WinPLOTR

  • What is WinPLOTR ?
  • Install WinPLOTR
  • WinPLOTR.set file
  • data file format
  • User's guide
  • Diffractometers
  • Use of the mouse
  • E-mail
  • LLB home page


  • WinPLOTR is a software to plot powder diffraction patterns. It can be used to plot raw or normalized data files coming from neutron and X-ray diffractometers (conventionnal or synchrotron radiation) as well as as Rietveld files created by the Fullprof refinement program. WinPLOTR can also be used as a Graphical User Interface for programs used frequently in powder diffraction data analysis (ex: FullProf, DicVOL ...).
    WinPLOTR has been developped to run on PC's under Windows 95 and Windows NT versions 3.51 and up.

    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.

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    HOW TO INSTALL WinPLOTR on YOUR PC?

    Remarks:

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    WinPLOTR.set file

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    THE DATA FILES FORMAT:

    File descriptionDefault
    extension

    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, ... Yn
    Remark: if X(1) is greater than 180.00, data are considered as time of flight data.
    
    
          
    .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, -3, +3)
    • powder data: 2theta(deg), Iobs, Icalc, Iobs-Icalc, 2Theta(hkl) ...
        PRF file is considered as 4 different files
    • crystal data: sinTheta/l , F2obs, F2calc
        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.

    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
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    WinPLOTR user's guide


  • 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

  • return




    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 !!

  • return




    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
  • return




    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 !!

  • return




    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

  • return




    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)

  • return




    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

  • return




    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)

  • return




    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

  • return

    USE OF THE MOUSE:

    Moreover, different kinds of operations can also be realized with the mouse, depending on menu selections:

    return

    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)


    back to WinPLOTR home page

    Please, address your remarks to:

    WinPLOTR

    last updated: LLB april 99