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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: X value  (position)
                 column 2: Y value  (counting)
                 column 3: sigma(Y)

INSTRM = 10: X, Y, sigma with header lines 
    - line 1   : XYDATA as keyword
    - lines 2-6: header lines (comments)
    - lines l  : column 1: X value
                 column 2: Y value
                 column 3: sigma(Y)
remark:
  • 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, the 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, 2, -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.
    HRMPD file: data file from the new High Resolution Multicounters Powder Diffractometer (G42 / LLB) 
        - lines 1-7: text
    - n x  lines:
      . line 1: point number
                couting time
                angular positions of the counters banks (2theta in deg.)
                setting temperature and sample temperature
      . line 2: format 10I8: counting of the 10 detectors of bank 1
      . line 3: format 10I8: counting of the 10 detectors of bank 2
           ...
      . line 8: format 10I8: counting of the 10 detectors of bank 7
    		 .mpd
    6T1 file: data file from the 6T1 diffractometer at LLB
            rk: sigmas(n) = counting(n)
    G41/G61 (LLB): raw data file from the G41 (800 cells) or G61 (400 cells) multidetectors neutron diffractometers from LLB
    		.00
    return




























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