                        D I F P A T A N


Version 1.5                                           March 1996


Program for X-ray diffraction powder  pattern  analysis,  peak 
decomposition, pattern combination and comparison. 


Author :         R.Kuzel Jr. 
              (Several routines were written by D.Rafaja)

Address :     Faculty of Mathematics and Physics 
              Charles University 
              Ke Karlovu 5 
      121 16  Prague 2 
              Czech Republic

E-mail : kuzel@karlov.mff.cuni.cz





                           CONTENTS                           

Introduction.                                              3
Hardware requirements.                                     4
Files on distribution disk.                                5
Calling conventions.                                       6

1. About the program                                       7

2. Program input. Loading files. File types.               8
 2.1 Files.                                                8
 2.2 Loading a file.                                       8
 2.3 File types.                                           9
 2.4 Current file.                                        11
 2.5 File parameters.                                     11

3. Determination of profile parameters.                   13

4. Graphics                                               14
 4.1 Main graphical menu.                                 15
 4.2 Graphical utilities.                                 15
  4.2.1 Graphic cursor mode.                              16
  4.2.2 Shortcut keys for graphics.                       18
 4.3 Drawing the pattern.                                 19
 4.4 Corrections.                                         19
  4.4.1 Background.                                       20
  4.4.2 Smoothing.                                        21
  4.4.3 Data correction.                                  21
  4.4.4 Alpha 2 stripping.                                22
  4.4.5 Intensities.                                      22
  4.4.6 Lorentz correction.                               22
 4.5 Peak search (Labels submenu).                        23
  4.5.1 Search peak submenu.                              24
 4.6 Modifications of the peak set in current pattern.    25
 4.7 Indexing of peaks.                                   26


 4.8 Phases.                                              26
 4.9 Showing and changing profile parameters.             26
  4.9.1 Submenu Parameters (Graphics).                    27
  4.9.2 Submenu Peaks of the menu Parameters.             27
  4.9.3 Submenu Show parameters.                          28

5. More files in the memory.                              29
 5.1 Submenu Files (Graphics).                            29
  5.1.1 Combination of the patterns.                      30
  
6. Profile fitting.                                       31
 6.1 Submenu Global parameters.                           31
 6.2 Modification of starting profile parameters.         33
 6.3 Analytical functions.                                34
 6.4 Corrections.                                         36
 6.5 Drawing the fitting curve.                           36

7. Output.                                                37
 7.1 Saving the data on disk.                             37
 7.2 Output of profile parameters.                        38
  7.2.1 Printing and saving. Submenu Write.               38
  7.2.2 Plotting the data. Submenu Plot.                  39

8. Environment.                                           41
 8.1 Change of default directories.                       41
 8.2 Change of default instrumental parameters.           42
 8.3 Other menu.                                          42

9. Advanced features. Colors. Symbols. Configuration      43
 9.1 Configuration file CONFIG.PRF.                       43
 9.2 Colors and symbols.                                  46
 9.3 Alpha 2 elimination.                                 49

10. Errors.                                               50




Hardware requirements:

Computers :     PC/AT compatible, MS-DOS 
                CGA, EGA, VGA, Hercules graphic cards
                Math coprocessors - optional 

Memory :        640 kbytes
 
Peripheries directly supported :   EPSON printers 
			                 Hewlett-Packard plotters 
                                   HP laser printers (HP-GL language)



                 Files on distribution disks :                


Files :    DIFPATAN.EXE      x            main program 
           DFHelp.HLP                     help file 
           CONFIG.PRF                     configuration file 
           ALPHA2.PRF                     histograms for 
                                          alpha2 separation 
           COLORS.PRF                     colors for  main menu 
           
           SCREEN.PRF                     specification of 
                                          graphic windows 

           CGA.PRF                     *
           EGA.PRF                     *      
           VGA.PRF                     * 
           HERCMONO.PRF                * 
                        (*  can  be  copied  into SCREEN.PRF )

           CGA.BGI                      
           EGAVGA.BGI                   
           HERC.BGI                     

           LITT.CHR


Possible examples of .DAT, .BAR, .RIE, .GRF, .PRN, .FIT fiels. 
           

It is strongly recommended to keep  all  these  files  in  one 
directory, which must also be the current one at the start of 
the program. 




                     Calling conventions :                    

 DIFPATAN  parameter 1  parameter 2  parameter 3 parameter 4

parameter 1    -  version number (1-5)  [default 3] 
                  = number of full diffraction patterns which
                    can be kept in the memory simultaneously.
                  Amount of free memory can be  find  in  item 
                  VERSION of the Main menu  

parameter 2    -   full  name  (including  a  path)  for  the 
                   configuration file [def. CONFIG.PRF]

                  

Examples:    Difpatan 
             Difpatan 4 
             Difpatan 1 c:\users\me\myconfig.prf d: 

--------------------------------------------------------------
Help :
    The Help for the program DIFPATAN is invoked from   chosen 
menu by pressing ? (help for corresponding  topic  is  shown), 
you can select from an index of help topics by pressing <F1>, 
and you can page backward through a list of previously 
selected topics by pressing <AltF1>. 

The text for a given topic may also  contain  links  to  other 
topics, which can be selected by  moving  the  cursor  to  the 
appropriate word or phrase and pressing <Enter>. 
                     1. About the program                     

Program DIFPATAN has been written for the evaluation of XRDP              
profile parameters either by direct  analysis  or  by  profile 
fitting.

Direct profile analysis consists in direct determination of 
profile parameters usually after the subtraction of background 
and  Ka   elimination.  The   profile   fitting   approximates 
diffraction peaks by analytical functions.

The  program  includes  intensity  corrections  for  different 
geometries :
  -   conventional Bragg-Brentano in symmetrical  theta-2theta 
      geometry
  -   asymmetrical geometry used for stress measurement (the 
      so-called  W- goniometer )
  -   asymmetrical geometry used for  stress  and  texture
      measurement (the so-called  j- goniometer  or side
      inclination method)
  -   thin film  Seemann-Bohlin  geometry  with  the  constant 
      angle of incidence 
  -   transmission Seemann-Bohlin geometry

The program also includes the correction for the  polarization 
of synchrotron radiation. The  corrections  can  be  performed 
either before or after the fitting.

The program runs in text and graphic modes.

Main menu  (in text mode) consists of the following parts :
                   Files
                   Graphics
                   Environment
                   Output  
                   Fitting  
                             and Quit.

Select items by <Enter>. Back to the top submenu by <Esc>.


       2. Program input. Loading the files. File types.       

Experimental patterns are loded  from  files  ,  they  can  be 
plotted by graphics , where  the  profile  parameters  can  be 
determined.  In  case  of  overlapped  peaks  the  fitting  of 
profiles is necessary.

                          2.1 Files.                          

Up to 5 files can be loaded into the memory. The first one  is 
considered as a main file and it is strongly  recommended  for 
the use of profile analysis. The others  are  provided  mainly 
for comparison,  although  most  of  operations  can  also  be 
applied to them. The following file types can be used  :  DAT, 
SIM, RIE, BAR (see chapter 2.3 ). The first n files can be  of 
the DAT, SIM or RIE type and all  can  be  of  BAR  type.  The 
number n depends on the Version  of  the  program.  Each  file 
contains X-ray diffraction pattern  and  is  related  to  file 
parameters. 
Data files can be loaded by load file or saved by  save  file. 

