/***************************************************************************/
/*      DIAMOND  -  Visual Crystal Structure Information System            */
/***                                                                     ***/
/*      (C) Copyright 1998-2001 Crystal Impact GbR. All rights reserved.   */
/*      Author: Dr. Klaus Brandenburg                                      */
/***                                                                     ***/
/*      Latest update of this Readme File: 27 September 2001               */
/***                                                                     ***/
/*      README.TXT                                                         */
/***************************************************************************/


0. Contents of this Readme File
-------------------------------

1. Installing Diamond
2. Registering Diamond
3. Contacting Crystal Impact
4. Online Support
5. Documentation
6. Common Control Update
7. Bugfixes in Version 2.0a
8. Bugfixes in Version 2.0b
9. Bugfixes in Version 2.0c
10. Bugfixes in Version 2.0d
11. Bugfixes in Version 2.0e
12. Bugfixes in Version 2.0f
13. Changes in Version 2.0g
14. Changes in Version 2.0h
15. Changes in Version 2.1
16. Bugfixes in Version 2.1a
17. Changes in Version 2.1a2
18. Changes in Version 2.1b
19. Changes in Version 2.1c
20. Bugfixes in Version 2.1d
21. Bugfixes in Version 2.1e



1. Installing Diamond
---------------------

You will find all program, sample, and documentation files for Diamond
Version 2.1 on the installation CD-ROM in special archive form. You must
run the supplied installation program SETUP.EXE to perform the installation.

The CD-ROM must contain the following files:

_inst32i.ex_
_isdel.exe
_setup.dll
_sys1.cab
_user1.cab
Data.tag
data1.cab
Diamond.key
lang.dat
layout.bin
os.dat
Readme.txt
Setup.bmp
Setup.exe
Setup.ini
setup.ins
setup.lid

To install and run Diamond Version 2.1, you should have the following
system requirements:

(a) Minimum system requirements
    
	Microsoft Windows 95 (or 98 or ME or NT 4.0 or 2000) operating system
	Personal Computer with Intel i486 (or compatible processor)
	16 megabytes of RAM (Windows NT or 2000: 32 megabytes)
	70 megabytes of free disk space (100 megabytes during installation)
	Graphics resolution of 800 x 600 pixels with 256 colors
	CD-ROM drive
	Microsoft-compatible mouse

(b) Optimum system requirements

	Microsoft Windows 95 (or 98 or ME or NT 4.0 or 2000) operating system
	Personal Computer with Intel Pentium (or compatible processor)
	32 megabytes of RAM (Windows NT or 2000: 64 megabytes)
	70 megabytes of free disk space (100 megabytes during installation)
	Graphics resolution of 1024 x 768 pixels or higher with
	    32,768 or more colors ("High Color", "True Color")
	CD-ROM drive
	Microsoft-compatible mouse


To start the installation, run "Setup.exe" from the CD-ROM, and then
follow the instructions. The installation program will lead you through
the setup process.

Please note the terms of the "End User License Agreement", which will appear
in the second dialog box.



2. Registering Diamond
----------------------

Each installation CD-ROM of Diamond Version 2.1 is supplied with a key file
named DIAMOND.KEY that contains the serial number and the name of the
licensee in encrypted form. Thus no registration is needed.



3. Contacting Crystal Impact
----------------------------

Diamond Version 2.1 provides quick access to the Crystal Impact Web site
beginning with the starting page of Diamond
("http://www.crystalimpact.com/diamond/"), where you can go further,
for example to the "News" page or the "Support" page.

To contact a Crystal Impact sales representative, send email to
sales@crystalimpact.com, fax to +49-228-9813644, or call +49-228-9813643.



4. Online Support
-----------------

In case of trouble with Diamond Version 2.1, please refer to the Diamond
Support Page on the Web, which has the address:

http://www.crystalimpact.com/diamond/support.htm

Or send email to:

support@crystalimpact.com



5. Documentation
----------------

Diamond Version 2.1 includes a Help Library covering all aspects of Diamond
and ist use. To access the Help Library when Diamond is running, choose the
"Help topics" command from the Help menu. You can also access the Help
Library from the Windows 95 (or NT) Start menu:
"Start/Programs/Diamond 2/Diamond Help".


