System requirements for WinPLOTR
How to install WinPLOTR on your PC ?
The following parameters can be defined by the user in this WinPLOTR.set
file, on the lines following keywords with '!' as first character:
! FRAME FEATURES:
For all the following formats, WinPLOTR read but doesn't take into
account the first lines with "#" or "!" as first character. This can help
the user to transform your data files compatible with one of the following
WinPLOTR format.
X,Y data: file with 2 (or 3) columns
For each reflection profile characterized by its FWHM and eta component (lorentzian
component of the pseudo-Voigt function), the HG and HL values (FWHM of the Gaussian
and Lorentzian part respectively, of the Voigt function) are calculated from
the pseudo Voigt approximation parameters (H=Fwhm, eta) using the following
formulation (ref.: Thompson, Cox, Hastings, J. Appl. Cryst. (1987), 20,79-83)
Integrals breaths betaG and betaL of the Gaussian and Lorenzian normalised profiles
are calculated as:
Different output files are created:
The arrays dimensions (max. number of patterns, max. number of data points)
as well as patterns color, markers, grid ...
can be defined by the user in the 'WinPLOTR.set' file. This settings file
is stored in the current directory or in a directory defined by the
'WINPLOTR' environment variable in the 'c:\autoexec.bat' by the following
command:
return
example: set WINPLOTR=c:\winplotr
When WinPLOTR is executed, it will look for the 'WinPLOTR.set' file, first
in the directory defined by the environment variable and in the current directory
If this 'WinPLOTR.set' file doesn't exist, the following dimensions will be
used by default:
Max_patterns
= 15
! max. number of pattern
Max_points
= 15000
! max. number of data points
p1 p2 p3 p4 (real between 0. and 1.)
p1:
upper-left corner x coodinate of the main WinPLOTR window
p2:
upper-left corner y coodinate of the main WinPLOTR window
p3:
width of the WinPLOTR main window
p4:
height of the WinPLOTR main window
Y/N => create or not a winplotr.LOG outfile file with all that has been
performed by the user
Y/N => display or not in a window user's guide files, depending of the selected
option in the WinPLOTR menus:
: 'WinPLOTR.ins' file, from the 'the data file format' line
: 'WinPLOTR.ins' file, from the '6.9 Profile fitting' line
: 'FullProf.ins' file, from the '2- DETAILED DESCRIPTION OF INPUT FILES' line
: 'WinDIC.ins' file, from the 'DATA CARDS FOR INPUT FILE:' line
: 'WinPLOTR.ins' file, from the '2. from a PIK file' line
: 'SuperCELL.ins' file
Max_patterns
= 25
! max. number of pattern
Max_points
= 5000
! max. number of data points
Max_refl
= 1000
! max. number of Bragg reflexions
Y/N => create or not arrays for data sigmas
P_T1 P_T2 (reals in free format)
BG_T: sensitivity fo find background peaks (default value = 0.05)
FullProf
= c:\exe\wfp2k ! FullProf program ! Windows version
Edit
= c:\exe\notepad ! My favorite editor ! Windows version
DicVol
= c:\exe\windic ! Dicvol program ! Windows version
Treor
= c:\exe\wtreor90 ! TREOR90 program ! Windows version
SuperCELL
= c:\exe\supercel ! SuperCELL program ! Windows version
Mendel
= c:\exe\mendel ! Neutron periodic table ! Windows version
MyProgr
= c:\exe\myprogr ! my favorite MYPROGR program ! Windows version
Fullprof_DOS
= c:\exe\fullprof ! Fullprof DOS version ! DOS version (2)
item_1 item_2
. item_1 = plot_prf => the PRF file is plotted (default value)
no_plot_prof => the PRF file is not plotted
. item_2 = edit_pcr => the PCR file is edited
no_edit_pcr => the PCR file is not edited (default value)
! n color marker size style pen_width
! n color marker size style
! n color marker size style g_x g_y (integers in free format)
g_x /=0 =>
grid along X axis
g_y =0 =>
grid along Y axis
X_maj_int Y_maj_int X_min_int Y_min_int (integers in free format)
X_maj_int /=0 =>
number of major intervals along the X axis
X_maj_int =0 =>
automatic graduations along the Y axis
Y_maj_int /=0 =>
number of major intervals along the X axis
Y_maj_int =0 =>
automatic graduations along the Y axis
X_min_int =>
number of minor intervals along the X axis
Y_min_int =>
number of minor interval along the Y axis
main title
: 0
X legend
: 0
Y legend
: 0
X graduations
: 0
Y graduations
: 0
f_w (real)
item_1 item2 item3 item4 item5 (5 reals: 0. -> 9.)