                  2.2 Loading file (submenu)                  

 Read data file reads the data file of the type given by
 Extension  into the current file  (pattern).

The following file types are only allowed  :  DAT,  SIM,  RIE, 
BAR. Up to 5 files can be in the memory simultaneously. 
The name file is given by Filename and the  path  by  Pathname 
including the drive and last backslash. Different data  fields 
can be loaded. The standard  formats  are  described  in  File 
types  section.  Some  other  formats  can   be   defined   in 
configuration file.

In most cases pure filename without path and extension  should 
be given (except the Save file ). The extension is specified 
separately  and  determines  the  File  type.  Pathnames   are 
attached  to  the   different   file   types   for   all   I/O 
operations according to the information in  configuration  file 
at  the  start  of  the  program.  They  can  be  changed   by 
Directories and they are used for example  as  default  values 
for Pathname. 

When the wildcard * is contained in the filename then the list 
of the files in path name matching the mask is provided and 
file can be picked up by menu bar and <Enter>. 

When  the  wildcard  *  is  included   in   path   name,   the 
directory pick up list is shown first. Change the directory  by 
<Enter>, select directory for reading files by <Esc>.


List files is much the same as Read data file but the selected 
files are not read immediately, the filename is  changed  only 
and  the  file  can  be  read  subsequently.   The   item   is 
provided mainly for listing of files which cannot be  read  by 
DIFPATAN (as .PAS,.EXE, .TXT ...).


                        2.3 File types.                       

Types of files are distinguished  by  extensions  and  can  be 
separated into two groups (the standard formats of  which  are 
described below): 

Input files  :

.DAT    data files with the following format (ASCII):
            line 1 :   name of sample  (string)
            line 2 :   note            (string)
            line 3 :   starting angle
            line 4 :   last angle
            line 5 :   step
            line 6 :   time
            line 7 :   intensity of the 1st point
            line 8 :     - " -          2nd 
              .            .
       last line   :     - " -      last point
.SIM    calculated pattern in the same format as above
        (the format can be changed in the formatting line,
         see chapter (9.1)


.RIE     data from the Rietveld program in the format :
            
            line 1 :  name of sample (string)
            line 2 :  note
            line 3 :  not used
            data in columns  X  Y(exp)  Y(calc) Difference
.BAR     file containing only peak positions  and  intensities 
         in the format :
            line 1 :   name of sample  (string)
            line 2 :   note            (string)
            line 3 :   number of peaks
            line 4 : h k l  position   intensity of peak 1
              .      . . .      .           . 
            line 5 : . . .      .           .    of the 
                                                     last peak

Output files :

.GRF     output file in the format suitable  for graphical or
         some spreadsheet programs
         columns:
                angle     intensity     calculated intensity

.PLT     output file for HP 7574A plotter in HP-GL language
         (latest graph from Graphics )

.PRN     list of profile parameters  of the peaks of the
         current phase in the  current file .
         The parameters are specified by Listed parameters       
         in  Output .

.FIT     like .PRN, but with the parameters of fitted function

.PCX     graphs in PCX format
                       2.4  Current file                      

Most of operations are carried out with this file  (input  and 
output, graphics, fitting, ...) i.e. the  current  diffraction 
pattern .

There are 5 files in memory. The first one is considered as  a 
main file and is  recommended  for  the  use  of  the  profile 
analysis. The others are provided mainly for comparison.
Most of operations can also be applied to them, though. 

The current file can be selected (changed) either from the 
menu Files  and  Current File Select  (where the list of 
files is also shown) or from the main menu of  Graphics  by
<CTRL Fn>  (n is the number of a file).

The number and corresponding file- and  sample  names  of  the 
current pattern are shown in the bottom window  of  the  Main 
menu and top window of Graphics, respectively. 

For the data evaluation the first (main) file is recommended.



                     2.5  File parameters                     

File parameters can be find by selecting the same item from
Load file submenu.
A table is shown containing  basic  parameters  of  the  files 
loaded. Default parameters are only shown for remaining  files 
(5 in total). They are loaded from the Configuration files. 

The following part of the parameters can be modified by users:

Sample name and Note are usually shown as  headings  in  graphs 
and printings. In the table only the first  8  characters  are 
shown.


Color for graphics can be changed by  pressing  any  key  (the 
      color number is increased by 1 after each selection, see 
      chapter 9.2)

Symbol  for plotting of the data can be changed (9.2).

Line Type  for plotting of the data can be changed (9.2).

Minimum and maximum of 2 theta . The values are loaded from the
          data file and they are used for the Reset limits  in 
          Graphics.

Maximum of intensity is found just after the  loading  of  the 
          data and is used for the Reset limits  in Graphics .

Status Active - if TRUE then the diffraction  pattern  of  the 
          corresponding file is shown in Graphics (4).

File type can be changed sometimes.  It  could  be  useful  to 
change for example the DAT file into the BAR file in order  to 
obtain lines denoting the position and height of the peaks  in 
Graphics. In a similar way a BAR file can be changed into  DAT 
and then the pattern can be calculated with  View  Pearson  in 
Graphics.

Step can be changed for pattern calculation.  In  other  cases 
     this can lead to the deformation of experimental data.

Xshift- by this value the current pattern is shifted (for  the 
        plot only).

Yfact- by this value the current pattern is multiplied (for 
       the plot only).

Other parameters are shown only for information :

number of points in file and
number of reflections in pattern (determined in  Graphics  )


            3. Determination of profile parameters.           

Each X-ray powder diffraction pattern  contains  a  number  of 
peaks the profile parameters of which  are  to  be  determined 
either by direct analysis or by fitting.

Profile parameters :

Height                - given in cps
Position              - given in 2 q units
FWHM                  - full  width  at   half   of   maximum 
                        (halfwidth) either in 2 q (deg)
                        or   in   reciprocal   units    (1/d), 
                        optionally in Output.
Integrated intensity  - given in 2 q units        
Integral breadth      - integrated intensity  divided  by  the  
                        peak height either 2 q (deg) or in 
                        reciprocal units (1/d), optionally  in 
                        Output.
Center of gravity     - given in 2 q units
Shape parameters      - connected here to the exponent of the
                        Pearson   function   describing    the 
                        profile   (    default    value)    or  
                        corresponding function.














                          4. Graphics                         

Graphical screen is divided into several  windows.  The  files 
with the status of ACTIVE set to 'true' are shown in  current 
limits and in corresponding colors. 

Diffraction pattern (experimental or calculated)  can  contain 
about 1000-10000 points in maximum depending on Version  and 
memory available. In Graphics diffraction peaks can  be  found 
or defined. Up to 60 peaks are allowed. They  can  be  indexed 
and also prescribed to different Phases (up to 10), which  are 
distinguished by numbers. Names can also be given to  them  by 
Phases in the Main menu. 

The angle and intensity  limits  given  in  Graphics  are  the 
current limits for all operations of program (e.g. fitting).

There are several windows in graphical mode :
Central graphic window   ...... Plot of the data
Bottom text window       ...... Menu                              
Top text window          ...... Help line (in most cases)   
                         A short help for the current menu
                         item in the bottom window.
                         It shows the help for either the
                         operation or submenu selected.
                         Information and/or input line.  
2nd top text window      ...... Information line
                                        (e.g.current file)
3rd top window           ...... Display of peak parameters










                    4.1 Main graphical menu                   

Main menu consists of the following items :
  Draw  
  Maximum change
  X-limits change  
  Reset limits   
  Labels  
  Files  
  Parameters
  Corrections  

In the menu short-cut keys can be used for change  of  colors, 
labels, markers, X-scale etc .

