The main capabilities of the WinPLOTR software are the following:

• several data file format (neutron, RX, synchrotron, time of flight)
• choice of X_space:
  • 2theta (deg) / Time of flight (microseconds) / Energy (KeV)
  • Q (A-1) = 4pi . sin(Theta) / lambda
  • d (A)
  • sin(Theta) / lambda (A-1)
  • s = 1/d (A-1) = 2 * sin(Theta) / lambda
• graphic options: cursor, zoom ...
• plot options:
  • change colors, markers type and size, styles...
  • shifts data
  • hidden parts management
  • 3D lines
• select and save points with the mouse
• automatic peak search and fitting
• automatic background points search
• calculation: summation, difference, smoothing, derivative curves
• FWHM calculation (Caglioti formula)
• profile fitting procedure
• Fullprof files (.PRF):
  • (hkl) information (by clicking on reflexions)
  • (hkl) listing
• edit .PCR Fullprof input files
• Graphical User Interface for external programs (ex: FullProf, Dicvol, SuperCELL, Treor, Mendel...) and user defined programs
• save patterns plots as .WPL files
• save settings
• colored PostScript file, HPGL files
• users'guide on line

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.

return

HOW TO INSTALL WinPLOTR on YOUR PC?

• Download the WinPLOTR.zip' file on your PC (in the 'c:\temp' directory for example)
• Unzip the WinPLOTR file
  The following files will be expanded in the current directory:

  readme.txt:	this file
  install.exe:	WinPLOTR install program
  winplotr.exe:	WinPLOTR executable file
  winplotr.set:	WinPLOTR settings file
  winplotr.ins:	WinPLOTR user's guide
  winplotr.new:	What's new in WinPLOTR ?
  windic.exe:	DicVol91 windows version (D. Louër)
  windic.ins:	DicVol91 windows version user's guide
  wtreor90.exe:	TREOR90 windows version (P.E. Werner)
  treor.ins:	TREOR user's guide
  wito15.exe:	ITO15 windows version (J. Visser)
  ito.ins:	ITO user's guide
  supercel.exe:	SuperCELL windows version
  supercel.ins:	SuperCELL windows version user's guide
  mendel.exe:	Neutron periodic table

  and all the files contained in the 'wfp2k.zip' FullProf file (Windows version)

• Execute the 'install.exe' program to install automatically WinPLOTR and the Windows version of FullProf

Remarks:

• the last version of WinPLOTR is available in the ftp area of the charybde server of the LLB in the '\ftp\pub\divers\WinPLOTR' directory.
• ftp address : charybde.saclay.cea.fr
• IP address : 132.166.20.1
• login : anonymous
• password : anonymous

  rk: transfer the files in binary mode (not ascii mode)!

• WinPLOTR is also available via the Web: www-llb.cea.fr/fullweb/winplotr/winplotr.htm

WinPLOTR.set file

The arrays dimensions (max. number of patterns, max. number of data points) as well as the data directory or 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 'autoexec.bat' by the following command:


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:


Max_Patterns	=	15	! number of patterns
Max_Points	=	15000	! number of points

The following parameters can be defined by the user in this WinPLOTR.set file, on the lines following keywords with '!' as first character:

• ! MAIN WINDOW POSITION AND SIZE:
  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

• ! LOG FILE:
  Y/N => create or not a winplotr.LOG outfile file with all that has been performed by the user

• '! HELP FILES:'
  Y/N => display or not in a window user's guide files, depending of the selected option in the WinPLOTR menus:

  'open data file'	:	'WinPLOTR.ins' file, from the 'the data file format' line
  'profile fitting'	:	'WinPLOTR.ins' file, from the '6.9 Profile fitting' line
  'edit PCR file'	:	'FullProf.ins' file, from the '2- DETAILED DESCRIPTION OF INPUT FILES' line
  'edit DIC file'	:	'WinDIC.ins' file, from the 'DATA CARDS FOR INPUT FILE:' line
  'edit PIK file'	:	'WinPLOTR.ins' file, from the '2. from a PIK file' line
  'edit SAT file'	:	'SuperCELL.ins' file

• ! DIMENSIONS OF ARRAYS:

  Max_patterns	= 25	! max. number of pattern
  Max_points	= 5000	! max. number of data points
  Max_refl	= 1000	! max. number of Bragg reflexions

• ! SIGMA ARRAYS:
  Y/N => create or not arrays for data sigmas

• ! PEAK SEARCH DETECTION THRESHOLDS:
  P_T1 P_T2 (reals in free format)
  • P_T1: sensitivity to find peaks (default value = 0.02)
  • P_T2: sensitivity to find shoulders (default value = 2.)