my_U my_V my_W (reals)
! format_order extension
type of file
1 *.xy
! X, Y data
2 *.dat
! INSTRM=0
4 *.dat;*.d1b
! INSTRM=4
my_default_format (enteger)
background screen color
: 15780518
background text color
: 16711680
background plot color
: 16777215
plot frame color
: 0
(remark: INSTRM corresponds to item used by FullProf in the '.pcr' file.)
return
File description Default
extension
- line 1* : text
- line 1_1 : separator (-------------------)
- lines l : column 1: X value (position)
column 2: Y value (counting)
column 3: sigma(Y)
INSTRM = 10: X, Y, sigma with header lines
- line 1 : XYDATA as keyword
- lines 2-6: header lines (comments)
- lines l : column 1: X value
column 2: Y value
column 3: sigma(Y)
remark:
o General format:
- line 1: 'GENERAL'
- line 2: n ! number of points
- lines 3 - (n+2): X Y
o IGOR format:
- line 1: 'IGOR'
- line l: 'BEGIN'
- line (l+1) - (l+n): X Y
- line (l+n+1): 'END'
Multicolumns file:
- lines l: X, Y1, Y2 ... Yn
remark: .xy
INSTRM=0: free format file
- line 1 : 2Theta_min(deg.) step(deg.) 2Theta_max(deg.) + comments
- lines l : counting
rk: sigmas(n) = SQRT(counting(n)) .dat
INSTRM=1: data file from multicounters diffractometers
- line 1 : 2Theta_min(deg.) step(deg.) 2Theta_max(deg.) + comments
- lines l : n pairs (number_of_counters, counting)
n = (2Theta_max - 2Theta_min) / step + 1
rk: sigmas(n) = SQRT(counting(n) / number_of_detectors)
.dat
INSTRM=3: data file from D1B, D20 (ILL) new format
- line 1: nset
- line 2: date time text
- line 3: nset1 files numors
- line 4: par par 2Theta_Min(deg.) par par par par par step(deg.)
- line 5: n
- lines l: n pairs (number_of_detectors, counting) format=10(i2,f8.0)
rk: sigmas(n) = SQRT(counting(n) / number_of_detectors(n))
.dat
INSTRM=4: data file from N.L.S. Brookhaven synchrotron
radiation
- line 1: 2Theta_min (deg.) step 2Theta_max (deg.)
- lines l: n pairs of lines with 10 items like
Y1 Y2 ... Y10 <-- (10F8) intensities
s1 s2 ... s10 <-- (10F8) sigmas
.dat
INSTRM=5: free format file
- line 1-3: text
- line 4 : n, param, param, ivari, monitor1, monitor2
- line 5 : 2Theta_min(deg.) step(deg.) 2Theta_max(deg.)
- lines l : n countings ( n = [2Theta_max - 2Theta_min]/pas + 1)
rk: if (ivari /=0) then
following lines: n sigmas
else
if (monitor1 > 1. and monitor2 > 1) then
cnorm = (monitor1 / monitor2)**2
else
cnorm = 1
end if
sigmas(n) = SQRT(counting(n) * cnorm)
endif
.dat
INSTRM=6: data file from multicounters diffractometers
- line 1 : text
- line 2 : a21 a22 step(deg) a23 a24 a25
- line 3 : 2Theta_min(deg)
- line 4 : Monitor1 Monitor2 Tsample Tregulation
- lines l : n pairs (number_of_detectors, counting)
rk: if (monitor2 < 1.) then
cnorm = 1
Monitor2 = Monitor1
else
cnorm = (Monitor1 / Monitor2)**2
endif
sigmas(n) = SQRT(counting(n) * cnorm / number_of_detectors)
.dat
INSTRM=8: data file from the DMC diffractometer
at Würenlingen (Paul Scherrer Institut)
- lines 1, 2: comments
- line 3 : 2Theta_Min(deg) Step(deg) 2Theta_max(deg)
- n/10 following lines: n coutings
- n/10 following lines: n sigma(coutings)
.DAT
INSTRM=9: X-rays data file created by the Socabim
software on X-rays diffractometer
rk: sigmas(n) = counting(n)
.UXD
INSTRM=11: data from variable time X-ray data collection
- lines 1 - 4 : text
- line 5 : 2Theta_min(deg) step(deg.) 2THmax(deg)
- lines l : (time(i), couting(i)) in format 5(f6,i10)
remark: * normalised data
cnorm = cnorm + time(i) [i=1,npts]
cnorm = cnorm / npts
couting(i) = couting(i) * cnorma / time(i) [i=1,npts]
sigmas(i) = SQRT(counting(i)) [i=1,npts]
.DAT
Data file created by the Rietveld-type
Fullprof program (IPL2 = 1, 2, -3, +3)
PRF file is considered as 4 different files
PRF file is considered as 3 different files (sintheta/l plot)
or a single file (F2calc=f(F2obs) plot)
.prf
output file created by the WinPLOTR profile fitting procedure
. line 1: title
. line 2: ' => Data file name: ' data_file_name
. line 3: ' => Instrm : ' data_file_format
. line 4: ' => Lambda(1&2) : ' lambda1 lambda2
. line 5: ' => Numb.of.points: ' number_of_points
. line 6: ' => Numb.of.peaks : ' number_of_peaks
. line 7: text
. lines 8: i: 1 -> number_of_peaks (number_of_peaks lines)
X(i), Yobs(i), Ycalc(i), Yobs-Ycalc(i), background(i),
Bragg_position(i), integrated_intensity(i), fwhm(i), eta(i)
. lines 9: i: number_of_peaks + 1 -> number_of_points
X(i), Yobs(i), Ycalc(i), Yobs-Ycalc(i), background(i)
remark: XRF file is considered as 5 different files.