Everywhere the <Enter> is used for  selection  and  <ESC>  for 
change to top submenu. The items can also be selected  by  the 
first letter. This is the fastest way of work (e.g. by  double 
pressed L you can introduced reflection labels).

TAB is used for the introduction of graphic cursor.

HARDCOPY  can be invoked by PrtScr 

                    4.2 Graphical utilities                   

The change of scale can be done directly from the main menu or 
in Graphic cursor mode.

Maximum change :

Change of maximum for the plotting of diffraction patterns.
                           Submenu:                           
GCS - graphical selection of maximum (see next section)
Increase  - increase of maximum by factor 2
Decrease  - decrease    - " -
Maximum   - numerical input of new maximum
Reset     - maximum is set to its original value for the
            Current file  (see File parameters). 
X-limits change :
                           Submenu:                           
Change of minimum and  maximum  of  2  theta  values  for  the 
plotting of diffraction patterns.                                     

GCS  -      graphical selection (Graphic cursor mode )
Increase  - range is enlarged by a definite factor
Decrease  - range is decreased
Maximum   - numerical input of left and right limits
Reset     - limits are initiated to their original values  for 
            the Current file (see File parameters)

Reset limits
X and Y limits for the plotting of  diffraction  patterns  are 
initiated to their original values. The values are  shown  and 
can be changed in  File  parameters  (main  menu  -  files). 
ATTENTION ! If you change starting value there, the pattern is 
shifted by the same value. 

The  data  can  be  graphically  corrected  in  submenu   Data 
correction of the menu Corrections.



                  4.2.1   Graphic Cursor Mode                 

Graphic cursor is introduced from the Main graphic  menu  by 
pressing  <TAB>.  In  some   procedures   it   is   introduced 
automatically for graphic input. 

There are two types of graphic cursor :  x-y  cross  (default) 
and independent X and Y lines. By pressing <TAB> in  GCS  mode 
it is possible to switch from one to another. They  are  moved 
by the direction keys. 

<Enter> ... accept the position of the graphic cursor
            (for graphical input) 
<ESC>   ... quit from GCS

In the top window the current values of angles and intensities 
are shown. 


Cursor motion :
  velocity   - numbers 1-9 (1 default) determines the step  in 
                          data points (9 is the fastest motion)
                +  ........  speed up 4x
                -  ........  slow down 4x
   <Home>    -                 cursor to the left
   <End>     -                 cursor to the right
   <PgUp>    -                 cursor to the top
   <PgDn>    -                 cursor to the bottom

<F1>    menu for the change of marker for the current file

Size and shifts of the graph :
<Z> (Zoom)     - enlargement of the graph around the
                   current position of the cursor
      The movable box appears  on  the  screen.  Shift  it  by 
      cursor keys. 
      <Ctrl <- > locks the lower left corner
      <Ctrl -> > unlocks the lower left corner
      If you try to shift the box outside of any border,
      its size is decreased in corresponding direction.

<R>   (Reset)    - reset limits (see  43 Reset limits )

<CTRL -> >  - shift of the graphic window on the diffraction
            pattern to right (new limits : Left = Right[old],
            Right = Left + (Right[old] - Left[old]))
<CTRL <- >  - shift of the  graphic  window  to  the  left 
            (see above)
<CTRL PgUp>  -          - " -                 upwards   - " -
<CTRL PgDn>  -          - " -                 downwards - " -




Graphics peak selection (GPS) mode

The procedure is similar to GCS  with the following exceptions.

There is only vertical line cursor moving by  left  and  right 
direction keys from  one  peak  to  another  with  a  constant 
velocity. The peaks should be found before  the  switching  to 
the mode.Each peak can be deleted from  the  set  by  pressing 
<Del> key.

For the current peak the basic Profile parameters  are  shown 
in the top window  :  peak  height,  position,  halfwidth  and 
exponent of the Pearson function (see 4.9.2).


              4.2.2 Shortcut keys for graphics.              

In the main graphics menu shortcut keys can be used  with  the 
following meaning.

 <Alt C>           Change current pattern color
 <Alt B>           Change background color
 <Alt F>           Plot last fitted pattern (toggle)
 <Alt K>           Plot K   profiles
 <Ctrl Fn>         Change current pattern to n
 <Alt L>           Show labels
 <Alt M>           Peak markers toggle
 <Alt D>           Plot residua after the fitting (toggle)
 <Alt Z>           Change marker
 <Alt X>           Scale toggle  (2 theta <-> non-equidistant d
                                              lattice spacings)
 <Alt H>          Fine plot of  calculated  profile  -  toggle 
                  ON/OFF (after fitting)
 <Alt G>          Saving the PCX file. It  must  be  initiated 
                  from the main menu.




                   4.3 Drawing the pattern.                   

Draw -

Plots all the files having status set  to  ACTIVE   (see  File 
parameters) in current X and Y  limits.  These  are  initiated 
after the loading of files to the minimal and  maximal  values 
and can be changed as described in the preceding section.

If the variable PlotFitCurve (see Fitting, 7.2.2)  is  set  ON 
(automatically after the fitting)  then  also  the  calculated 
pattern is shown. If the variable PlotPeaks1  (PlotPeaks2)  is 
set ON then also the individual fitted alpha1 peaks (doublets) 
are shown. If the variable PlotResidua is set ON then also the 
differences between experimental and  calculated  pattern  are 
shown in the middle of main graphic window. (see  also  Short- 
cut keys).

By selecting the item Draw the figure  containing  unnecessary 
information can be always cleared and redrawn.


                       4.4 Corrections.                       

After looking on the diffraction pattern one usually wants  to 
determine its parameters. There is a variety of ways how to do 
it. One way can  start  with  the  background  separation  and 
corrections for different angular factors as well as Ka  line 
elimination.

Corrections submenu
           Background  determination and subtraction
           Data correction  by GCS 
           Smoothing  of the data
           Alpha 2 elimination
           Intensity - integrated  intensity  calculation  for 
                        all peaks
           Lorentz    - correction for angle dependent factors

4.4.1. Background

There is no automatic procedure of background  elimination  in 
Version 1.3.

Global background  : Only left and right points are to be 
                     given.
                   They are connected by straight line and the
                   background is determined by this manner
                   within the corresponding 2 q range.
                   (The limits are given by graphic cursor
                    THE LEFT LIMIT MUST BE GIVEN FIRST !)

Segment calc: Several  segments  of  the  diffraction  pattern 
              which  do   not   contain   contributions   from 
              diffraction peaks must be given. Input of all 
              the limits is graphical - for each segment first
              left and then right limit. By pressing <ESC>  at 
              left limit input the definition of segments is 
              finished.
               
      Then a polynom is fitted to all the data lying within
      the segments. The order of polynom must be given in the
      top input line (0-4). If zero is given, then polynoms
      from the first to fourth orders are fitted and that
      giving the smallest error is used.

      Finally, the user is asked for acception of the
      background calculated. If the answer is negative (<ESC>)
      another order of polynom is used, otherwise the
      background within approapriate limits is determined.

Calculation : The background is calculated  in  the  same  way 
              like  in  the  above  scale.  In  addition   the 
              background fitted is extended to  the  whole 
              X-scale range of the file.



