
 14ticlabsize 

axslab1 x (abscissa) or y (ordinate) 
 2label for ordinate or abscissa 

tickmk [a]1 x or y  
 2size of tick 
 3length 
 4line width 
 5smallest spacing 
Notes:
a. This command line option is currently not supported

grid1display x axis grid lines yes / no yes
 2display y axis grid lines yes / no yes
 3X axis frac 
 4Y axis frac 
 5Num horizontal grid lines 
 6NUM vertical grid lines 
 7colour 
 8line style 

gtitle1x origin of graph title 
 2y origin of graph title 
 3angle of graph title text 
 4size of graph title text 
 5colour of graph title text 

titext1The graph title text 

legend [a]1display yes / no yes
 2boxed 
 3shadowed 
 4x orig of legend box 
 5y orig of legend box 
 6width of legend box 
 7height of legend box 
 8aspect ratio of legend box 
 9text size of legend 
    
Notes:
a. This command line option is currently not supported

trace1trace identifier [a] 
 2trace color 
 3x displacment of trace on graph 
 4y displacement of trace on graph 
 5auxilliary trace scale factor, for plotting 
 6divide trace intensity by sigma 
 7line style 
 7line dash length 
 8line break length 
 9marker style 
 10apply artificial level for low angle null data (yes/no) 
 11y value to set low angle null data 
 12apply artificial level for high angle null data (yes/no) 
 13y value to set high angle null data 
 14Y value to setfor intermediate null data 
Notes:
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

trctxt1trace identifier (see above) 
 2new label for trace 

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