• ! BACKGROUND THRESHOLD:
  BG_T: sensitivity fo find background peaks (default value = 0.05)

• ! RUN PROGRAMS:

  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	! TREOR program	! Windows version
  Treor	= c:\exe\wito15	! ITO15 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)

  • first column (before the '=') corresponds to the texts that will appear in the 'External Applications' vertical menu
  • second column (between the '=' and '!' characters) correspond to the EXE file that can be executed from WinPLOTR
  • third column (between the '!' characters) corresponds to the help text that will appear in the horizontal status bar in WinPLOTR
  • last item corresponds to the program version (Windows or DOS). In case of DOS program, the number of arguments accompagnying this program can be specified in parenthesis at the end of the line

• ! AFTER FULLPROF RUN:
  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)

• ! EDIT FILES:
  

         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.
  example:

   *.out;*.sum     !FullProf output files

• ! PLOT OPTIONS SETTINGS:
  ! n color marker size style pen_width

• ! PRF OPTIONS SETTINGS:
  ! n color marker size style

• ! XRF OPTIONS SETTINGS:
  ! n color marker size style

• ! GRID:
  g_x g_y (integers in free format)

  g_x /=0	=>	grid along X axis
  g_y =0	=>	grid along Y axis

• ! GRADUATIONS:
  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

• ! TEXT COLOR:

  main title	: 0
  X legend	: 0
  Y legend	: 0
  X graduations	: 0
  Y graduations	: 0

• ! FRAME WIDTH [0.2-0.8]:
  
  f_w (real)

• ! FRAME FEATURES:
  
  item_1 item2 item3 item4 item5 (5 reals: 0. -> 9.)
  • . item1: frame line thickness (default = 3.)
  • . item2: major tics thickness (default = 3.)
  • . item3: minor tics thickness (default = 1.)
  • . item4: major tics length (default = 4.)
  • . item5: minor tics length (default = 3.)

• ! MY RESOLUTION PARAMETERS (U,V,W): Caglioti's formula parameters
  
  my_U my_V my_W (reals)

• ! DATA FILES EXTENSIONS:

  !	format_order	extension	type of file
  	1	*.xy	! X, Y data
  	2	*.dat	! INSTRM=0
  	4	*.dat;*.d1b	! INSTRM=4

• ! BACKGROUND SCREEN:

  background screen color	: 15780518
  background text color	: 16711680
  background plot color	: 16777215
  plot frame color	: 0

THE DATA FILES FORMAT:

(remark: INSTRM corresponds to item used by FullProf in the '.pcr' file.)


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.

    - 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)

    - 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)

    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'

    - lines l:   X, Y1, Y2, ... Yn

    - line 1  : 2Theta_min(deg.)   step(deg.)    2Theta_max(deg.)    +  comments
    - lines l : counting

       rk: sigmas(n) = SQRT(counting(n))  

    - 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)  

    - 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))

    - 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

    - 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

    - 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)

    - 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)

        rk: sigmas(n) = counting(n)

    - 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]  

      . 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)

    - 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.

    - 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.

    - 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

        rk: sigmas(n) = counting(n)

File menu	Plot menu	Options menu
Points selection menu	X space menu	Calculation menu
PRF options menu	External applications menu	Text menu
Help menu

FILES menu

Open data file:

choice of the data file format

access to the 'Windows directories dialog box' to select a data file

plot on screen the loaded files

Open Rietveld file:

Access to a dialog box to select a file for a Rietveld plot

access to the 'Windows directories dialog box' to select a Rietveld file

plot on screen the loaded file as a Rietveld plot, i.e. Yobs, Ycalc, Yobs-Ycalc and Bragg peaks positions

Available Rietveld files format:'
• created by Fullprof (extension = .PRF) with IPL2=1,2,+-3
• created by by Rietan2000 (extension = .PAT)
• created by Debvin (extension = .GRA)

open Buffer file:

access to the 'Windows directories dialog box' to select a buffer file, (.BUF) i.e. a file with a listing of data file (with the same format) to load and plot

open .WPL file:

access to the 'Windows directories dialog box' to select a buffer file, (.WPL) i.e. a template file

Select files:

Select, among the loaded files, the files to plot
!! option not available if more than 20 loaded files !!