Subtraction  : 
       The background determined by one of the above methods
       is subtracted from the Current pattern in the whole 2 q 
       range (see File  parameters  for  minimal  and  maximal 
       values)

After a single application of the procedure with subtraction
a variable BackgroundSubtracted is set to TRUE (see Get  info, 
chapter 8.3). This is only changed by loading a new file.

4.4.2 Smoothing

The diffraction pattern is smoothed within  the  current  2 q 
limits by  the  current  method  -  linear  or  Savitzky-Golay 
(default). The method can be changed in  Labels,  Peak  search 
(4.5).

First, the smoothing window (number of points) must  be  given 
in the top input  line.  Then  the  result  is  shown  and  if 
accepted (top line) it replaces the original data  within  the 
current limits. 
After a single application of  the  smoothing  procedure  with 
acception a variable DataSmoothed is set to TRUE (see  4.5  ). 
This is only changed by loading a new file. 

4.4.3. Data correction

One data point can be corrected in  Current file  with the
aid of graphic cursor .
Select approapriate q position and then set a new value of
intensity. Circles and crosses as labels for data point are
useful in the correction procedure.

By multiple application of the item more data  points  can  be 
corrected.




4.4.4. Alpha 2 stripping

The elimination of Ka  line by the algorithm of Ladell, 
Zagofsky and Pearlman (J.Appl.Cryst. 8(1975),499-506)  in  the 
whole  range  of  the  Current  file.  The  range   can   be 
graphically changed, if TAB is pressed after the selection  of 
the menu item. 

Number of histograms (see the reference) must be  given  (3,5, 
or 7).  The  result  of  the  elimination  is  displayed.  The 
histograms are loaded each time from the file 'ALPHA2.PRF' for 
the corresponding radiation.  The  file  can  be  updated  and 
extended by the user. If the file is not found, the correction 
is not performed.

After a single application of the procedure a variable Alpha2
Subtracted is set to TRUE (see Get info). This is only changed 
by loading of a new file.

4.4.5 Intensities

Integrated intensities of all the peaks which have been  found   
(Peak  search)  are  calculated.  However,  at  first   the 
background  should  be  subtracted.   The   calculation   is 
performed very simply from the left side of peak (or groups of 
peaks), where the intensity is zero to the  right  point  with 
the same condition. There is no peak separation. 
The left and right limits  can  be  changed  and  calculations 
carried out somewhat more precisely in Parameters item. 

4.4.6 Lorentz correction 

Some angle dependent factors can be corrected. The procedure
includes different diffraction geometries (see chapter 1)  and 
is applied to the whole 2 q range.

Lorentz  - correction for the Lorentz factor
       After a single application of the procedure a variable 
       LorentzFactorCorrected is set to  TRUE  (see  Get  info 
       8.3) and correction cannot be applied again. This is 
       only changed by loading of a new file.

Polarization  - correction for the polarization factor
       After a single application of the procedure
       a variable PolarizationCorrected is set to TRUE
       (see Get info ) and correction cannot be applied again.
       This is only changed by loading of a new file.

Absorption   - correction for the absorption factor
       After a single application of the procedure
       a variable AbsorptionCorrected is set to TRUE
       (see Get info ) and correction cannot be applied
       again. This is only changed by loading of a new file.

The above corrections need some Instrumental parameters  (Main 
Menu). They  should  be  checked  before  application  of  the 
corrections. They also can be changed either in program or  in 
configuration file. The  latter  way  is  recommended  if  the 
parameters are not varied frequently.

Because of control variables it  is  recommended  to  use  the 
correction only to the Main file.


               4.5 Peak search (Labels submenu).               

The peaks can be searched or defined in submenu Labels.

Peaks of the  Current  file  can  be  either  found  or  given 
manually by  Peak set  (indices and positions).
If they have been found, the  individual  reflections  can  be 
removed from the set by Erase peak and other  peaks  may  be 
added to the set by Add peak. 

Markers  of peaks are switched on/off by the toggle. Short lines
         in the top of main window are shown.


Labels   of peaks can be shown by selection of the item.
         They are shown vertically in peak positions.

Both peak markers and labels are also  drawn  by  plotter  and 
they can be introduced by ALT M and ALT L,  respectively  (see 
Shortcut keys), from the Main graphic menu. Only markers  and 
labels of the  Current phase are shown. 


4.5.1  Search peak submenu.

There are 2 methods implemented for the search of peaks.
Widths and heights of peaks are also calculated.

The default procedure includes the well-known Savitzky-Golay
smoothing and derivative algorithm. It can give shifted maxima 
sometimes depending on smoothing rate.
Numerical  derivations  of  the  pattern  are  used  for   the 
determination of basic profile parameters.

The second procedure is  simpler  but  it  can  lead  to  some 
troubles if there is a  large  noice  and  does  not  separate 
strongly overlapped peaks. It uses fast fit  of  the  Gaussian 
curve to the peak maximum for  the  precise  determination  of 
peak position and halfwidth. For its application the threshold 
level must be set not to low and smoothing  procedure  can  be 
used.

There are two toggles the state of which is shown in
information line (2nd from the top) :

 Golay-Savitzky   - ON    the Savitzky-Golay alorithm is used
                    OFF   simpler procedure with Gaussian
                          fitting of the peak maxima is used

 Alpha 2     - ON    continuous search is carried out
               OFF   after the determination of peak position
                     the interval corresponding to the
                     distance of a  peak is skipped over.
 Treshold  level -  only the data lying above the level are
                    searched  for  maxima  (useful  for   the 
                    supression of  noice  effects).  A  dotted 
                    line  shows  the  current  value  of   the 
                    threshold. It can be  shifted  by  graphic 
                    cursor after the item selection.

 Smoothing  - linear data smoothing for the peak search only
            (not necessary for the Savitzky-Golay method)
             Smoothing window (number of points) must be
             given in the top input line.

Peak search is started by selection of  Find peaks.

The Savitzky-Golay algorithm gives usually  more  peaks.  This 
depends on characteristic line width which must  be  given  in 
the top input line before the search.


     4.6. Modification of the peak set in current pattern.    

The peak can be removed by Erase peak (Labels submenu).

The GPS mode is introduced and a line in place of the  current 
peak is shown. The peak is deleted from the  set  by  <Del>. 
Change  peaks  by  direction   keys.   In   the   top   window 
corresponding profile parameters are shown. 

A peak can be added to the peak set of the Current file by Add 
peak (Labels submenu). Peak position is  selected  by  Graphic 
cursor. The Graphic cursor mode is  introduced  automatically. 
After the selection by <Enter> the question  'Gauss  fit  ?  ' 
appears. Say 'y' only for isolated peaks otherwise the program 
can break down. For 'yes' a Gaussian curve is  fitted  to  the 
top of the peak and determines the basic  profile  parameters. 
Otherwise a peak position and height are derived  from  cursor 
position. 
By selecting the item several times the whole peak set can  be 
created graphically and then indexed. 
                    4.7  Indexing of peaks.                   

Indices can be  attached  to  the  peaks  of  current  pattern 
manually by selecting

Indexing  (Labels submenu)

The input line in the top of the screen is  shown  asking  for 
the  indices  of  peaks  (peak-by-peak)  and  also   for   the 
corresponding phase  number  (see  Phases).  Spaces  between 
individual indices h k l must be inserted.  Current  (default) 
values are shown in brackets. By pressing  <ESC>  you  do  not 
change them. Simultaneously lines in peak positions are shown. 
All the operations are applied only to the current file within 
the current limits of the graph. 