Tutorial

The Help Library now contains a tutorial which had been supplied as Microsoft
Word document in previous updates of version 2.0.


User Manual

Diamond Version 2.1 does not offer a printed user manual. Instead, the
manual is part of the Help Library (see above). The online manual has
the advantage that you can jump to related articles using the hyperlinks
in the Help Library.


Context Help

In Diamond, context-sensitive help is available by pressing the F1 key.



6. Common Control Update
------------------------

Diamond uses list controls (for example the list of atomic parameters
in the data pane) which have a better performance if the latest version
of COMCTL32.DLL is installed on your computer. With the original version
4.00 (which is shipped with the "old" MS Windows 95), no full row selection,
grid, and header drag & drop is available.

The installation program will copy the update to Common Control version
4.72 as self-extracting setup program 40COMUPD.EXE into the "ComCtl32 Update"
sub-directory of the Diamond program directory.

So you can check the version of your current implementation of COMCTL32.DLL:

1. From the Windows Explorer, choose the "system" (or "system32") sub-directory
   of your Windows 95 (or NT, rsp.) directory, e.g. "Windows\system".
2. In the Windows System Directory, click on the file "COMCTL32.DLL" with
   the right mouse button, and choose the Properties command from the
   context menu.
3. In the Properties dialog, select the Version tab sheet. The version number
   is given in the File Version field.

To install a newer version of COMCTL32.DLL, run the file 40COMUPD.EXE from
the "ComCtl32 Update" sub-directory of the Diamond program directory, and
follow the instructions.



7. Bugfixes in Version 2.0a
---------------------------

Date of Release: 12 June 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
                 FINSGRN.DAT

The following bugs of version 2.0 have been removed in version 2.0a:

- The '&' character did not appear in the Licensee field in the About Diamond
  dialog box.

- Wrong angles in the list of distances and angles which is displayed in the data pane.

- Wrong restrictions in the Cell parameters dialog, if the space group of the current
  compound was trigonal.

- Some symmetry matrices were coded wrong in the space group info file FINSGRN.DAT,
  for example "x,x+2,z" instead of "x,2x,z". This error affected some trigonal and
  hexagonal space groups.

- Automatic recognition of Wyckoff symbols and multiplicities did not work correct
  during file conversion and after editing of atomic parameters.

- Symmetry matrices such as "x,2x,z" were given as "x,x,z", for example in the
  Symmetry dialog.

- When creating atoms from the Add atoms dialog, the created atoms sometimes
  got wrong atom codes, containing illegal symmetry indexes. This led to errors
  or crashes when displaying these codes in the atom list in the data pane.



8. Bugfixes in Version 2.0b
---------------------------

Date of Release: 25 June 1998

Affected file:	DIAMOND.EXE

The following bugs of version 2.0a have been removed in version 2.0b:

- "Create infinitesimal bonds" has been replaced by the correct term
  "Create broken-off bonds" in the Fill coordination spheres dialog.

- When calling the function "Add all atoms" from the Structure menu, all but
  the last atom from the parameter list were created.

- On some installations, Diamond crashed everytime you press the right mouse button
  to request a context menu. This crash did also appear when using Shift+F10 or
  the context menu key on a MS Windows 95 keyboard.



9. Bugfixes in Version 2.0c
---------------------------

Date of Release: 3 August 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
                 SGRINFO.DLL

The following functions have been changed/added or removed in version 2.0c:

- The site symmetry symbol (e.g. "2.mm" for the site "2a" in space group P42cm; no. 101)
  is now available in the atomic parameter list in the secondary (text) pane as well as
  in the info window of the Symmetry dialog.

- In the list of created atoms as well as in the list of bonds between created atoms,
  the columns for coordinates have been splitted to three columns each, that means X,
  Y, and Z will now be treated independently from each other (important if you forward
  the list to a spreadsheet or word processor table).

- In the Connectivity dialog (command "Structure/Connectivity..."), you can now check
  distances up to a maximum of 10 Angstroems. (The old limit was 5 Angstroems.)

