HKLPLOT (CCP4: Supported Program)

NAME

hklplot - plots a precession photo from an HKL data file

SYNOPSIS

hklplot hklin foo[.mtz] plot foo[.plt]
[Keyworded input]

DESCRIPTION

This program plots a simulated precession photograph from an HKL file input, and gives the percentage of the total reflections in the file for each (sin (theta)/lambda)^2 range. hklplot can also generate a reciprocal lattice pattern for any cell and spacegroup (which can be useful for teaching).
The output is a plot84 metafile, which can be plotted with xplot84driver or pltdev.

KEYWORDED INPUT

The various data control lines are identified by keywords, those available being:

ANOM, BINS, CELL, END, LABIN, LIST, NSPGROUP, PROJECTION, RESOLUTION, SCALE, SIGMA, SQUARE, SYMBOL, TITLE, ZONE

TITLE <title>

<title> is a title for plot.

SYMBOL <num>

<num> is symbol number. See Plot84 writeup. Default is a diamond shape.

RESOLUTION [ <dmin> ] <dmax>

One or two numbers. Resolution limits either as 4(sin(theta)/lambda)^2 or in Angstroems. If only one number is supplied, this is taken to be the high resolution cut-off. Either order.

SQUARE

Input F's to be squared before plotting.

ZONE <zone1> [ <zone2> ... ]

zone definitions: e.g.
ZONE h0l h1l 0kl

BINS <bins>

<bins> is the number of bins for analysing completeness.

NSPGROUP <Number> | <Name>

Spacegroup Number or Name. It is possible to over-ride the SpaceGroup in the MTZ file. Not recommended!

SIGMA <nsig>

An <nsig>*SIGMA cutoff for reflections is applied. The default is no cut-off applied.

PROJECTION <ih> <ik> <il> <projht> <prjlim>

Plot the layer of reciprocal space perpendicular to <ih> <ik> <il> and within reciprocal distance <projht> +/-<prjlim> from (0 0 0). This is useful for looking for lost 3 fold axes etc..
ZONE and PROJECTION cards are mutually exclusive.

LIST

all reflections plotted are listed to log file.

ANOM POS | NEG

POS(itive) or NEG(ative). Anomalous measurements for F+(hkl) or F-(hkl) plotted.

BEWARE - this does NOT plot a true precession image with the F(+) and F(-) in the correct part of reciprocal space. It will plot two near identical sections which can be overlapped to look for differences.

SCALE <scale>

By default, reflections are automatically scaled to the Largest F in the file. But this automatic scaling can result in many very insignificant spots... If <scale> is given all symbols are scaled up or down by <scale>. All symbols greater than maximum are scaled to the maximum size.

LABIN <program label>=<file label> ...

Change labels in the input file to match those expected by the program, which needs F=... and SIGF=...

CELL <a> <b> <c> [ <alpha> <beta> <gamma> ]

Useful if you want to generate the reciprocal lattice pattern (I use it for illustrating spacegroups).

END

last card.

EXAMPLE


hklplot 
hklin  {$SCRATCH}mary2.mtz 
<< END-mtzprec
RESO 10 5.00
BINS  10
ZONE 0kl h0l hk0 1kl h1l hk1 
TITLE w89f c6 test
NSPGRP 16
SCALE 0.5 
SYMB 15
LABI F=FP SIGF=SIGFP 
END   
END-mtzprec

AUTHOR

Eleanor Dodson November 1991