                          4.8 Phases.                         

Each diffraction  pattern  can  contain  up  to  10  different 
phases. If current phase is equal to zero then all  peaks  are 
used  in  all  listings  of  profile  parameters  and   "peak 
operations" in Graphics, otherwise only the peaks of selected 
phase are shown. 

Names of the phases can  be  given  by  Name  phases  and  the 
current phase is selected by Select phase ( in the Main menu). 
All phases of the Current file are selected by Select all. 

The program works also without phase description (phase=0).


4.9  Showing and changing profile parameters.

The parameters of individual peaks within the  current  limits 
can be found  and changed either in  the  Main  menu  (submenu 
Output, Show parameters) or in Graphics  (submenu  Parameters, 
Peaks).

4.9.1.  Submenu Parameters (Graphics).

Profile parameters of all peaks of  the  current  pattern  are 
shown and can be modified either for all peaks  simultaneously 
or peak-by-peak in Peaks. 

Total pattern calculated from the  profile parameters  using the
Pearson function  can be shown by View Pearson . The default
value of the Pearson function exponent is 2. (see also 
Functions ).

The following procedures are applied to the parameters of all
peaks of the current file (for calculated pattern only).

Shift pattern     -   shift of pattern by given value
Multiply pattern  -   increase or decrease of peak heights 
Tail changes   -   multiplication of the exponents by a given
                   value
FWHM change    -   multiplication of halfwidths by a 
                   given value
Replace pattern   replaces the  current pattern  with the
                  calculated one (changes original data). This
                  could be useful for pattern combination.


4.9.2. Submenu Peaks of the menu Parameters.

Peak-by-peak change or simple view of the Profile parameters. 
The GPS is automatically introduced and after the  selection 
of a peak the profile parameters can be modified. 
The basic profile parameters are displayed in the top window.

There are two ways how to modify the  parameters  -  numerical 
and graphical. The former consits in explicitly  given  number 
after the  selection  of  approapriate  parameter  (in  bottom 
window). In the latter case, the parameter is only pointed  by 
the direction key without selection, instead of which the  GCS 
mode (graphic cursor) is introduced by pressing <TAB>. 

The following items are connected to the current peak selected 
by  GPS.  Only  the  first  two  parameters  can  be   changed 
graphically.

Maximum                - change of maximum
Position               - change of position
FWHM                   - change of halfwidth
Shape parameter        - change of exponent of the Pearson
                            function 

HKL                    - indexing routine is invoked (4.7)
Intensity    Integrated intensity and integral breadth of the
              current reflection (selected) as well as the
              centroid  are calculated and shown.
     
          The calculation is performed very simply from
          the left side of peak (or groups of peaks), where
          the intensity is zero to right point with the same
          condition.  There is no peak separation.
          The area of the peak used for the calculation is
          filled with different colour. If the result is not 
          satisfactory then the theta limits can be changed 
          graphically (GCS, press N for this).  Set  the  left 
          limit first.

4.9.3. Submenu Show parameters of the menu Output.

Current values of XRD line profile parameters for  the  peaks 
of the current  phase  in  current  file  (pattern)  lying 
within the current limits are shown in a table. 

The item also allows the  change  of  all  profile  parameters 
(find the parameter to be changed by direction keys and  press 
<Enter>, then give  a  new  value).  Only  the  basic  profile 
parameters are shown, for more information see Output.




                 5. More Files in the Memory.                 

More files can be loaded into the memory and the corresponding 
diffraction patterns can be shown on the screen  in  the  same 
time (see 2.1 Files).

The item Version (submenu  Environment)  shows  how  many  DAT 
files can be loaded in different  versions  and  also limiting
number of experimental points. The version cannot  be  changed 
within the program. This must be restarted. 

The current file is selected in the submenu Files and then can 
be loaded. The number and name is always shown in  the  bottom 
window of the main menu. 

All patterns the status ACTIVE of which is set TRUE are  shown 
in Graphics in corresponding colour, line type or marker  (see 
also File parameters). The status can  be  changed  either  in 
the table (2.5 File parameters) or in Graphics.


                 5.1 Submenu Files (graphics).                

The submenu is provided for manipulation with patterns  to  be 
drawn. The patterns can be  normalized,  shifted,  multiplied, 
added, subtracted, removed from the list of shown paterns.

Current pattern   - change of the current file in the top menu
                   (another way is from the  Main graphic menu,
                    by CTRL Fn)

Normalization    - All the diffraction patterns are normalized 
                   to their maximal values (scale 0-100).

Shift pattern     - Shift the current file by given value always
                    from standard position (only for plotting).

Multiply pattern  - Multiply the current pattern (as above).

Remove file - The plotting of selected file will be supressed.
              (The status ACTIVE is set to false).
              Select the corresponding file in the top menu.
              The item cannot be used for the Main file (no.1).

Back to list- The status ACTIVE is set to  'true'  again  (see 
              above). Select the corresponding file in the top 
              menu.

5.1.1  Pattern combination

Add pattern - The current file is added to the  Main file .
              The result is shown and should be  confirmed  by 
              the  user,  otherwise  there  is  no  effect  of 
              procedure on the Main file (no. 1).

Pattern subtract  - The current file is subtracted from the 
                        Main file  (see preceding item).

The result of the operation is shown by a thick  line  in  the 
plot. If you want to get back the original data in Main  file, 
it is necessary to reload them from the disk.

The operation can be combined  with  pattern  calculation  and 
Replace item (see 4.9.1).



                      6. Profile Fitting.                     

In many cases the direct analysis of  diffraction  profile  is 
difficult  or  even  impossible   because   of   strong   peak 
overlapping. Then it is necessary to  approximate  diffraction 
profiles by suitable analytical functions  (separate  them  by 
profile fitting).




Submenu Fit.

All the peaks lying  within  the  current  theta  limits  (the 
latest in Graphics) are approximated with analytical  function 
after the double selection of Fit . 

During the fitting the refined parameters after each iteration 
cycle are shown together with the GOF (Goodness-Of-Fit) factor 
which should be below about 5% for sufficient approximation. 
This is, however, dependent to some extent  on  the  noice  in 
the diffraction pattern.

Two mathematical methods can be used for the fitting : SIMPLEX
and Levenberg-Marquardt procedure.

The modification of default parameters for fitting can be done 
by selecting the item Global parameters .

THE MAXIMUM NUMBER OF FITTED PARAMETERS IS 50 !
'Too many parameters' message appears when there is attempt to 
fit more parameters.


       6.1. Submenu Global parameters (menu Fit).      

Global parameters for fitting can be modified in this menu and 
analytical function specified in Functions. 

Background fitting   -  toggle On/Off
                    The default value depends on the status
                    of   BackgroundSubtracted  variable.
                    It should be ON if background has not
                    been  subtracted  (in  Graphics)  for  the 
                    current  pattern,  otherwise  it  is  OFF. 
                    However, the status can be changed. It  is 
                    up to the user.



Quadratic background  - toggle On/Off (default Off)
                    If set to ON a quadratic background is
                    fitted to the data.


