PLOT85 for Windows

Version 4.4.2 January 14, 2003

 

 

Introduction

 

Plot85 is used to plot and analyze energy-dispersive diffraction data created by the SAM85 or MCA data collection programs. It can be used to determine the channel number, energy, or d-space for any diffraction peak, either by pointing to the peak, or to fit it using GPLS. Reference data can be imported in several file formats, described below: .HKL, .JCPDS, .POW. If the diffraction data is from NaCl, the pressure and differential stress can also be calculated.

 

Plot85 for Windows is a port and upgrade of Plot85 for VMS. Its upgrades include the ability to directly read APS data, read data created by multiple detectors (up to 4), and includes as subroutines Celrf (a unit cell refinement program written by Charlie Prewitt) and XPOW (a program written by Bob Downs and Kurt Bartelmehs which calculates powder-pattern data from crystallographic data).

 

To install and run PLOT85, see INSTALLATION, at the end of this document. The program will run (with somewhat limited features) if you simply click on the PLOT85.EXE file.

 

When the program starts, it will look for an energy calibration file (DEFAULT.EDF) and a list of hkls for some standards (STANDARD.HKL) in two locations. It will first look in the location specified in the start in selection in the shortcut (see INSTALLATION). If it cannot find the file there, it will look in another, arbitrary directory you may define using an environment variable.

 

Contents

Menus

File

Standards

XPOW 6

JCPDS 7

FLUORESCENCE 8

GPLS 9

CELRF 10

UTILITIES 11

Operations 12

Installation 13

Shortcut 14

Version History 15

Autocal 16

Menus

Many of the functions in the VAX version of Plot85 have been replaced or duplicated in drop-down menus. They are listed below:

File

 The  FILE menu consists of several sub-menus, which give navigation panels. The program remembers the last time any navigation panel was used, and uses the same location for the next one. Therefore, any file unique to your experiment should be put in your data directory. The file menu contains the options:

The program works best if the data are located in a directory that can be written to (i.e. is not read-only). If you use a read-only directory, the program may crash (we are trying to eliminate that bug), but should write the necessary files to the alternate directory defined in the environment (see INSTALLATION).

 

The DEFAULT.EDF file contains (for each detector) four energy calibration parameters, 2-theta, and a comment, each on separate lines.  

 

  1. 0.150841654502074
  2. 7.152306844265865E-002
  3.  -9.971762909913306E-007
  4. 2.373315680537658E-010
  5. 6.44668600000000
  6.  MAY 18, 2001 E:\plot85test Detector 1                  
  7. 0.150841654502074
  8. 7.152306844265865E-002
  9.  -9.971762909913306E-007
  10. 2.373315680537658E-010
  11. 6.44668600000000
  12. MAY 18, 2001 E:\plot85test Detector 2                  
  13.   0.150841654502074
  14. 7.152306844265865E-002
  15.  -9.971762909913306E-007
  16. 2.373315680537658E-010
  17. 6.44668600000000
  18. MAY 18, 2001 E:\plot85test Detector 3                  
  19. 0.150841654502074
  20. 7.152306844265865E-002
  21.  -9.971762909913306E-007
  22. 2.373315680537658E-010
  23. 6.44668600000000
  24. MAY 18, 2001 E:\plot85test Detector 4                        

STANDARDS

The STANDARDS menu lists the materials listed in the current STANDARD.HKL file. The entry "No Standard" removes the current selection from memory, so it isn't plotted. The entry "New Cell" allows you to enter new cell parameters (i.e. to simulate high temperature and/or pressure). The new lines are calculated. Although all six cell parameters are displayed, only the ones required for the current symmetry need be entered;  e.g. for cubic, only a needs to be entered.

The entry "Set Cell Increment" allows you to change the unit cell parameters a, b, and c using hot keys "I' and "i". Entering "I" with the graphics window active will increase any or all of a, b, and c by one increment and redraw the plot', "i" will decrease it. Default values are .01 (1%)If you get the message "incorrect data format", you probably used a STANDARD.HKL file without the commas in the second line of one of the standards.