Select section:

Select a single section to plot
!! option available only for HRMPD file !!

View file:

Write on a window the last loaded data file

file infos:

Display in a text window some informations about data file: file name, format, number of points, Xmin, Xmax, Ymin and Ymax

Reset:

Clear all the arrays and reinitialize parameters

Save as .WPL file:

Access to the 'Windows directories dialog box' to select a template .WPL file name to save the current plot settings, as follows:

        . 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         : 

Save as SUP file:

Access to the 'Windows directories dialog box' select a file name to save the data on screen in a X,Y file
!! only available if only one pattern on screen or after running a calculation option (addition, difference, average, derivative or smoothing !!

Save as multicolumns file:

Access to the 'Windows directories dialog box' select a .XYN file name to save the data in a multicolumns file

Access to a dialog box to select, for all files, X and Y columns to save

Save settings:

Save the current WinPLOTR settings in the 'WinPLOTR.set' file (in the WinPLOTR directory defined by the WinPLOTR environment variable or in the current directory):

      . 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 ... 

Print:

Access to the 'Windows print dialog box' to print the graphic window

Save as PS file:

Create a PostScript file

Save as HPGL file:

Create a Hewlett Packard Graphic Language (only in black and white)

Exit:

Exit WinPLOTR

PLOT menu

Focus:

Access to a dialog box to enter Xmin and Xmax for the plot: Ymin and Ymax are automatically scaled

Zoom:

Access to a dialog box to enter the following parameters:

. 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

Shift:

access to a dialog box to enter x and Y shift values:

• first file is unchanged
• file 2 will be shifted by 'shift' versus the first file
• file n will be shifted by '(n-1)*shift' versus the first file

Offset:

access to a dialog box to enter X and Y offset values:

X(i,j)	=>	X(i,j)	+	offset_x
Y(i,j)	=>	Y(i,j)	+	offset_y

Hidden parts:

Plot or not the hidden parts

3D lines:

access to a dialog box to enter the '3d_lines_step' parameter

draw lines between same indices points (every '3d_lines_step' point) (3d lines color is the common patterns color or black if no common color)

Reverse order:

reverse the files order for the plot

!! available if more than 1 file on screen and no PRF and XRF file !!

Frame width:

Enter a frame width value to control the rectangular aspect of the plot

Error bars:

Plot or not the error bars of the countings for the last loaded file
!! not available with .PRF and .MPD files !!

excluded Regions:

enter number of excluded regions

enter lower and upper limits for eac excluded region

data will not be plot in these excluded regions
!! not available with .PRF files !!

OPTIONS menu

Graduations:

Access to a dialog box to enter the following parameters for the plot:

. number of X and Y major intervals ('0' value leafds to automatic graduations)
. number of X and Y minor intervals

Grid:

Access to a dialog box to select or not grids on X and Y axes for the plot

Patterns colors:

access to a dialog box to select same color for all patterns or one color per pattern

access to the 'Windows color dialog box' to select available color

Patterns markers:

access to a dialog box to select same marker for all patterns or one pattern per pattern

access to a dialog box to select a marker and the corresponding size

Patterns style:

access to a dialog box to select same style for all patterns or one style per pattern

access to a dialog box to select a style for the pattern: non-continuous line, continuous line, dashed line, dotted line, histogram or filled areas

Patterns pen width:

access to a dialog box to select same style for all patterns or one pen width per pattern

access to a dialog box to select a pen width value [1-9]

Background colors:

access to the 'background colors' menu

• Background screen color:
  access to the 'Windows color dialog box' to select a color for the background

  take into account the previous change

  Background text color:

  access to the 'Windows color dialog box' to select a color for the background introduction text

  take into account the previous change

  Background plot color:

  access to the 'Windows color dialog box' to select a color for the plot screen area

  take into account the previous change

Frame features:

access to a dialog box to select:

• . the line thickness of the frame
• . the line thickness of the major and minor tics
• . the line length of the major and minor tics

POINTS SELECTION menu

Automatic peak search:

The automatic peak search procedure is performed in three steps:

• search of background points:
  see 'Automatic background' option
• search of points with zero derivative value:
  • calculation of the maximum amplitude (delta_max) of the derivative data when going through a zero value
  • comparison of each amplitude (delta) of the derivative data when going through a zero value with delta_max:
    if (delta > P_T1 * delta_max ) : => Bragg peak
• search of shoulders:
  • search of positive minima and negative maxima in the derivative curve
  • calculation of the amplitude (delta) of the minima (or maxima)
  • calculation of the maximum background fluctuations (delta_bf_max):
    if (delta > P_T2 * delta_bf_max) : => shoulder

for each Bragg peak, points around the Bragg position has to obey to the the following criterium to be taken into account:

Intensity(i) > (1 + P_T1) * background(i)

output files:

• . 'peak.APS' file_name.APS (X,Y format):
  peak_position peak_intensity peak_background
• . 'backgrd.XY' (X,Y format):
  position background_value

Save peaks:

Access to the 'Windows directories dialog box' to select a file to save the previously automatic founded peaks

Automatic background:

calculation of the maximum of fluctuations around a derivative point (max_delta)

division of the pattern in several ranges

search of minimum values in all the range

comparison of the fluctuations around these minium (delta) values with max_delta:

if (delta < BG_T * delta_max) : => background point

Select background:

Select and plot, by clicking on the left mouse button, background points
!! don't forget to click on the right mouse button to exit from the select background points procedure !!'

Save background:

Access to the 'Windows directories dialog box' to select a file to save the previously selected background points

Select points:

Select and plot points, by clicking on the left mouse button
!! don't forget to click on the right mouse button to exit from the select points procedure !!'

Save selected points:

Access to the 'Windows directories dialog box' to select a file to save the previously selected points

Save as DICVOL points:

access to a 'DICVOL dialog box' to create an input file (.DIC) for the DICVOL program (D. Louer, A. Boultif)

previously selected points are stored in the .DIC file: if DICVOL points have been selected by the automatic peak search procedure, .DIC file will contains moreover informations about intensity and background level at the selected points positions.

Save as TREOR points:

Access to a 'TREOR dialog box' to create an input file (.INP) for the TREOR program (P.E. Werner, Stockholm Univ., Sweden)

previously selected points are stored in the .INP file

Save as SuperCELL points:

Access to 'SuperCELL dialogs boxes' to create an input file (.SAT) for the SuperCELL program (search of a commensurate supercell or incommensurate propagation vector)

previously selected points are stored in the .SAT file

Add peaks:

access to the cursor to select (by clicking with the left button) some reflexions (position and intensity) to take into account in a further profile fitting procedure

click on the right mouse button will exit from this peak selection

!! this option is available only after an automatic peak procedure !!

Remove peaks:

access to the cursor to select (by clicking with the left button) some reflexions (position and intensity) to remove from the reflexions list

click on the right mouse button will exit from this peak selection

!! this option is available only after an automatic peak procedure !!

X_SPACE menu

2Theta/T.O.F./Energy

Plot in the 2theta (deg.) space (constant wavelength data), time of flight data or dispersive energy data.
Data are condidered a priori as 2Theta data but the data space can be changed in the dialog box accessible in this menu

Q (Å-1):

Plot in the reciprocal Q space: Q = 4pi.sinTheta/l or Q = 2pi/d

d (Å):

Plot in the d(hkl) space

sinTheta/l (Å-1):

Plot in the reciprocal sintheta/l space: Q / 4pi

s = 1/d

Plot in the reciprocal 1/d space: s = 1/d = 2*sinTheta/l = Q / 2pi

CALCULATION menu

Summation:

sum of Y's of files on screen + plot the result

• !! number of files on screen has to be > 1.
• files must have identical X values and the same number of data.

Difference:

substraction of Y dat a of 2 files on screen + plot result on screen

• !! number of files on screen has to be equal to 2
• files must have identical X values and the same number of data.

Average:

Calculation of the average of Y data on screen

• !! number of files on screen has to be > 1
• files must have identical X values and the same number of data.

Multiply X and/or Y:

Access to a dialog box to select coefficients to multiply X's and Y's values (default coefficients are equal to 1.)