Range of fit   - default values are taken from the latest graph
                 (current   theta   limits).    These    also 
                 determine the number of peaks to be fitted. 
                 The change of range does not affect the number
                 of peaks for refinement.
    (The decrease  of  the  range  is  useful  when  the  weak 
     reflection is near the strong one. Then both are taken 
     into fitting but the data points only  from  interval  of 
     the former are used)
     If you like to decrease or increase the number of  fitted 
     peaks, it is necessary to change the peak  set  by  Erase 
     peak or Add peak in the Graphics (see 2.6).

Shape  parameters  -  Only  the  a /a   ratio  can  be 
                      changed here in the version 1.4
                      (default  value  is  loaded   from   the 
                      configuration file and usually is  equal 
                      to 0.5 ).  Other  shape  factors  for  Ka 
                      lines   are   defined   only   in    the 
                      configuration file (CONFIG.PRF).

Interval of calculated profile  -  
              All  the  peaks  included  into  fitting   are 
              calculated in a finite range given by the number 
              of halfwidths.  Initial  value  is  calculated 
              from the largest halfwidth of the peaks in 
              current interval. In the item, give the value of 
              the ratio  I   /I       for  which  the  profile               
              can be truncated. The  corresponding  number  of 
              halfwidths is then automatically derived.




Iterations number   - number of iterations (default 6)
               Typically 4-10 for Marquardt method could be
               sufficient. For Simplex it is multiplied by 10.

Lambda factor  -  parameter used in the fitting procedure
               (default 100). It should be larger if the
               starting profile parameters are not too good.
               Three parameters for the SIMPLEX method can  be 
               changed.

Simplex        - toggle On/Off
               The Levenberg-Marquardt is the default method.


       6.2  Modification of starting profile parameters.      
            Fixing the parameters.

The modification of starting profile parameters can be done by
selecting the item  Peaks in Fit submenu..

 Change parameters  :

Current values of XRD line profile parameters for  the  peaks 
of current file (pattern) lying  within  the  current  theta 
limits are shown in a table  and  can  be  changed  (find  the 
parameter to be changed by direction keys and  press  <Enter>, 
then give a new value). The  background  parameters  are  also 
included. 

 Fix parameters   :

Parameters  which  are  fixed  (not   refined)   during   next 
refinement cycle are marked by 0 (find  the  parameter  to  be 
fixed or released by direction keys and press <Enter> - toggle 
1/0). The fixing is useful in the case of strongly  overlapped 
or weak diffraction peaks.

 Connect parameters :

Parameters which should be refined  simultaneously  (the  same 
increments in iterations) must be denoted by the same numbers. 
No gap in numbers is allowed. The binding of parameters can be 
useful for shape and width parameters of  strongly  overlapped 
peaks or in the case of long tails.



                   6.3 Analytical functions                   

The functions for fitting  are  selected  in  Function  choice 
submenu of the Fit menu.

The following functions can be used for  the  fitting  (A  ... 
free parameters, y .. intensities, x .. angles).

A ... peak  maximum,  A ...  peak  position, 
A ...  parameter related to FWHM
A ...  shape parameter


Pearson (P)  (not in common normalized shape)  
                              A
                  y = ------------------
                      (1+A (x-A ) )

Asymmetric Pearson 1 (A)

     left side of the profile
                              A
                   y = ------------------
                        |1+A (x-A ) |

     right side
                              A
                   y = ------------------
                       |1+A A (x-A ) |


 Asymmetric Pearson 2 (S)   

                          A
    y = ------------------------------------
                          x-A
        |1 + A |---------------------- | |
                  1+A rA (x-A )


pseudo-Voigt (V)

                       A A              A (1-A )
            y = ------------------  + -------------------
                (1+A (x-A ) )           exp(A (x-A ) )


Asymmetric pseudo-Voigt (X)  
                           asymmetrization similar to 
                           asymmetric Pearson 2


 Rational (R)
                               A
                y = --------------------------------
                     1 + A (x-A )  + A (x-A )


These functions are used for the description  of  the  singlet 
Ka  line. The total fit  function  for  one  diffraction  peak 
includes the Ka  profile which is shifted by the  known  value 
(for the given wavelength, see  instrumental  parameters)  and 
the profile parameters of which can be related to the shape of 
Ka  by the  multiplication  of  corresponding  parameters  A , 
A ... as defined in configuration file. The default  value  of 
A (Ka )/ A (Ka ) is 0.5 and for other parameters equal to 1.


Total fit function for selected segment of diffraction pattern 
is the sum of all doublets within the current theta limits and 
optionally includes also background.


                        6.4 Corrections                       

The correction toggles are switching on/off the corrections of 
the polarization, absorption and Lorentz factors. In  case  of 
ON they are carried out automatically after  the  fitting  for 
calculation of all profile parameters. The corrections  cannot 
be performed if they have  already  been  included  for  whole 
pattern  (see  4.4).  There  are  different   ways,   how   to 
consider the correction factors.

                6.5 Drawing the fitting curves.               


The graphic output of the fitted data can be defined by        
Graphics submenu of Fit.

Plotting of different curves can be switched on/off.

Fitted curve  - total fitted curve (the sum of contributions
                of all peaks in the  current  segment  of  the 
                diffraction    pattern)    is    shown.    The               
                experimental data  are  automatically  plotted 
                with dots.
                In main graphic menu you can use  a  shortcut 
                key (<Ctrl F>) for the toggling.

Alpha 1 peaks  -  individual alpha 1 peaks are plotted

Doublets       -  individual doublets are plotted

Residua        -  the differences between experimental and
                  calculated data are plotted (cannot be used
                  together with Fine Plot, see below).

              In main graphic menu you can use  a  shortcut 
              key (<Ctrl D>) for the  toggling.  Use  it  only  
              after the fitting. The window for  the  plot  of
              residua is defined in configuration file.

Fine plot      -  the fitted profile is calculated with fine
               step in order a smooth curve could be plotted
              In main graphic menu you can use  a  shortcut 
              key (<Ctrl H> for switching on/off 


                           7. Output                          

The experimental data and profile parameters can be send to  a 
file or to the printer. The graphs can be printed  or  plotted 
on HP plotter or laser printer (HP-GL language compatible).

                   7.1 Saving data on disk.                   

Submenu  Save file of Files (Main menu)
Saves the data or a part of  current  file  in  current  theta 
limits to disk in one of the following ways : 

Rewrite original file  (user is asked for confirmation first)

New file (first  complete filename must be given , since the
          original name is offered, a care must be given to not
          erase the original file)

Data file for Graph  (the data are stored in columns : angles, 
                      intensities, calculated intensities)

BAR file  (only set of peaks is saved in the columnar form:
              h k l    position - 2 q    intensities)

PCX file   The graph is saved in PCX format. In  main  graphic 
           menu activate by pressing <ALT G>.


               7.2 Output of profile parameters               

Output menu

Control of the output of the XRD line profile parameters  
to plotter, printer, screen and file.
           
        Plot, Write, Show parameters


7.2.1 Printing and saving. Submenu Write.

Activate the output by selection of  RUN  in the menu.

Writing the profile parameters of the  peaks  of  the  current 
phase of current file in a table form  to  printer,  file  and 
screen, respectively. The parameters are written  to  all  the 
devices which are set to ON (Printer,  Screen,  Filename  not 
empty).
If Filename is given, then the .PRN extension is attached  and 
the corresponding  directory   is   attached  to the name (see 
Environment). If the file already exists, then the  parameters 
are only attached to it. 

