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For dos/windows operating systems the following programs can be used in addition.
Note the required file format in the following example:
{ this is a test file the fileheader is enclosed in brackets then there follow some columns (up to 30) "1-3" or "a-c" of data} 1 2.3 3.145
3 2.5 3.1451
4 2.7 3.1457
5 3 3.1458
In order to manipulate such files you have the following commands available:
1. FOR GRAPHICAL DISPLAY AND PRINTING:
VIEW *.* 13 - means view columns 1 vs.3, add option /c if you
want to continue without typing anything after
the graph has been viewed, you can view also more
than one file by typing view *.* ij *.* ij ...)
after running view there is created a batch viewprn.bat
which can be started to create automatically
a postscript file of the viewed data (it uses
the programs PRINTF,GRAPH and PLOT described below)
points can be deleted - then the program view
creates a file delpoint.del, which contains the
new data set.
GRAPH [xaxis=axistext] [yaxis=axistext]
- makes the scales and the axis TITLES (axistext ...) in the postscript file graph.ps ... remember only when the option /s is added the postscript file is finished using the 'showpage' command you MUST have defined dos variables minx maxx miny maxy (range of graph) and locx locy heigth width (location and size of the GRAPH (in mm))
PLOT *.* 13 [size=7] [xbars=4] [ybars=5] [symbol=a(or 0 for empty circle
. for full circel or - for line)] [/s]
- the example plots data stored in file *.* xaxis
is column1 yaxis is column 3 symbols are 'a' (or circle
or lines) with size column7 using column 4 for the
x-errorbars and col5 for y-errorbars to the postscript
file plot.ps ... remember only when the option /s is
added the postscript file is finished using the
'showpage' command you must have defined dos variables
minx maxx miny ymaxy (range of plot) and locx locy
heigth width (location and size of the plot (in mm))
use program graph to create the scales for such a plot "
the filename of the text is just written, where the
cursor is located on the postskript page
DEOVERLP *.* 13 [size=7][xbars=4][xlow=2 xup=4][ybars=5][ylow=2 yup=3][/tx/ty/dx=6/dy=8/b]
->DEOVERLaPs data stored in file *.*, xaxis is column1, yaxis is column 3"
files DEOVERLP.n are created such that the data points do not overlap in plot"
size: size of symbol(<1)"
xbars: x-error bar column ybars: y-errorbars column"
xlow/xup: lower and upper measurement limits in x direction"
ylow/yup: lower and upper measurement limits in y direction"
option /dx=6 /dy=8 displays numbers on plot corresponding to col6 and 8"
option /tx, /ty displays comment text for each data point (horizontal,vertical)"
option /b allows overlap within data blocks separated by {multiline comments}"
PRINTPS 1. 2. ... - sends some postskript files to the printer
PRINTF 1. 23 2. 32 ...
- uses programs GRAPH and PLOT to make a postskript file of a standard figure containig the data of files 1. column 2 vs col.3 ... MIND: before startin this program the dos variables minx maxx miny maxy must be set according to the axis ranges desired ...
CHRGPLOT ...... plots charge density of 4f-electrons on screen and as
postscript file. Needs input file cf.par. For an example
see ./doc/figsrc/cf.par.
2. COLUMN MANIPULATIONS:
FFORM *.* 3 ##.## - formats 3rd column of file with basic number format
DELCOL *.* 25 - deletes columns 2 to 5 from file *.* NEWCOL *.* 3 - inserts new column nr.3 in file *.* (line number col) SWAP *.* 13 - swap column 1 and 3 SWAPF *.* *.* - swaps the first columns of two files
3. LINE/COMMENT MANIPULATIONS:
CUTHEAD *.* 13 - cuts the fileheader in file *.* to 13 lines SORTF *.* 2 - sort data points according to ascending column 2
REDUCE *.* 2 dmin=0.1 -- reduces points in data file such that minimal
difference between neighbouring data points in column
2 is bigger than dmin=0.1
4. MATHEMATICAL OPERATIONS:
DIFF *.* 23 - differentiate column 3 with respect to column 2, adding
option "stp=2.4" sets a minimum averaging interval(col2)
otherwise the differentiation is done point by point.
the differentiation is done by sampling the xaxis
(2nd column) in steps of 2.4(or point by point) and
caculating the linear regression with respect to such
an xaxis interval for all other columns !!
to the yaxis (3rd column in our example) the slope of
its linear regression is written, to all other columns
(z1,z2..axis) the value of the regression at <x> is
written (corresponds to <z1>,<z2>..)