Centroid:

determination of the maximum intensity position

calculation of the centroid of poins, corresponding intensity and estimated FWHM (gaussian profile case)

results in a window

Integration:

select, with the left mouse button, the limits for the integration calculation

integration results are display in a window and stored in a file.INT

!! - only 1 file on the screen

Centroid:

determination of the maximum intensity position

calculation of the centroid of poins, corresponding intensity and estimated FWHM (gaussian profile case)

results in a window

Integration:

select, with the left mouse button, the limits for the integration calculation

integration results are display in a window and stored in a file.INT

!! - only 1 file on the screen

Profile fitting:

The profile fitting procedure (XRFIT calculation) uses pseudo-Voigt functions with a global FWHM (Full width at half maximum and a global eta (proportion of Lorentzian), and a linear background. Each peak is characterized by its position, intensity, FWHM and eta shifts with respect to the global parents. One of the peaks, at least, must have zero shifts to avoid singular matric error. The Chi2 value is calculated as follows:

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

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)

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)

Integrals breaths betaG and betaL of the Gaussian and Lorenzian normalised profiles are calculated as:

betaL = 0.5*pi*HL
betaG = 0.5*HG * SQRT(pi/LOG(2.))
beta = pi * (H/2) / (eta + (1-eta)*SQRT(pi*LOG(2.)))

Different output files are created:

file_name.OUT:	detailed output file of the profile fitting procedure (starting parameters and flags, Chi2 and R values, refined parameters and sigmas, correlations ...)
file_name.SUM:	summarized output file of the profile fitting procedure
file_name.NEW:	input file with the refined parameters values
file_name.REF:	multicolumn file with the refined parameters values and sigmas
file_name.IRF:	Instrumental Resolution Function: HG and HL values versus 2theta
file_name.XRF:	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.
peakn.xy:	calculated sub-profiles (X-Y type)

This procedure can be performed through three different ways:

• after an automatic peak search:
  An automatic profile fitting is performed, starting from parameters automatically determined by the peak search procedure (positions, intensities, background levels) and the following parameters:
  

  . l1 / l2	= 0
  . JOBTYP	= 2
  . asymmetry parameter	= 0
  . global FWHM	= 0
  . global ETA	= 0.02
  . shift-fwhm	= 0.
  . shift-eta	= 0
  . icyc	= 10

  Profile refinement is performed with the following codes conditions:
  

  . 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

• From a .PIK file:
  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
  

• handling mode
  • select, with the left mouse button: left and right background, intensity, position and Fwhm for any peak to fit (max=15)
    
  • exit with the right mouse button
    
  • access to a dialog box to change starting fitting parameters and select parameters to fit
    

• In both cases, graphical results appear on the screen after calculation and windows are created to write XRFIT results

• !! only 1 file on screen !!

Reload data file:

reload previous data file on screen
!! only available after a profile fitting procedure !!

Fit from PIK:

access to the 'Windows directories dialog box' to select a .PIK (or .NEW) file (input file for a profile fitting procedure) (see the corresponding format in 6.9 section)

access to the 'Windows directories dialog box' to select a data file to run the fitting profile procedure

execute the profile fitting procedure with these selected two input files (if a .NEW file is selected, this file will be renamed as a .PIK file before executing the profile fitting procedure)

Background substraction:

Access to the 'background substraction' menu
!! only available if only one pattern on screen !!

• Background points:

  • Access to a dialog box to select the background points selection type (automatic or manual background )

  Data - background:

  • interpolation of the previous selected background points to determine the background contribution for each point in the pattern (linear or spline interpolation)
  • calculate and plot the pattern without the background contribution

FWHM (Caglioti):

Access to a dialog box to enter U,V,W parameters (Caglioti formula) for a FWHM calculation, and two others parameters defining the angular 2theta range for the calculation.
Caglioti formula:

             FWHM2 = U.TAN2(Theta) + V.TAN(Theta) + W

ref.: Caglioti, Paoletti, Ricci Nuclear Instruments and Methods 3 (1958) 223-228

Automatic plot of the FWHM=f(2theta) resolution curve
! Diffraction data files can not be loaded after a FWHM file. Reset WinPLOTR !

return

Rietveld OPTION menu

(hkl) list:

open a window and display the list of Bragg positions and indexation of Bragg reflections on screen
(!! - available only for PRF files )

Zero difference:

Draw an horizontal line to represent Yobs - Ycalc = 0
(!! - available only for PRF files )

Reload Rietveld file:

Load the previous Rietveld file and plot it the same graphic options (plot range, colors...). This can be useful if FullProf is running in another window without exit WinPLOTR.

excluded Regions:

Plot or not data in the excluded regions (use as a switch)