Listed parameters
The parameters which are set to ON are listed in a table form. 
In all cases the  peak  indices  and  positions  are  printed. 
Optional   parameters   are   :   peak   heights,   integrated 
intensities, widths (integral breadths, halfwidths), center of 
gravities and shape parameters  (see  Functions),  interplanar 
spacings. 

The item  Angular  units  of  the  submenu  is  a  toggle 
defining whether the widths are written in angular  (2  theta) 
or reciprocal lattice (1/d - in 10   m) units. A  table  title 
can be added.



Printer setting
The type of printing can be selected by  Printer setting  which
allow to switch on/off the following modes : Elite, Compressed 
[default], Emphasized. This can be useful if the table is  too 
wide for the paper format, for example. 

Last columns  of  the  table  (Type)  inform  on  the  fitting 
function and corrections included

Type conventions :

  Function type   - Pearson    ...................P
                    Asymmetric Paerson 1 .........A
                    Asymmetric Pearson 2 .........S
                    pseudo-Voigt         .........V
                    Asymmetric pseudo-Voigt ......X
                    Rational                ......R
                    
                    Direct profile analysis ......d
                    undetermined parameters ......e

   Correction     - polarization  ... p P
                    Lorentz       ... l L
                    absorption    ... a A
                   (upper case - correction performed
                                 after fitting)

7.2.2  Plotting the data. Submenu Plot.

Activate the output by selection of  RUN  in the menu.

It sends the latest graph from  the  Graphics  to  HP  plotter 
(Com1 ON)  and/or  to  the  file  specified  in  Filename.  If 
Filename is given, the .PLT extension is attached  and file is 
automatically created. If the Laser printer  is  ON  then  the 
file for HP laser printer is written in HP-GL language.



Before sending of the graph some parameters can be changed in   
Frame image and Plot image. The paper size and orientation can 
be changed by Paper image .

Frame image :

The axes description of the graph for plotter. The X-  and  Y- 
limits are taken from the Graphics but can be  changed  again 
here (Left, Right, Top, Bottom limits). 

The axis labels can be modified or  switched  off/on  together 
with ticks (Axis). 

The division of both axes can be changed by  Division X(Y).


Plot image :

The parameters of plotting data are taken from the Graphics, 
but can be changed in the table for all files (see 4.9.3)

Pen            ... pen number (1-6)
Symbol         ... see Symbols (9.2)
Line type      ... see Line types
Symbol mode    ... if ON, then in each point 
                  a symbol is plotted regardless of line type
Peak label    ...  if ON  then indices of reflections are
                   written to the peak vertically
Peak marker   ...  if TRUE  then short lines as markers are
                   plotted at the top of the figure

The text, size and color of the title can be modified by  Text
string ,  Label height ,  Label width ,  Slant  (use 0-0.2)
and  Label pen .

Paper image :

The default parameters for the figure orientation and size are 
loaded from the configuration file, but can be changed here. 

 Paper A4    ON  .... A4 format      OFF  ... A3 format
 Rotate 90   ON  .... basic orientation for the  corresponding 
                      format
             OFF .... rotation on 90 degrees
 Velocity    velocity of pen can be varied  within  the  range 
             1-40
 Origin X(Y)          origin of the figure in milimeters
 Graph Size X(Y)      size of X(Y) axis in milimeters


                        8. Environment                        

Environment submenu.

The item allows change of  Current  phase  in  Phases,  change 
default Directories for different file types and  Instrumental 
parameters. Get info - shows  information  on  the  status  of 
different control  parameters  and  Save  configuration  saves 
current configuration into the Configuration file. 

For phases see 4.8.

               8.1 Change of default directories              

Directories submenu

Pathnames corresponding to different file types  are  loaded 
from configuration file after the start of the  program.  They 
are used for example as default values for  Pathname  in  Load 
file (2.1). 

They are automatically attached to the filenames for all I/O
operations.

All pathnames are listed and can be changed. If the  directory 
name contains the wildcard '*' then the directory pick up list 
is shown first.  (Change  the  directory  by  <Enter>.  Select 

directory by <Esc>. Then the pathname for selected  file  type 
is changed.) The changed names are used during the  whole  run 
of the program. If you want  to  have  the  change  permanent, 
change it in configuration file or use Save configuration item 
in this menu.

         8.2 Change of default instrumental parameters        

Instrumental parameters submenu

Change of instrumental parameters which have been loaded  from 
configuration file. The parameters are mainly used  for  the 
correction on Lorentz, polarization and absorption factors. 

Radiation: Different X-ray tubes can be selected from the menu.
           For  Wavelength  item  the  value  of   lambda   in 
           Angstrms must be given and then 'Wa' is  shown  in 
           the menu.

Seemann-Bohlin :  If  selected,  then  other  menu  is   shown 
                  connected only to the S-B geometry. 
                  First,  Seemann-Bohlin  must be set to 'ON'. 
                  Then also Transmission  geometry can be set 
                  to 'ON'.

Other parameters are described in  CONFIG.PRF  (see  the  next 
chapter and also chapter 1).

                        8.3 Other menu                       

Get Info
Shows the information on the status of some control parameters.

Save configuration
Saves  current  configuration  to   the   Configuration   file 
CONFIG.PRF without comments which  are  included  in  original 
configuration  file.  Therefore  it  is  useful  to  save  the 
original file to another directory.

     9. Advanced Features - Colors, Symbols, Configuration    

               9.1 Configuration File CONFIG.PRF              

The CONFIG.PRF file contains initial parameters which are used 
as default values for the program. Modify them  here,  if  you 
want  to  have  the  change  permanet.   Save   the   original 
CONFIG.PRF. It helps you to avoid difficulties. Format of  the 
information in CONFIG.PRF must be preserved.

FORMAT :

line 1-15 :
Set of initial parameters for the data files (patterns) 1-5.

 for each file  line 1    color number       see Colors
                line 2    symbol             see Symbols
                line 3    file type          see File types

line 16       X-ray tube  (two letters  e.g. Cu)
line 17       (empty)
lines:
 18    Chi angle (for j goniometer)
 19    Omega angle (inclination from the symmetric position)
 20    Polarization  ratio  of  monochromator  (cos a  of 
       monochromator)
 21    Polarization of radiation
 22    Film thickness (in cm)
 23    Linear absorption coefficient
 24    Seemann-Bohlin geometry (1 for yes, 0 for no);
 25    Transmission geometry   (      - " -        );
 26    Angle of incidence (used only for SB)
 27    Radius of goniometer (used only for SB)
 28    Radius of X-ray tube (used only for SB)
 29    Absorption coefficient of the air (used only for SB)
 30    Intensity ratio Ka /Ka , Ka /Ka
 31    Multiplication factor for shapes of a   and a
       (Pearson) (e.g. A (Ka )= mult.fact * A (Ka ) )
 32    Multiplication factors for widths of  - " -
 33    Multiplication factors for shape  asymmetry  of a , a

Parameters for Plotter :
 35    Origin of graph (X,Y)
 36    Size of graph in mm (X,Y)
 37    Velocity
 38    Paper format (only A4 or A3)
 39    Rotation (only 0 or 90)
 40    label on X-axis
 41    label for X unit
 42    label on Y-axis              
 43    label for Y unit
 44    pen for frame
 45    division of X   division of Y   decimal places of  X  
         decimal places of Y
 46    draw labels on axes (1... for yes, 0 for no)
 47    label height    label width    slant
 48    pen for graph
 49    symbol
 50    line type     
 51    pen for label

lines  52,54,56,58,60,62,64,66    (comments  enclosed  in  {}, 
                                   lines can be omitted)
 line 53   Path for DAT files
 line 55   Path for SIM files
 line 57   Path for RIE files
 line 59   Path for BAR files
 line 61   Path for GRF files
 line 63   Path for PLT files
 line 65   Path for PRN files
 line 67   Path for FIT files
 line 69   Path for PCX files
 next  line      {}


Formatting lines :
Put 1 in the following line if you like to change standard
input formats, otherwise give 0.