.xrf
Data file from the GSAS analysis data software:
- line 1: text
- line 2: item 3 = number of points (n)
- following lines: depending on item10 and item5
-item10="STD" item5="CONST"
. xmin=item6/div
. pas =item7/div
. read(10(i2,F6.0) iww(i),y(i) i=1,npts
sigmas(i) = SQRT(y(i) / iww(i)) i=1,npts
-item10="ESD" item5="CONST"
. xmin=item6/div
. pas =item7/div
. read(10F8.0) y(i),sigmas(i) i=1,npts
-item10="ALT" item5="RALF"
. xmin=item6/32
. pas =item7/32
. read(4(F8.0,F7.4,F5.4) x(i),y(i),sigmas(i) i=1,npts
x(i)=x(i)/32 i=1,npts
do i=1,npts-1
div=x(i+1)-x(i)
y(i)= 1000 * y(i) / div
sigmas(i) = 1000 * sigmas(i) / div
end do
-item10="ALT" item5="CONST"
. xmin=item6
. pas =item7
. read(4(F8.0,F7.4,F5.4) x(i),y(i),sigmas(i) i=1,npts
x(i)=x(i)/32 i=1,npts
Rk: . time of flight data: div = 1.
. constant wavelength data: div = 100.
HRMPD file: data file from the new High Resolution Multicounters
Powder Diffractometer (G42
/ LLB)
- lines 1-7: text
- n x lines:
. line 1: point number
couting time
angular positions of the counters banks (2theta in deg.)
setting temperature and sample temperature
. line 2: format 10I8: counting of the 10 detectors of bank 1
. line 3: format 10I8: counting of the 10 detectors of bank 2
...
. line 8: format 10I8: counting of the 10 detectors of bank 7
.mpd
6T1 file: data file from the 6T1 diffractometer at LLB
rk: sigmas(n) = counting(n)
G41/G61 (LLB): raw data file from the G41 (800 cells)
or G61 (400 cells) multidetectors neutron diffractometers
from LLB
.00
return Available Rietveld files format:'
example:
. file_1.dat
. file_2.dat
...
. file_n.dat
This buffer file can also contain informations about the files
(description of the experiment, temperature ...).
example:
. file_1.dat T = 1 K
. file_2.dat T = 2 K
...
. file_n.dat T = n K
!! option not available if more than 20 loaded files !!
!! option available only for HRMPD file !!
. X_space data_type: Xspace= 1 (2theta/tof)
data = 0: constant wavelength data
1: time of flight data
2: energy data
. Main legend:
. X legend:
. Y legend:
. Xmin Xmax: item_1 item_2 item_3 item_4 item_5 item_6
item_1: Xmin
item_2: Xmax
item_3: first_X_graduation
item_4: last_X_graduation
item_5: 0/1 => not_auto/auto_first_x_grad
item_6: 0/1 => not_auto/auto_last_x_grad
. Ymin Ymax:
. X_shift Y_shift:
. X_offset Y_offset:
. X and Y graduations: X_grab_nb Y_grad_nb X_minor_tics_nb Y_minor_tics_nb
. Write text (X grad., Y grad., Yneg. grad., file_name): 0: no / 1: yes
. Grid (X and Y): 0: no / 1: yes
. Frame features: item_1 item_2 item_3 item_4 item_5
item_1: frame line thickness
item_2: major_tics_thickness
item_3: minor_tics_thickness
item_4: major_tics_length
item_5: minor_tics_length
. Hidden part / 3D lines: param_1 param_2
param_1: 0: no / 1:yes
param_2: 3d_lines_step
. Data directory:
. ------------------------------------------------------------
. file_name format color marker_type marker_size style pen_width title
. ------------------------------------------------------------
. COLORS:
. main title :
. X legend :
. Y legend :
. X graduations :
. Y graduations :
. background screen color :
. background text color :
. background plot color :
. plot frame color :
!! only available if only one pattern on screen or after running
a calculation option (addition, difference, average, derivative or
smoothing !!