NOTE: all columns are changed by this operation !!!
POT *.* 2 24.1 - col2=col2^24.1
EXP *.* 1 - col1=exp(col1)
INVERT *.* 3 - invert columns 2
FACT *.* 3 2.42 - multiply col. 2 with the constant 2.42
SHIFTC *.* 3 3.47 - add 3.47 to column 3 option /+ shifts more files with
increasing the shift in each file
ZSHIFT *.* 23 23.1 - add a number to col 3 such that function col3(col2) is
zero at 23.1 (used for instance to shift dl/l values)
RSHIFT 1. 23 2. 14 24.4 - shifts the a function relativ to another function
- y(x)=col3(col2) in file 1. is shifted in y by adding a
constant, the constant is chosen such that the minimum
difference between y=col3 (in file 1.) and y=col4(col1)
(in file 2.) is 24.4
MULT 1. 13 2. 21 - multiply function col3(col1) of file 1 with
function col1(col2) of file 2 (using linear
interpolation to find corresponding values of col1 in
file 1 and col2 in file 2,NOTE: for linear interpol.
of file 2. the data of col2 must be sorted
according to increasing or decreasing values)
-> the result is written into col3 of file 1.
ADD 1. 13 2. 21 - add function col3(col1) of file 1 to function
col1(col2) of file 2 (using linear interpolation
to find corresponding values of col1 in file 1 and
col2 in file 2, NOTE: for linear interpolation
of file 2. the data of col2 must be sorted
according to increasing or decreasing values)
-> the result is written into col3 of file 1.
options: /noex ... do not extrapolate
ADDC *.* 13 - column 3 of file *.* is added to column 1 point by
point - the result is written in column 1
MULTC *.* 13 - column 3 of file *.* is multiplied with col 1 point by
point - the result is written to column 1
SPLINE *.* 1 spl=2 - column 1(2) are taken as x(y)-axis for calculating
the curvature columns of a cubic spline function
this column is added to the other columns as the last
column
INTERPOL *.* 1 stp=0.2 spl=3
- the column 1 is taken as xaxis for interpolating
the other columns with a stepwidth of 0.2. the
option spl=3 means that the 3rd column will be
interpolated by a cubic spline function the curvature
of which is taken from the last column (which is del)
(option newton=5 means do newton interpolation using 5
nearest neighbouring points)
SPLINT *.* 1 stp=0.2 spl=3
- just combines spline and interpol commands by
spline interpolating y(x) as col3(col1) with
stepwidth .2
CONVOLUT *.* 23 stp=0.014 mode=gauss fwhm=0.2
- (means take file *.* second column as xaxis and calculate CONVOLUTation for y axis=3rd column with stepwidth 0.014) --->the result is written in file *.cvt use the mode= switch to specify the type of convolution function used (gauss) and then specify the function parameters of f(x) convolution is done according to the formula: conv(x')=sum_{x} col3(x)*f(x'-x) this procedurecan be used to calculate a diffraction pattern from the output of program ELN
LINREG *.* 23 - 23 means calc.LINREG of 3rd columns with respect
to second column)---> the result is written in
file *.*, the LINear REGression is calculated by
least squares method, the linear regression is
written to the last column of file *.*
SMOOTHE *.* 23 stp=4.46
- means SMOOTHE 3rd column with respect to second
column) ---> the result is written in file *.*, "
smoothing is done in col2-intervals of 2.34 (+1
datapoint extra) the SMOOTHing is done by sampling
the xaxis(2nd column) in steps of 2.34 and
calculating the linear regression at the average <x>
of such an xaxis interval, if a data point exceeds
the standard deviation of this linear regression then
its value is changed to the standard deviation but
only within a small interval around <x>
FOURIER *.* 12 xmax=3.47 deltax=0.1
- means fouriertransform functions coln(x)=(other columns)
x=col1 -> in the range x=[-3.47;3.47] y=[-10,10]
datapoint sampling is done in intervals deltax and
linear interpolation;the complex fouriertransform is
written into files FOURIER.re and FOURIER.im
format: []..[]..xcolumn[1/[x]]..[]...