The following lines are used only in the former case.
Comments enclosed in {} are ignored.

next lines :
obligatory line   *
empty or comment line
formatting line for DAT files
empty or comment line
formatting line for SIM files
empty or comment line
formatting line for RIE files
empty or comment line
formatting line for BAR files

Formatting line for input files have the following format :
n1 n2 n3 n4 n5 n6 n7 n8 n9 n10 n11 n12 n13 n14 n15 n16 n17 n18 
n19
                  
n1 - 1..column format X,Y,(FIT)
     2..output file from DBWS-Rietveld
     3..other formats
n2   number of line for Sample Name     0 if not given in data 
                                          file
n3   number of line for Note            0 if not given in data 
                                          file
n4   number of line for Starting Two Theta Angle    - " -
n5   number of line for Last Two Theta Angle        - " -
n6   number of line for Step                        - " -
n7   number of line for Time                        - " -
n8   number of line for Number of Points            - " -
n9   number of line for Number of Peaks             - " -
n10  number of the first line of the  set  of  X  (two  theta) 
               values 0 the set is not included in data file

n11  number of the first line of the set of Y (intensities)
                                MUST BE EQUIDISTANT !!!
n12  number of the first line for reflection set
n13  number of column for X data, each, even single, number
     must be taken into account in column number determination
n14  number of column for Y data        0 if not given in data 
                                           file
n15  number of column for peak position      - " -
n16  number of column for peak height        - " -
n17  number of column for peak intensity     - " -
n18  number of column for FWHM               - " - 
n19  number of column for Pearson function exponent  - " -

Positions n9, n12 and n15-19 are useful only for BAR files,
i.e. lists of peaks and corresponding profile parameters.


                    9.2 Colors and Symbols.                   

Colors for text mode are loaded from the file COLORS.PRF
Different colors can be used for all  windows  in Graphics . 
They are loaded from  configuration file SCREEN.PRF after the 
start. The background color of the main graphic window can
be changed in Graphics by pressing ALT B.

Different colors can be used for the plotting of patterns
They are loaded from  CONFIG.PRF  after the start.
They can be changed either in File parameters of Files submenu
for each pattern separately or from   Main menu  in Graphics
by pressing <ALT C> for the Current file .

Colors : (standard palette is used) 
                 0    black                8  dark grey
                 1    blue                 9  light blue 
                 2    green               10  light green
                 3    cyan                11  light cyan 
                 4    red                 12  light red
                 5    magenta             13  light magenta
                 6    brown               14  yellow
                 7    light gray          15  white



FORMAT of COLORS.PRF:

The file 'COLORS.PRF' contains codes for the  colors  of  main 
menu.
There are 7 different sets (try which one is which)
In each line the following colors  are defined :

      Frame, Header, Body of menu, Selected item, Highlighted
      character, Help row
  
  Used notation:    $bf     (b... background color number
                             f... foreground color number)
       or only :
                     f      (b=0 automatically)


The files HERCMONO.PRF, CGA.PRF,EGA.PRF and VGA.PRF are
provided for different graphic cards. They can be copied into
the file SCREEN.PRF from which the initial parameters for 
windows  in Graphics  are loaded. If the file is not found,
default values are used. It is not recommended to modify  most 
of the lines.

FORMAT of SCREEN.PRF:
groups:
line 1-4   Main graphic window for the data plot
     5-8   Main bottom text window in graphics
     9-12  Top text window used mainly for help
    13-16  2nd top text window  used  mainly  for  information 
           line (current file)
    17-20  3rd top window used for peak parameters 
    21-24   Window  for  plotting  the  residua   (differences 
           between experimental and calculated profile).
    25-28  Split window 1 (not used in program)
    29-32  Split window 2 (not used in program)

each group contains the following parameters:
 line  1   :   left,   right,   top,   bottom           screen 
                                         coordinates of window
 line 2  :  1.. clip true  or 2 .. clip false
 line 3  :  foreground color ,   background color
 line 4  :  text font, direction, character size, justification
            horizontal , justification vertical
            (text font : 0.. standard, 2.. small
             direction : 0.. horizontal 1..vertical
             character size : magnification factor 1-10
             justification  :  0 .. left      bottom  
                               1 .. center    center
                               2 .. right     top)

It is not recommended to modify lines 2 , 4  and  better  also 
not 1.
line 33  length of X-axis ticks, length of Y-axis ticks,  size 
         of point markers in X-direction, size of markers in 
         Y-direction
line 34  size of graphic menu bar (x and y)
line 35  (used for menu in graphics)
line 36  axis color, color of the graphic cursor
line 37  default  position  of  graphic  cursor  (x  and   y 
         coordinates)


Symbols :

The following symbols can be used for the plotting of               
diffraction patterns  :
                               -   solid line
                               .   dots
                               x   crosses
                               o   circles

They are loaded from CONFIG.PRF after the start.
They can be changed either in  File parameters  of  Files menu
for each pattern separately or from  Main menu  in
Graphics  for the  Current file  after the pressing <ALT Z>.



Line types :
The following line types can be used (if the Symbol is '-'):
                      0 ... solid line
                      1 ... dotted line
                      2 ... center line
                      3 ... dashed line
                      4 - 7 as above but thick
They can be changed in  File parameters  of  Files  menu  
for each pattern separately.
   

                   9.3  Alpha 2 Elimination.                  

      The file 'ALPHA2.PRF' contains histograms for the alpha2
      elimination. It can  be  updated  and/or  extended  (see 
      original reference 4.4.4).

format
line 1    radiation (upper case)
line 2    arms 3 term histogram
line 3    arms 5 term histogram
line 4    arms 7 term histogram
line 5    weights 3 term histogram
line 6    weights 5 term histogram
line 7    weights 7 term histogram
line 8    radiation
  .          .
  .          .
the set for WA must be the last one.










                          10. Errors                          

Although this is already the fourth version of the program, it 
is not completely error free. You can meet  some  difficulties 
leading to  the  break  down  of  the  program.  This  can  be 
especially in the following cases :

- if simple method for peak search  is  used  on  noicy  data, 
  especially when the threshold level is under the background

- if very poor starting parameters for fitting are used,  such 
  as zero maximum or maximum shifted by several degrees

- some troubles can appear also for 'strange' profiles in case 
  of pseudo-Voigt functions

- if other than Main file (no.1) is used for fitting
  (usually does not cause the program interruption)


Remarks: 

The asymmetric pseudo-Voigt function  does  not  work  in  the 
version.

Control  parameters  (for  background,  corrections,  alpha  2 
elimination) are initiated regardless of file number.

Binding of parameters may not work properly.



Some other errors can still be in the program.


PLEASE, DO NOT HESITATE TO CONTACT THE AUTHOR IN CASE OF  ANY 
DIFFICULTIES AS WELL AS OF  NEW  IDEAS  (like  new  procedures 
for data evaluation, etc.)


