... pages).1
If the Version of FIT2D being used has been linked ``dynamically'' then it is dependent on the required system libraries being available. If it has been linked ``statically'' then it should be completely independent.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... line2
Command line options may also be useful, see Section 20, Page [*].
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... one3
The version number may well be different, and some of the messages notifying you of recent changes may be different.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... using4
This is useful if you encounter bugs or problems.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... window5
This is nothing to do with FIT2D, but is a property of the X-window system. Depending on how your X-terminal is set-up it may not be necessary to click, simply placing the graphics cursor inside the terminal window may be sufficient.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... same6
This automatic re-sizing does not presently work on Windows systems.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...fig-image7
The images displayed in this manual deliberately have relatively small numbers of pixels. This is to prevent the PostScript file of the manual getting too big, and to make printing reasonably quick. Naturally, most analysis will involve images with many more pixels. FIT2D can handle very large images and display them efficiently.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... versions8
Other file formats are likely to be added as needed, so this list is likely to grow.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... formats9
Crystallographic software package from Molecular Simulations
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... bins10
Prior to V9.130 the storage was the opposite way around. It was changed so that output of radial/$2\theta$/Q-space scans could easily be input and fitted in the MFIT interface. If fitting is required in the azimuthal direction the command TRANSPOSE can be used.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... cursor11
More commands are available, but these are the most important ones. GNU Readline documentation describes fully the available possibilities.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... command12
Previously, <CONTROL>D (Unix) or <CONTROL>Z (VMS) were the normal "User escape" commands, however FIT2D now uses the GNU Readline library for terminal input which enables command line history recall and file name completion, but using <CONTROL>D for its own purposes.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... menu13
It is possible that there are still some occasions when this ``user escape'' option does not work as it should. If this happens please inform me of the command so that it can be rectified for future versions.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... sub-menus14
For keyboard driven programs many users dislike having to go up and down many menus and sub-menus to find commands. The calibration and fitting operations have nevertheless been put in separate sub-menu to reflect the much greater specialist knowledge required to use these routines.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... document15
This is a command that I use for making FIT2D posters, and documentation.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... size16
The present implementation is much faster than the previous version (20 times for 10$\times$10 top-hat).
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... different17
There is a mis-conception that reverse polish notation calculators are ``better''. This is completely un-true; they are neither better nor worse, just much simpler to program, as no parser is necessary.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... user18
This range is likely to be added to in the future.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... point19
Normally, a ``file extension'' does not include the decimal point i.e. is the characters after the decimal point, however, defining the ``extension'' with or without the decimal point allows more flexibility.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... file20
For screen output the screen itself will provide a limit.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... performed21
Prior to V9.164 a similar formula was used, with less user control.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... system22
Note: For a short time this input option was called XRII, until it was realised that there were two different file formats produced by the two different CCD cameras used with the X-ray image intensifier systems.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...$\backslash$$\backslash$)23
Previously <CONTROL>D (Unix) or <CONTROL>Z (VMS) was used for ``user escape'', but this has had to be changed owing to the usage of GNU Readline which provides command history recall and file name completion.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...)24
This value is chosen to stop overflow and underflow when performing the normalisation. For the error propagation it is necessary to divide by the square of the maximum value.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... programs25
MOSFLM is a program for the initial indexing and integration of protein crystallography diffraction patterns written by Andrew Leslie at Cambridge, England. DENZO is also a protein crystallography indexing and integration program, written by Zbyszek Otwinowski, now at the University of Texas, USA. INTLAUE is written by various people and is available from John W Campbell, at DRAL, England. IDL is a commercial package available for those with money.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... byte26
``Big endian'' format is consistent with the convention for the numbering bits with a byte, and with normal order of digits within a number. Whereas ``Little Endian'' is consistent with the manner in which we write (in the ``west'') and think of a bit/byte stream arriving.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... format27
Fortran ``g'' format would have been used, but it is not handled correctly on HP-UX.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... font28
At present the graphics system only supports one font family so that the font do not change, but the font family used: ``Times-Roman'' should be suitable for most purposes.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...##BLANK29
This special variable was necessary, since just entering a space or returning will select the default value. Now a quoted blank may be entered as well.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... fonts30
At present the graphics system only supports one font family so that the font do not change, but the font family used: ``Times-Roman'' should be suitable for most purposes.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... data31
From V6.11 onwards this option takes account of radial and image pixel sizes.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... size32
Typically 500 variables can be stored.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... features33
At the edge of imaging plate images it is possible to have a false line of peaks owing to light scatter off the edge. Such a false line of peaks could be mistaken for genuine peaks and lead to false distortion values which can lead to a false distortion function. Partially recorded peaks may also lead to false values for the distortion.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... interest34