. log_file
. max. number of loaded files
. max. number of points per files
. max. number of reflexions
. sigma arrays
. peak search thresholds
. background threshold
. definition of external programs
. plot options: colors, markers, styles, pen_width
. PRF plot options: colors, markers, styles
. XRF plot options: colors, markers, styles
. grid
. number of graduations
. frame width
. user's diffractometer resolution parameters (U, V, W)
. text colors, background screen colors ...
. Xmin, Xmax, Ymin, Ymax
. number of X and Y major intervals
. number of X and Y minor intervals
. first and last X and Y graduations labels
=> X(i,j) + offset_x
=> Y(i,j) + offset_y
!! not available with .PRF and .MPD files !!
!! not available with .PRF files !!
. number of X and Y major intervals ('0' value leafds to automatic
graduations)
. number of X and Y minor intervals
return
see 'Automatic background' option
if (delta > P_T1 * delta_max ) : => Bragg peak
if (delta > P_T2 * delta_bf_max) : => shoulder
Intensity(i) > (1 + P_T1) * background(i)
peak_position peak_intensity peak_background
position background_value
if (delta < BG_T * delta_max) : => background point
!! don't forget to click on the right mouse button to exit from the select points
procedure !!'
Data are condidered a priori as 2Theta data but the data space
can be changed in the dialog box accessible in this menu
The Chi2 value is calculated as follows:
Chi2 = (Si (wi.(yoi-yci)**2)) / (N-P)
with:
Si:
summation on the N points
wi:
counting weight (wi = 1/sigma(Yoi))
yoi:
observed counting
yci:
calculated counting
P:
refined parameters number
H**5 = HG**5 + 2.69269*HG**4*HL + 2.42843*HG**3*HL**2 + 4.47163*HG**2*HL**2 +
0.07842*HG*HL**4 + HL**5
eta = 1.36603*(HL/H) - 0.47719*(HL/H)**2 + 0.11116*(HL/H)*3HL = H * (1.07348*eta - 0.06275*eta**2 - 0.01073*eta**3)
betaL = 0.5*pi*HL
betaG = 0.5*HG * SQRT(pi/LOG(2.))
beta = pi * (H/2) / (eta + (1-eta)*SQRT(pi*LOG(2.)))
detailed output file of the profile fitting procedure
(starting parameters and flags, Chi2 and R values, refined
parameters and sigmas, correlations ...)
summarized output file of the profile fitting procedure
input file with the refined parameters values
multicolumn file with the refined parameters values and
sigmas
Instrumental Resolution Function: HG and HL values versus
2theta
multicolumn file with Yobs, Ycalc ... (see data files
format in 1.1 section)
This file is automatically loaded and plotted on screen after
running the fitting profile procedure. Informations about the
fitted reflexions (position, integrated intensity, fwhm, eta)
can be obtained by clicking (with the left mouse button) on the
peaks vertical tics.
calculated sub-profiles (X-Y type)
An automatic profile fitting is performed, starting from parameters
automatically determined by the peak search procedure (positions,
intensities, background levels) and the following parameters:
Profile refinement is performed with the following codes conditions:
. l1 / l2 = 0
. JOBTYP = 2
. asymmetry parameter = 0
. global FWHM = 0
. global ETA = 0.02
. shift-fwhm = 0.
. shift-eta = 0
. icyc = 10
. asymmetry parameter = 0
. left background = 1
. right background = 1
. global FWHM = 0
. global ETA = 0
. positions = 0
. intensities = 1
. shift-fwhm = 0
. shift-eta = 0
Profile refinement is performed with all the conditions defined in the
input .PIK (or .NEW) file. This file has the following format:
. line 1: title
. line 2: AIN, AFIN, NBACK, NPEAK, NCYC, INTER, INST, JOBT, CONT, IW, CORR, CONSTR
1. AIN : initial angle (in degrees)
2. AFIN : ending angle (in degrees)
3. NBACK: number of background points
4. NPEAK: number of reflexions in the angular range
5. NCYC : number of cycles in the refinement
6. INTER: 0: shirt listing
1: detailed listing
7. INST : data format (as INSTRM in FullProf)
(see data file format in section 1.1)
0: Free format
1: multicounters diffractometers format
3: D1B, D20 format
5: general two-axis format
6: multicounters diffractometers format
8: DMC diffractometer
9: X-Y format with a title (INSTRM=10)
8. JOBT : 1: fit Ka1/Ka2
2: fit single peaks
3: simulation of ka1-ka2 doublets
4: simulation of single peaks patterns
9. ICONT : 0: no more angular range
1: after the end of this angular range, another set
of parameters will be read in the same file
10. IW : data weight
0: weight(i) = 1/Yobs(i)
1: weight(i) = 1/Ycalc(i)