The format of the STANDARD.HKL file is described below:

  1. NaCl
  2. 5.6402,,,,,,1
  3. 1,1,1,3.26,13.,2
  4. 2,0,0,2.821,100.,1
  5. 2,2,0,1.994,55.,3
  6. 2,2,2,1.628,15.,2
  7. 4,2,0,1.261,11.,4
  8. 999,0,0,0,0
  9. MgO
  10. 4.231,,,,,,4
  11. 1,1,1,2.431,10.
  12. 2,0,0,2.106,100.
  13. 2,2,0,1.489,52.
  14. 3,1,1,1.216,4.
  15. 2,2,2,1.216,12.
  16. 4,0,0,1.0533,5.
  17. 999,0,0,0,0
  18. Al2O3
  19. 4.758,4.758,12.99,90.,90.,120.,0
  20. 0,1,2,3.4802,75.
  21. 1,0,4,2.55105,90.
  22. 1,1,0,2.3796,40.
  23. 1,1,3,2.0855,100.
  24. 0,2,4,1.7401,45.
  25. 1,1,6,1.6015,80.
  26. 1,2,4,1.4046,30.
  27. 0,3,0,1.3739,50.
  28. 1,0,10,1.2391,35.
  29. 1,1,9,1.2343,8.
  30. 2,2,0,1.1898,8.
  31. 2,2,3,1.1470,6.
  32. 3,2,1,1.1255,6.
  33. 2,0,10,1.0990,9.
  34. 999,0,0,0,0
  35. Co57
  36. 5.6402,,,,,,0
  37. 1,1,1,14.413,25.
  38. 2,0,0,122.0614,100.
  39. 2,2,0,136.4743,20.
  40. 2,2,1,6.4,30.
  41. 2,2,2,21.123,10.
  42. 4,2,0,23.859,5.
  43. 999,0,0,0,0

  

Each material has four types of entries: an identifying title, the cell parameters, a list of diffraction lines, and a terminating line.

The first line is somewhat arbitrary, but all important information should be included in the first 10 or so characters. It is displayed on the plot.

The second line consists of the six cell parameters, followed by a code for pressure measurement. That code is 1 for NaCl, 4 for MgO, and 0 for anything else. Enough cell parameters must be entered to define the cell. If the angles are left blank, a value of 90° is assumed. All entries must be comma-separated, and have decimals.

The remaining lines consist of h, k, l, d, I, and O, where h, k, and l, are the Miller indices (integer format), d is the d-space in angstroms, I is the intensity (100.0 being the maximum, decimal notation), and O is an orientation parameter for stress calculation. This line of data can also be used for non-diffraction lines (such as gamma or fluorescence lines) by entering the energy in KeV in place of d. If that number is greater than 10, it is assumed to be an energy. See the 4th entry, Co57. "Dummy" h,k,l s must be entered.

The list is ended with a dummy diffraction line, with 999 as h.

The maximum number of lines is 20; the first ten are identified by the single numeric key 1-0; the next ten are the same keys, shifted: ! through ).

If you get a message stating that the STANDARD.HKL file may be incorrect, the most likely reason is that the individual cell parameters are not in the correct format.

 

Pressure Measurements using the Decker EOS for NaCl can only be done if NaCl is loaded as the standard in the above menu.

XPOW

The XPOW menu allows you to create a theoretical powder pattern from a .POW file. This should be used to display your sample data instead of the STANDARD.HKL file. It uses a modification of the XPOW program, written by Bob Downs and Kurt Bartelmehs. For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107. You will have to get a .POW file. Get the XPOW program from http://www.geo.arizona.edu/xtal/group/index.php3?page=software and download the executable and sample datafiles for XpowWin. The .POW files are the sample data files. To modify them, you will need to know the cell parameters, the space group, and all the positional and occupancy parameters for the structure. Put your selected and/or modified .POW file in your data directory. The XPOW menu has selections:

One acceptable format for the .POW file is shown below:

 

  1. corundum: standard at U of Arizona
  2. Mo 0 50
  3. 4.7608 4.76089 12.9957 90 90 120 R-3c
  4. Al 0 0 .355
  5. O .306 0 .25
  6. stop
  7. corundum: Zachariasen: (1928) Skrifter Utgitt Av Det Norse Videnskaps-Akademi
  8. Mo 0 70
  9. 4.759 4.759 12.991 90 90 120 R-3c
  10. Al 0 0 .355
  11. O .306 0 .25

 

One .POW file may have more than one entry, but only the first will be used. An entry consists of a title, radiation information (ignored, but must be present), the 6 cell parameters and the space-group, and one line per atom with the chemical symbol and the fractional position of that atom listed.