Previously it was necessary to limit the ROI to the valid region of the interpolating function. This is now performed automatically.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...Flat-Field 35
The term ``flood-field'' is used to refer to a smooth, but not completely uniform radiation, whereas the term ``flat-field'' is used to refer to a completely uniform radiation.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... used36
At lower temperatures condensation occurs, unless dry nitrogen is used.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... decay37
This works to the extent that the decay is linear.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...Hammersley_2:38
Originally a different equation was used, ``fitted'' by eye; the values produced by the two equations are very similar.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... time39
Phil Evans at the MRC Cambridge has written software to correct for the decay taking into account the time that particular hkl reflections were in the diffracting condition.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... peak40
Almost any starting peak may now be used, whereas previously it had to be the lower left-hand peak of the grid.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... peak41
It is possible to skip peaks and have the search only find every other peak or every third peak, but under normal circumstances every peak will be used.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... peaks42
This constraint is caused by the software not by any fundamental reason.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... peaks43
The peak search is now much more robust than was previously the case.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... peak44
Again this is not for any fundamental reason.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... positions.)45
At Version 5.7 a bug was fixed (I hope) within NAG routines which could cause FIT2D to crash depending on the value of an non-initialised variable.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... beam-stop46
Here the true value of the function is unknown, but since the data images will also miss this data, the precise values are unimportant. By removing these points the polynomial will simply interpolate in this region. If the data points are not removed a much higher order polynomial would be necessary to fit adequately the sharp feature of the beam-stop shadow. This may introduce unwanted oscillations elsewhere in the fit.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... Y-directions47
This is the sample to mask distance for data which has already been corrected for spatial distortion.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... data48
The input data should be divided by the ``flat-field'' image.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...MADNES 49
MADNES actually needs both distortion mappings.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...Hammersley_2)50
In future versions of the manual references will be given to further papers.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...Piltz51
A powder diffraction data analysis program written by R Piltz which inputs 2-D data and allows spatial distortion and detector tilt to be taken into account when producing a 1-D circularly averaged powder scan.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...PLATYPUS52
Although visually the data is only left to right reversed.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... system53
At present this is experimental and experience may show that other parameters need to be input, or that parameters may be obtained from other sources.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... ``scan''54
This option is under development.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... file55
The PDS format is a simple ASCII format devised by Andy Fitch and Andrew Murry for the storage of angular scan data for input to Rietveld refinement programs.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... form56
It is necessary to output the PDS format data here, as the number of pixels averaged to create one angular bin is not available after this option is finished
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... replaced57
At present only one font family is used by the graphics system so the fonts do not change, but the font family used, ``Times-Roman'' should be suitable for most purposes.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
...X58
The multiplication sign cannot be used as this has a special purpose for the Unix operating system.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... invalid59
At present use of some graphics command, whilst FIT2D is in this mode will result in a core dump. Gradually, these commands will be protected, and warning messages will be issued instead.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... font60
In fact X11R6 allows arbitrary sized fonts to be generated, but this is only available on a smaller percentage of current X-servers, so this possibility has deliberately not been exploited.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... window61
Or in some cases by simply moving the cursor into a new window, depending on how the ``window manager'' has been defined.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... minimised62
On HP booted X-servers xterm uses colour levels within the first 40, so the terminal window remains readable, but on Sun booted X-servers this is not the case.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... visual''63
``Visual'' and ``PseudoColor'', with the American spelling, are X-11 terminology.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... bug64
The definition of whether or not a bug is serious or not rests with the author. Clearly, mis-use of the program, and annoying features do not count, and mistakes in documentation are unlikely to count. The offer does not cover bugs that occur within source code not written by the author e.g. ``jpg'' code (but this seems unlikely). New (experimental) features are similarly not covered. The beer will be a standard ``demi pression'' and not a Palais de la bière tourist sized top price beer. Anyone who ``wins'' a free beer is responsible for paying their own transport to and from the centre of Grenoble. Users who find features which work unusually well are invited to offer a free beer in return $\dots$
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... file65
Great care must be taken when re-defining PATH as if a mistake is made it is possible to loss all system commands.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... Unix66
This may well be a problem limited to Unix systems.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... Unix67
Thanks are due to the ``Free Software Foundation'' (FSF/GNU), without whom a sensible working environment would not have been possible.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... open68
END GRAPHICS FILE may be used to make sure that the file is closed
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... variable69
The variable must be separated from other characters by one or more spaces, a comma, or a <TAB>.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
... value70
Before Version 5.8 variables only work for character input e.g. file names and commands, at Version 5.8 treatment of variables for all input, including integer and real constants was added.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.