11. CORR : ?
12. CONST : ?
. line 3: lambda1, lambda2
. lines 4: global profile parameters (i: 1 -->9)
value(i) flag(i)
i = 1: Ka1 / Ka2 ratio
2: asymmetry parameter 1
3: asymmetry parameter 2
4: U resolution parameter
5: V resolution parameter
6: W resolution parameter
7: Z resolution parameter
8: Eta0
9: X
These profile parameters are defined as follows:
. pV(x) = Eta*L(x) + (1-Eta)*G(x)
with:
pV: pseudo-Voigt function
L: Lorentzian function
G: Gaussian function
Eta: lorentzian component (Eta = Eta0 + X*2Theta)
x: 2Theta - 2Theta_Bragg
. FWHM = SQRT((U*tan(Theta) + V)*tan(Theta) + W) + Z/cos(Theta)
. lines 5: background parameters (NBACK lines)
2Theta/TOF background_intensity Flag
. lines 6: reflexions parametes (NPEAK lines)
2Theta/TOF intensity shift-FWHm shift_Eta & corresponding Flags
Remark: flag = 0 => fixed parameter
1 => refined parameter
!! only available after a profile fitting procedure !!
!! only available if only one pattern on screen !!
(!! - available only for PRF files )
(!! - available only for PRF files )
return
When a pattern plot is displayed in the graphic window, drag operation (pressing, move and release) with the left mouse button is available to zoom the pattern plot. Click with the right mouse button redisplays all the data points of the pattern. In any case, move the mouse inside the graphic windows gives you informations (in the status bar) about the X and Y positions, in physical units.
Moreover, different kinds of operations can also be realized with the mouse, depending on menu selections:
X_delta = (Xmax - Xmin) Y_delta = (Ymax - Ymin) . 'left arrow stop': Xmin = Xmini Xmax = Xmin + 0.1 * X_delta . 'left arrow': Xmin = Xmin - 0.1 * X_delta Xmax = Xmax - 0.1 * X_delta . 'left-right double arrow': Xmin = Xmin - 0.1 * X_delta Xmax = Xmax + 0.1 * X_delta . 'right-left double arrow': Xmin = Xmin + 0.1 * X_delta Xmax = Xmax - 0.1 * X_delta . 'left-right double arrow stop': Xmin = Xmini Xmax = Xmaxi . 'right arrow': Xmin = Xmin + 0.1 * X_delta Xmax = Xmax + 0.1 * X_delta . 'right arrow stop': Xmin = Xmaxi - 0.1 * X_delta Xmax = Xmaxi . 'up arrow': Ymin = Ymin + 0.1 * Y_delta Ymax = Ymax + 0.1 * Y_delta . 'up-down double arrow': Ymin = Ymin - 0.1 * Y_delta Ymax = Ymax + 0.1 * Y_delta . 'down-up double arrow': Ymin = Ymin + 0.1 * X_delta Ymax = Ymax - 0.1 * X_delta . 'up-down double arrow stop': Ymin = Ymini Ymax = Ymaxi . 'low arrow': Ymin = Ymin - 0.1 * Y_delta Ymax = Ymax - 0.1 * Y_delta Remark: Xmini and Xmaxi are related to the lowest and largest X values of the loaded displayed files
high resolution powder diffractometer (LLB / Ge (335): l=1.227Å) | |
multicounters powder diffractometer (LLB / Ge (hhl): l=2.12; 2.38; 3.13; 5.99 Å) | |
PSD (800) powder diffractometer (LLB / Graphite (002): l=2.426 Å) | |
PSD (400) powder diffractometer (LLB / Graphite (002): l=4.76 Å) | |
high resolution powder diffractometer (ILL) | |
high resolution powder diffractometer (ILL) | |
high resolution powder diffractometer (Wurenlingen,PSI) | |
high resolution time of flight powder diffractometer (ISIS) | |
Please, address your remarks to:
WinPLOTR
last updated: LLB april 99 / Copyright © LLB