JCPDS

The JCPDS menu allows you to input a reference file in the APS .JCPDS format. The menu has selections:

 

Two formats of the JCPDS file can be used; the current (version 4) format is be shown below (note: version 4 refers to JCPDS file version, not PLOT85 version):

 

  1. VERSION: 4
  2. COMMENT: Alumina (JCPDS 0-173, EOS n/a)
  3. K0: 194.000
  4. K0P: 5.000
  5. SYMMETRY: HEXAGONAL
  6. A: 4.758
  7. B: 0.0000
  8. C: 12.99
  9. ALPHA: 0.0000
  10. BETA: 0.0000
  11. GAMMA: 0.0000
  12. VOLUME: 22.0640
  13. ALPHAT: 2.000e-6
  14. DIHKL: 3.4790 75.0 0 1 2
  15. DIHKL: 2.5520 90.0 1 0 4
  16. DIHKL: 2.3790 40.0 1 1 0
  17. DIHKL: 2.0850 100.0 1 1 3
  18. DIHKL: 1.7400 45.0 0 2 4
  19. DIHKL: 1.6010     80.0 1 1 6
  20. DIHKL: 1.4040 30.0 2 1 4
  21. DIHKL: 1.3740 50.0 3 0 0
  22. DIHKL: 1.2390 16.0 1 0 10

 

For JCPDS version 4 files, each line begins with a keyword.

Several entries are ignored by PLOT85, including all equation of state parameters (Ko, KoP, etc.).

As in the STANDARD.HKL and XPOW files, each diffraction line is identified on the plot with a single symbol. They are:

Lines 1-10:

1 2 3 4 5 6 7 8 9 0 

Lines 11-20 (shifted versions of 1-10):

! @ # $ % ^ & * ( ) 

XPOW and JCPDS formats allow 20 additional lines:

Lines 21-30:

- = \ [ ] ; ' , . /

 Lines 31-40 (shifted versions of 21-30):

_ + | { } : " < > ?

FLUORESCENCE

The Fluorescence menu allows you to display the 4 strongest K X-ray fluorescence lines from any element. The menu has selections: The last 5 elements selected will be added to the menu list for easy recall.

 

If you add an element, that element will be added to the bottom of the list. When 4 new elements have been added, the 5th replaces the first of the newly added element list. Those on the preselected list remain unchanged.

 

If you want to display another line, select another element and re-plot it. If you press S or s before you replot the fluorescence lines, the old ones will be removed before the new ones are plotted. If you don't, the new ones will be added.

GPLS

GPLS

The GPLS General Setup menu controls various parameters in the General Program for Least Squares fitting routines. The Auto Peakfit Setup menu makes use of the multiple data set fitting routines which use GPLS. Run Auto Peakfit is used after the previous two setup menus.

In the GPLS setup menu, most of the defaults will remain unchanged. However, if you wish to fit more than one peak at once, then you need to select that number, and probably select "Individual Peak Widths" (otherwise, all peaks will have the same width in channels). Print last cycle only refers to the amount of information which appears on the text screen.

To use GPLS in manual mode, follow the following procedure:

  1. Bracket a region of the plot with two dots or periods, then the slash (/) to expand that region into GPLS (pressing a third dot simply expands that region). In either case, plot will be replaced with the expanded version. If a reference standard has been selected (using the Standards, the JCPDS, or the XPOW menu), the peak identification will be displayed.
  2. You will now be asked to select the smaller region to be used for the peak fit. This region must contain the number of peaks selected in the GPLS Setup menu (you may change that now if you wish).
  3. Move the cursor to the left side of the peak to be fit, and press the space bar (make sure the PGPLOT Graphics Window, #1 is active).
  4. Then move the cursor to the right-hand side of the peak and press the space bar again. You will now be asked to move the cursor to peak 1 (the only peak if you are fitting only one).
  5. Move the cursor to the center, top of that peak and press the key corresponding to the label on the peak (typically a single-digit number). If you selected more than one peak in the GPLS setup, you will be asked to select peak 2, etc. When you have selected all the peaks, the text screen will display the progress of the fitting until it is finished, give the results, and ask if you want to refit the same region. Usually you will answer "no".
  6. You will be returned to step 2 and the screen selected in step 1 and asked to select the left edge of the next peak. If you have no more peaks to fit, enter "X" to exit.
  7. The text screen will tell you that you are finished, and to use a pull-down menu for the next step. The next step could be to exit Plot85, or to read another data file.

If the peak you wish to fit is overlapped with another, or is a doublet, change the number of peaks in the setup to include all peaks visable. In step 5, select the first peak (left-hand most peak). If it is a standard peak with a number, enter that number; if it is unidentified, press the space bar. You will be asked to repeat this procedure until the number of peaks you said you wanted to fit in the GPLS setup window have been done.

