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The main capabilities of the WinPLOTR software are the following:
The program WinPLOTR can be freely distributed without restrictions only within the scientific community. Industrial or commercial intitutions have to contact directly with the author for using the program.
HOW TO INSTALL WinPLOTR on YOUR PC?
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and all the files contained in the 'wfp2k.zip' FullProf file (Windows version)
Remarks:
rk: transfer the files in binary mode (not ascii mode)!
example: set WINPLOTR=c:\winplotr
When WinPLOTR is executed, it will look for the 'WinPLOTR.set' file, first
in the current directory, and then in the directory defined by the environment
variable.
If this 'WinPLOTR.set' file doesn't exist, the following dimensions will be
used by default:
= | 15 |
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= | 15000 |
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The following parameters can be defined by the user in this WinPLOTR.set file, on the lines following keywords with '!' as first character:
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: | '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 |
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= c:\exe\wfp2k | ! FullProf program | ! Windows version | |
= c:\exe\notepad | ! My favorite editor | ! Windows version | |
= c:\exe\windic | ! Dicvol program | ! Windows version | |
= c:\exe\wtreor90 | ! TREOR program | ! Windows version | |
= c:\exe\wito15 | ! ITO15 program | ! Windows version | |
= c:\exe\supercel | ! SuperCELL program | ! Windows version | |
= c:\exe\mendel | ! Neutron periodic table | ! Windows version | |
= c:\exe\myprogr | ! my favorite MYPROGR program | ! Windows version | |
= c:\exe\fullprof | ! Fullprof DOS version | ! DOS version (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)
extension(1) !type(1) extension(2) !type(2) extension(3) !type(3) extension(4) !type(4)Maximum of 4 kinds of files can be defined here by the user. The extension and the corresponding data type has to be separated by the '!' character.
*.out;*.sum !FullProf output files
g_x /=0 |
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g_y =0 |
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X_maj_int /=0 |
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X_maj_int =0 |
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Y_maj_int /=0 |
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Y_maj_int =0 |
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X_min_int |
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Y_min_int |
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! | format_order |
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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.
File description | Default extension |
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X,Y data: file with 2 (or 3) columns - line 1* : text - line 1_1 : separator (-------------------) - lines l : column 1: 2Theta(deg.) position column 2: counting column 3: sigma rk: if the third column doesn't exist, the sigma of the countings are calculated as SQRT(counting)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) rk: if no sigma values are provided, the program assumes that sigma(Y) = SQRT(Y)Rietan2000 file: 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, ... YnRemark: if X(1) is greater than 180.00, data are considered as time of flight data. |
.xy
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INSTRM=0: free format file - line 1 : 2Theta_min(deg.) step(deg.) 2Theta_max(deg.) + comments - lines l : counting |
.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 diffractometerrk: 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, -3, +3)
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.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)
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.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.
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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.
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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 LLBrk: sigmas(n) = counting(n)
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G41/G61 (LLB): raw data file from the G41 (800 cells)
or G61 (400 cells) multidetectors neutron diffractometers
from LLB |
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. 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 :
. 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 ...
=> | X(i,j) | + | offset_x | |
=> | Y(i,j) | + | offset_y | |
summation on the N points | |
counting weight (wi = 1/sigma(Yoi)) | |
observed counting | |
calculated counting | |
refined parameters number | |
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:
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. 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 |
. 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
FWHM2 = U.TAN2(Theta) + V.TAN(Theta) + Wref.: Caglioti, Paoletti, Ricci Nuclear Instruments and Methods 3 (1958) 223-228
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
Some Neutron Powder Diffractometers:
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