Plot equi-F2 line:

Plot or not the F2calc = F2obs line (use as a switch)

TEXT menu

Filename:

Display or not the filenames on screen

Legend text:

Access to a dialog box to enter X and Y legends and main title

Write graduations:

Access to a dialog box to select to write or not X and Y graduations

Write negative graduations:

Write or not the Y negative graduations

Texts color:

Access to the 'texts color' menu

• Main legend color:
  Access to the 'Windows color dialog box 'to select a new color for the main title text

  X legend color:

  Access to the 'Windows color dialog box 'to select a new color for the X legend text

  X and Y legend color:

  Access to the 'Windows color dialog box 'to select a new color for the Y legend texte

  X graduations color:

  Access to the 'Windows color dialog box 'to select a new color for the X graduations text

  Y graduations color:

  Access to the 'Windows color dialog box 'to select a new color for the Y graduations text

Legends positions:

Access to a dialog box to select X and Y positions (0 - 1 real value) to write legends and rotation values (0. - 360.) towards horizontal

Texts fonts:

Access to the 'texts fonts' menu

• Main legend font:
  Access to the 'Windows font dialog box 'to select a new font for the main title text

  X legend font:

  Access to the 'Windows color dialog box 'to select a new font for the X legend text

  X and Y legend font:

  Access to the 'Windows color dialog box 'to select a new font for the Y legend texte

  X graduations font:

  Access to the 'Windows color dialog box 'to select a new font for the X graduations text

  Y graduations font:

  Access to the 'Windows font dialog box 'to select a new font for the Y graduations text

  Filename font:

  Access to the 'Windows font dialog box 'to select a new font for the file names texte

EXTERNAL APPLICATIONS

DOS command:

Access to a dialog box to enter a DOS command

Run the previous DOS command

Edit a file:

acess to the 'edit a file menu':

• *.* file:
  • access to the 'Windows directories dialog box' to select a file to edit
  • load the selected file into the editor (the text editor can be specified in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part; if not, the 'PFE32' editor will be used
    

• *.PCR file:
  • access to the 'Windows directories dialog box' to select a PCR file to edit
    
  • load the PCR file into the editor (the text editor can be specified in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part; if not, the 'PFE32' editor will be used
    

• *.PIK file:
  • access to the 'Windows directories dialog box' to select a .PIK (or .NEW) to edit
    
  • load the selected file into the editor (the text editor can be specified in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part; if not, the 'PFE32' editor will be used

• *.DIC file:
  • access to the 'Windows directories dialog box' to select a DIC file to edit
    
  • load DIC PCR file into the editor (the text editor can be specified in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part; if not, the 'PFE32' editor will be used
    

• *.INP file:
  • access to the 'Windows directories dialog box' to select a .INP input file to edit
    
  • load the selected .INP file into the editor (the text editor can be specified in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part; if not, the 'PFE32' editor will be used
    

• *.SAT file:
  • access to the 'Windows directories dialog box' to select a .SAT (or .PIC) file to edit
    
  • load the selected file into the editor (the text editor can be specified in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part; if not, the 'PFE32' editor will be used
    

• WinPLOTR.set file:
  edit the 'Winplot.set' file

RUN FullProf:

access to the 'Windows directories dialog box' to select the .PCR input file needed by FullProf

If necessary, access to the 'Windows directories dialog box' to select the data file name needed by FullProf

RUN the Rietveld-type FullProf program (If the version of FullProf to be run is not stored in the 'WinPLOTR.set' file (via the ' FullProf: ' keyword in the '! RUN PROGRAMS: ' part, the 'FP_90' version will be used.

RUN DICVOL:

access to the 'Windows directories dialog box' to select a .DIC input file to edit

run the DICVOL (D. Louer and A. Boultif) program (trial and error method for the automatic indexing of powder diffraction patterns)

if the version of DICVOL to be run is not stored in the 'WinPLOTR.set' file via the 'Edit: ' keyword in the '! RUN PROGRAMS: ' part, the 'DICVOL' version will be run.

RUN TREOR:

access to the 'Windows directories dialog box' to select a .DIC input file to edit

run the TREOR (P.E. Werner) program (automatic indexing of powder diffraction patterns)

if the version of TREOR to be run is not stored in the 'WinPLOTR.set' file via the 'Treor: ' keyword in the '! RUN PROGRAMS: ' part, the 'WTREOR90' version will be run.