GPLS Auto Mode. Auto mode allows you to create a template based on one file. It then uses the information in that template as a starting point for subsequent files. The selection of data files to process can be based on a sequence, in which the first and last file are selected, or list file, which is a fill which contains a list of data files to process. Obviously, you must use a list file if your data files alternate between NaCl and sample, for example. Another choice which must be made is based on whether the position of the peaks are changing from file to file (as when pressure and/or temperature are changing), or the positions are remaining more or less constant, as in stress relaxation experiments. If the positions are constant, then the template file should be static; otherwise it should be updated after each fit.

GPLS Auto mode setup. The procedure is as follows:  

  1. Select Detector - determines which detector to use when processing multi-element-detector data.
  2. Check Set Select Peaks flag box - Whenever this check box is selected the peaks selected when running GPLS with be saved in a file for future auto processing. If processing detector 2 of file abc05.021, the file abc05.template2 will be created.
  3. Select files to processCheck Select/Use file sequence - processes all the files between the first and last file. or check Create list file box - creates a file called abc05.list which is a list of files to be processed.Use list file - uses that list file
  4. Run GPLS in manual mode on the first file
  5. Check the options in the boxes on the right-hand side of the GPLS Auto Setup window.

    1. Update peak positions - fitted position of one file used as input for next file; otherwise input positions remain fixed.Check this box if changing pressure and/or temperature
    2. Shift to maximum point if delta is greater than the peakwidth - If the change in pressure and/or temperature causes the peak shift from the previous file to be greater than its own width, GPLS won't be able to find it. If this box is checked, the program will search for the highest peak inside the previous region and then redefine the region so that the highest peak is in the center. Only works with single-peak regions.
    3. Pause between fitted region and Pause between files - affects display during execution
    4. Overwrite pk files without prompting _ If a pk files already exits, rewrite the file without confirmation from the user.  
    5. Link to Celrf - If this box is checked, then Celrf will be run simultaneously with GPLS. If you plan to use this option, be sure to run the Celrf Setup first (see next section)
    6. Output to fitted regions file - creates a single file for each peak with all input data files included. If the fitting was done for multiple peaks in a single region, then each peak is identified separately.  

6. Run Auto Peakfit in initial menu. In the following example, if the file abc02.template2 has been previously created, after each file is processe, peak files abc02nnn.pk2 to abc02mmm.pk2 will be created and Fitted Regions files abc02nnn_mmm.d2r1, etc will be created.

 

CELRF

The CELRF menu allows you to run Celrf after you have created a pks file. It has selections:

 

UTILITIES

The UTILITIES menu includes

 

The rest of the menus (EDIT, VIEW, STATE, WINDOW, and HELP) are standard Windows menus, and won't be described here.

 

Operations

Once data is plotted the cursor works as follows:

 

You may have up to 4 sets of reference lines plotted simultaneously (Standard.hkl, Xpow, Jcpds, and Fluorescence). Lines from the STANDARD.HKL file are refreshed by refreshing the screen with S or s; the others are refreshed using the plot lines item in their respective drop-down menu.

 

Some comments regarding PLOT85 when used with 4 detectors.  These comments apply to files created by MCA-Genie. MCA-Epics uses a different multi-detector format which we have not yet accommodated in Plot85.

 

Notes:

Title 1 is whatever is typed in the "Experiment Title" field of the Experiment Information MEDM windowTitle 2 is a concatenation of whatever is typed in the "Experiment Comment" fields (all of them) of the Experiment Information MEDM window.The title of standard is from the STANDARD.HKL file

The energy calibration and 2-theta terms are from the calibration, either the data file or the DEFAULT.EDF file. They will change if you select a different detector number.

 

Installation

These instructions primarily apply to use at Stony Brook; other users need to make appropriate modifications.

1. Create a directory on C: (or wherever else you wish) called PLOT85. To install the program locally, copy the contents of the CD to that directory. To run PLOT85 off the network, for example, map drive X: to the folder where the executable is located. You could also map Z: to your area on a server. 

 

Although the program will run without defining environment variables, it works better if you do. How to set environment variables depends on you operating system, but for most, go to control panel/system/advanced/environment. If given a choice, use the system setting, not the user setting. If you want to check your settings, go to a command (or DOS) prompt, and enter "set", and all the environment settings will be displayed.

 

 

 

Shortcut

 

Create a shortcut to plot85.exe. You should modify the properties of the shortcut, such as "start in" location or "run" type. 