5. NEUTON POWDER DIFFRACTION:
ELN *.* - calculate neutron reflection and intensity list
with input file *.* - such a file can easily be generated
from the output of the program spins (only some
structural data of nonmagnetic atoms and wavelength
and maximal angle have to be inserted)
here follows an example input file (see examples/ndcu2c/eln/spins.out):
#lambda=0.9 thetamax=19 here the wavelength and maximum bragg angle have to be given #nat=2 nr of nonmagnetic atoms in primitive crystalographic unit cell #[atom number] x[a] y[b] z[c] dr1[r1] dr2[r2] dr3[r3] lines with nonmagnetic atoms [Cu] 0 0.0521 0.1652 0 0.1042 0.1652
[Cu] 0 -0.0521 0.1652 0 0.1042 0.1652
# comments
#
# ... note:what follows here corresponds to output of program spins (file spins.out) #
# lattice constants: lattice constants and primitive lattice vectors # a=4.3843 b=7.0326 c=7.4194 alpha= 90 beta= 90 gamma= 90 # r1x= 0.5 r2x= 0 r3x= 0
# r1y= 0.5 r2y= 0.5 r3y= 0 primitive lattice vectors [a][b][c] # r1z= 0.5 r2z= 0 r3z= 1
# nofatoms=1 nofcomponents=3 number of atoms in primitive unit cell # number of components of each spin #
# comments
#
#<Ja(1)> <Ja(2)> .... selfconsistent Spinconfiguration
#<Jb(1)> <Jb(2)> .... UNITS: multiply by gJ to get moment [muB]
#<Jc(1)> <Jc(2)> ....}
#
# comments
# T=1.8 Ha=0 Hb=0 Hc=0 n=10 spins
#
#
# - momentum configuration <J(i)>
#
# here follows the description of the magnetic unit cell with respect
# to the primitive crystallographic unit cell
# the crystallographic unit cell has to be taken nr1 nr2 and nr3 times
# along r1 r2 and r3 respectively to get magnetic unit cell
# nat denotes the number of magnetic atoms in magnetic unit cell
#
# nat lines follow to describe the magnetic moment configuration:
# [atom number] means the type of atom (element symbol) followed
# by its coordinates with respect to abc and to the primitive
# lattice. Col 8-10 contain the expectation values of Ja Jb and Jc
# for this atom.
#
#nr1=10 nr2=1 nr3=1 nat=10 atoms in primitive magnetic unit cell:
#[atom number] x[a] y[b] z[c] dr1[r1] dr2[r2] dr3[r3] <Ja> <Jb> <Jc> ...
[Nd] 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.5400 0.0000
[Nd] 0.5000 0.5000 0.5000 1.0000 -0.0000 -0.0000 0.0000 2.5400 0.0000
[Nd] 1.0000 1.0000 1.0000 2.0000 -0.0000 -0.0000 0.0000 -2.5400 0.0000
[Nd] 1.5000 1.5000 1.5000 3.0000 -0.0000 -0.0000 0.0000 -2.5400 0.0000
[Nd] 2.0000 2.0000 2.0000 4.0000 -0.0000 -0.0000 0.0000 2.5400 0.0000
[Nd] 2.5000 2.5000 2.5000 5.0000 -0.0000 0.0000 0.0000 -2.5400 0.0000
[Nd] 3.0000 3.0000 3.0000 6.0000 -0.0000 -0.0000 0.0000 -2.5400 0.0000
[Nd] 3.5000 3.5000 3.5000 7.0000 -0.0000 0.0000 0.0000 2.5400 0.0000
[Nd] 4.0000 4.0000 4.0000 8.0000 -0.0000 -0.0000 0.0000 2.5400 0.0000
[Nd] 4.5000 4.5000 4.5000 9.0000 -0.0000 -0.0000 0.0000 -2.5400 0.0000
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