RUN SuperCELL:

access to the 'Windows directories dialog box' to select a .SAT input file to edit

run the SuperCELL program (search of a commensurate supercell or incommensurate propagation vector)

if the version of SuperCELL to be run is not stored in the 'WinPLOTR.set' file via the 'SuperCELL: ' keyword in the '! RUN PROGRAMS: ' part, the 'SUPERCEL' version will be run.

RUN user's programs:

access to the 'run user's program' menu to select programs defined by the user in the 'WinPLOTR.set' file
If the number of arguments accompagnying the relative DOS program has been previously specified, access to the 'Windows directories dialog box' to select arguments files.
In case of Fullprof programs, the last PRF file created by FullProf is automatically displayed.

Select EXE file:

access to the 'Windows dialog box directory' to select an EXE file to be launch from WinPLOTR

Run the Windows calculator:

Launch the 'calc.exe' program (Windows calculator)

HELP menu

User's guide:

access to the "User's guide menu" to select a user's guide file to edit (WinPLOTR.ins, FullPROF.ins, WinDIC.ins, TREOR.ins or SuperCEL.ins file)

What's new ?:

Display the 'WinPLOTR.new' file in a window

Settings:

Display the 'WinPLOTR.set' file in a window, or the main parameters and associated values used by WinPLOTR

Help Files:

Display or not help files in windows (use as a switch)

WinPLOTR Help file:

Load the ´WinPLOTR.HLP' file with WinHELP

About:

E-mail and http addresses

USE OF THE MOUSE:

WinPLOTR allows the user to use the mouse to select menus, to answer to dialog boxes, to resize and move windows, to scroll ...


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:

• Zoom/Focus:
  • left button click arrows tools in the toolbar: move the plot in the corresponding direction, by 1/10 of the axis size:

            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

  • right button click: no zoom/focus

• Select background:
  • left button click: select the current position of the mouse as a background point. This point is then displayed on the pattern window.
  • right button click: exit from the background mouse handling procedure

• Select points:
  • left button click: select the current position of the mouse as a selected point. This point is then displayed on the pattern window.
  • right button click: exit from the select point mouse handling procedure

• Integration:
  • first left button click: select the current position of the mouse as the left background. This point is then displayed on the pattern window.
  • second left button click: select the current position of the mouse as the right background. This point is then displayed on the pattern window.
  • right button click: exit from the select point mouse handling procedure

• Profile fitting:
  • first left button click: select the current position of the mouse as the left background. This point is then displayed on the pattern window.
  • second left button click: select the current position of the mouse as the right background. This point is then displayed on the pattern window.
  • any of the following left button clicks lead to select intensity and full width at half maximum respectively, for any peak you want to fit.
  • right button click: exit and run the fitting procedure

• Plot of PRF files:
  • Click with the left mouse button on a Bragg reflexion positions (vertical tics) displays in a window the corresponding informations about this (hkl) reflexion (indexation, Bragg position, phase, propagation vector ...)

• Plot of XRF files:
  • Click with the left mouse button on a Bragg reflexion positions (vertical tics) displays in a window the corresponding informations about this reflexion (Bragg position, integrated intensity, full width at high maximum, lorentzian component)

• 'Add peaks' option
  • Click with the left mouse button will select a Bragg peak intensity and position / background point to add in the reflexions / background points list
  • Click with the right mouse button will exit from this operation

• 'Remove peaks' option
  • Click with the left mouse button on a vertical Bragg tic / background point will select a reflexion / background point to remove from the reflexions background points list
  • Click with the right mouse button will exit from this operation

Some Neutron Powder Diffractometers:

3T2:	high resolution powder diffractometer (LLB / Ge (335): l=1.227Å)
G42:	multicounters powder diffractometer (LLB / Ge (hhl): l=2.12; 2.38; 3.13; 5.99 Å)
G41:	PSD (800) powder diffractometer (LLB / Graphite (002): l=2.426 Å)
G61:	PSD (400) powder diffractometer (LLB / Graphite (002): l=4.76 Å)
D1A:	high resolution powder diffractometer (ILL)
D2B:	high resolution powder diffractometer (ILL)
DMC:	high resolution powder diffractometer (Wurenlingen, PSI)
HRPD:	high resolution time of flight powder diffractometer (ISIS)

Please, address your remarks to:

WinPLOTR

last updated: LLB april 99