There are four shortcut options you can enter in the Target line, after the name of the .exe file: They are: "printer =", "gpls = ", "cycles =", and "screen =". These are case-sensitive. You may use any or all of the options. 

 

The "printer" option overrides the one created as an environment variable. It is especially useful if you want to set a default printer using the environment setting, and temporarily change it. 

 

The "gpls" option controls the GPLS menu. Its arguments can be "yes", "no", or "1". "Yes" gives you all GPLS options, "no" gives a minimum of GPLS options, but allows you to select the number of peaks to be fit, and "1" restricts the number of peaks to 1. The default is "no". The "cycles" option will fix the number of gpls cycles to the number entered. 

The "screen" option sets the default screen resolution. "?" gives the following list,

/W9 (Windows95, mode from environment)

/WV (Windows95, 640x480)

/WS (Windows95, 800x600)

 /WX (Windows95, 1024x768)

/WZ (Windows95, 1280x1024)

 

Therefore, if you want to use the printer in room 121, one peak for GPLS, and a 1280x1024 screen, enter

C:\plot85\plot85.exe "printer=\\SBMP90\HPLJ4Si_121" "gpls=1" "screen=/WZ"

 

 

Examples:

"printer=\\SBMP90\HPLJ4Si_121" prints to a network printer

"printer=LPT1" prints to a local printer

"gpls=yes" enables all options

"gpls=no" enables a minimum of options (default), but with an unlimited number of peaks

"gpls=1" same as "no", but restricting the number of peaks to 1

"cycles=1" sets the number of Least Squares cycles in GPLS to 1

"screen=/W9" graphics mode from environment

"screen=/WV" VGA (640 x 480) graphics mode

"screen=/WS" SVGA (800 x 600) graphics mode

"screen=/WX" XGA (1024 x 768) graphics mode

"screen=/WZ" SXGA (1280 x 1024) graphics mode

 

Note: "gpls" and "cycles" can be overridden in the GPLS drop-down menu. The numbers you enter here will become the default in the menus.

 

"Printer" can override the default printer defined in the environment

Version History

 

Autocal

Autocal is a DOS program that creates a calibration file, called DEFAULT.EDF. It takes a series of known diffraction and fluorescence peaks, and does a cubic fit for energy-to-channel number, along with 2?, in one step. The input is from a file called STANDARD.EDF, which is described below. Autocal6 is used for one detector, and Autocal7 is used for a 4-element detector array. 

Installation of Autocal

 

Copy Autocal6 and Autocal7 to the came location as Plot85. If you create a new shortcut, you may want to modify its properties like "start in" location or "run" type. You will need to modify Start in: to be the location of your data EDF files. I recommend you put them in your data directory, because they will be different for each data set. 

Currently, there are two versions of Autocal: Autocal6 is most similar to the version on the VAX. Autocal7 has been modified to handle 4 detectors. They use DIFFERENT FORMATS for the STANDARD.EDF and DEFAULT.EDF files, so don't mix them. It is probably best to use only AUTOCAL7 even if you are using only one detector. 

The STANDARD.EDF file is the input file for Autocal. Versions for 1- and 4-detectors are shown below. The file consists of a list of "diffraction" lines from the data file. For each line, there is the channel number, d or E, and an identifying label. E is the energy of the line, in KeV, and d is the d-spacing, in Ångstroms. The program assumes that if the number is less than 10, it represents d, and if it is greater than 10, it represents energy. The line may be a real diffraction line, an X-ray fluorescence line, or the energy of a gamma ray.

 

An example of the STANDARD.EDF file for Autocal6 is shown below:

  1. 30
  2. -582.61, 31.817,'----Ba Ka2----- '
  3. -588.67, 32.194,'----Ba Ka1----- '
  4.  665.01, 36.376,'----Ba Kb1----- '
  5.  681.08, 37.255,'----Ba Kb2----- '
  6. -455.93, 24.9424,'----Ag Kb1----- '
  7. -1619.27, 88.04, '----Cd109----- '
  8.  533.90, 3.4790,'Al2O3   (0-1-2) '
  9. -546.08, 3.1355,'Silicon (1-1-1) '
  10.  729.78, 2.5520,'Al2O3 (1-0-4) '
  11.  765.70, 2.431 ,'MgO (1-1-1) '
  12.  782.60, 2.379 ,'Al2O3 (1-1-0) '
  13. -814.16, 2.106 ,'MgO (2-0-0) '
  14. -893.64, 2.085 ,'Al2O3 (1-1-3) '
  15. -894.16, 1.9201,'Silicon (2-2-0) '
  16. 1072.00, 1.740, 'al2o3 (0-2-4) '
  17. -1048.91, 1.6375,'Silicon (3-1-1) '
  18. 1164.84, 1.601, 'Al2O3 (1-1-6) '
  19. -1132.92, 1.514, 'Al2O3 (1-2-2) '
  20. -1252.93, 1.489, 'MgO (2-2-0) '
  21. -1328.71, 1.404, 'Al2O3 (2-1-4) '
  22. 1358.50, 1.374, 'Al2O3 (3-0-0) '
  23. -1413.72, 1.337, 'Al2O3 (1-2-5) '
  24. -1509.42, 1.239, 'Al2O3 (1-0-10) '
  25. -1649.13, 1.0426, 'Al2O3 (2-2-6) '
  26. -1723.68, 0.9976, 'AL2O3 (2-1-10) '
  27.  1336.27, 72.804,'---- Pb Ka2 ----'
  28.  1376.14, 74.969,'---- Pb Ka1 ----'
  29. -1556.90, 84.450,'---- Pb Kb3 ----'
  30. -1565.83, 84.936,'---- Pb Kb1 ----'
  31. -1610.38, 87.364,'---- Pb Kb2 ----'
  32. -604.78, 33.033,'---- La Ka2 ----'
  33. -612.45, 33.440,'---- La Ka1 ----'
  34. -692.54, 37.799,'---- La Kb1 ----'
  35. -710.89, 38.728,'---- La Kb2 ----'
  36. -525.76, 3.258, 'NACL (1-1-1)'
  37. -606.55, 2.821, 'NaCl (2-0-0)'
  38. -859.96, 1.994, 'NaCl (2-2-0)'
  39. -1055.36, 1.628, 'NaCl (2-2-2)'
  40. -1362.31, 1.261, 'NaCl (4-2-2)'

 

The file for Autocal7 is similar in concept except that the order of the variables has been altered, and there are 4 sets of channel numbers, one for each detector. The channel number for each detector can be the "real" one, or the "reduced" one; the program will convert it. Thus, you can use channel number from either PLOT85 (see below), or from the MCA program. If the channel number is negative, that point will be ignored. 

  1. 30
  2. LABEL ENERGY OR D DET1 DET2 DET3 DET4
  3. 'Co57 G1', 14.413, 199.85, 199.85, 199.85, 199.85
  4. 'Co57 G2', 122.0614, 1729.09, 1729.09, 1729.09, 1729.09
  5. 'Co57 G3', 136.4743, 1934.10, 1934.10, 1934.10, 1934.10
  6. 'NACL (1-1-1)', 3.258, 473.98, 473.98, 473.98, 473.98
  7. 'NaCl (2-0-0)', 2.821, 548.01, 548.01, 548.01, 548.01
  8. 'NaCl (2-2-0)', 1.994, 777.86, 777.86, 777.86, 777.86
  9. 'NaCl (2-2-2)', 1.628, 954.24, 954.24, 954.24, 954.24
  10. 'NaCl (4-2-2)', 1.261, 1235.49, 1235.49, 1235.49, 1235.49

 

For both versions, if the channel number is entered as negative, the program will take its absolute value for analysis, but it won't include it in the fit. That way you can "turn off" a suspect line without having to delete it. For Autocal7, that negative sign could be placed in the "Energy or D column, if you want to ignore the entire line, or in one or more of the DET columns, if you want to turn off the calculation for some detectors, but not all.

 

When you run the program, the output calibration file, called DEFAULT.EDF will be created. The 1 detector version consists of the four energy calibration parameters, 2-theta, and a comment, each on a separate line. The format of the 4-detector version is simply the old one times 4, resulting in 24 lines. 

Each detector must be calibrated separately. Each time the program is run, you are asked for which detector you want to calibrate (1, 2, 3, or 4). When the program is run the first time, the DEFAULT.EDF file written will have the same values for all four detectors. When you run it the second time, the old file is read in, the values for the detector you select is modified, and the file is resaved.

 

Each time you run the program, two files are created: STANDARD.OUT and STANDARD.ERR. These give information about the resulting fit; STANDARD.ERR gives information for all the lines in the DEFAULT.EDF file, even those with negative signs (although these are still not included in the fit). When you run the program the second (or greater) time, these files may be overwritten, so you are given a chance to rename them before you overwrite them. Normally, you will answer "Y" to continue and overwrite these files.