The following bugs of version 2.0b have been removed in version 2.0c:

- When you pushed the "Connect" button in the Connectivity dialog (command "Structure/
  Connectivity..."), the current settings in the dialog were ignored. Instead, the
  settings valid when opening the dialog were used.

- In some cases, Diamond showed "-1.#IND0" instead of an angle value when displaying the
  (current) orientation.

- In the Load dialog, a dummy value was displayed for Journal coden, volume and pages
  instead of the correct values.

- In most network installations, Diamond had no access to the Key File, which contains
  serial number and name of the licensee, so that you had to edit the path to the Key File
  manually after installation on every Client computer that accessed Diamond on the server.

- In the Cell Parameters dialog, the wrong input fields were disabled for some crystal
  systems, which led in some cases to the wrong error message "Cell parameters do not
  fit with the current space group...".

- In the Symmetry dialog, short Hermann-Mauguin symbols of monoclinic space groups
  were not accepted in some cases.

- Space group recognition from symmetry matrices did not work correct. This affected
  the import of structural data from a SHELX input file.

- In the File/Open dialog, you could select the "Crystal Visualizer" format, although
  Diamond version 2 does not longer support this old file format.



10. Bugfixes in Version 2.0d
----------------------------

Date of Release: 12 August 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL


The following bugs of version 2.0c have been removed in version 2.0d:

- In the File/Search dialog, the "Start" button was disabled when you set the search
  directory via the "Browse" button. When you searched for elements (category Chemical
  composition), also files matched that contained no atomic parameters.

- "Broken-off" bonds (defined in the Coordination Spheres dialog) were not displayed
  properly in the Rendering mode.

- Import of XYZ format did not work correct. Now it works (atom coordinates refer to a
  pseudo-cell of a=b=c=100 Angstroems and all angles 90 degrees and space group "P1").



11. Bugfixes in Version 2.0e
----------------------------

Date of Release: 25 August 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL


The following bugs of version 2.0d have been removed in version 2.0e:

- Slight changes of numbers affixed with standard uncertainty ("1.2345(6)") when reading
  from a CIF file in some cases. For example "1.2345(6)" could become "1.2308(6)".
  The changes took influence on the digits behind the decimal point only.

- When reading atom cards from a SHELX file, the electron density of a Q record was
  interpreted as the second anisotropic displacement parameter, while the isotropic
  displacement parameter (mostly 0.05 on a Q record) was interpreted as the first
  anisotropic displacement parameter.

- When writing atom cards into SHELX format (using the File / Save as function), the
  site occupation factors were not written in some cases. That means the SHELX programmes
  would have read the isotropic displacement parameter as site occupation factor instead.

- System hang-up when formatting data sheet contents caused by some "illegal" combinations
  of backslash and formatting character.

- Atomic coordinates 1/3 and 2/3 on special sites were not recognized as 1/3 and 2/3, rsp.,
  if the input values were inexact. This led to the wrong Wyckoff position in the atomic
  parameter list.

- Error in the Windows resource handling when using user-defined texts in rendered mode.
  This could lead to strange results (especially font errors) when working a long time
  with a structure picture or when using the Rock'n'Roll function.

- The structure document was not marked as modified if Rock'n'Roll has been applied to
  it but no other changes were made. (The structure window was closed without request
  for saving or not.)



12. Bugfixes in Version 2.0f
----------------------------

Date of Release: 15 September 1998

Affected file:  DIAMOND.EXE


The following bugs of version 2.0e have been removed in version 2.0f:

- When creating the symmetry-equivalent sites, in some few cases sites with similar
  coordinates were not considered to be equal. This affected especially some trigonal
  and hexagonal space groups.

- In the data sheet coordinates of some special sites were not given as fraction
  (e.g. "0.25000" instead of "1/4", or "0.33333" instead of "1/3").

- Long symmetry operations such as "-0.33333+x-y,0.66667-y,0.33333+z" were not formatted
  correctly in some cases (atom list, data sheet).

- Incomplete drawing of thick bonds in rendering mode (but not in standard mode) in some
  cases if at least one of the bonds had the attribute "Invisible".

- If a full version of Diamond was installed after the demo version, the full version ran
  in demo mode, although the key file DIAMOND.KEY was present.

- In the VRML export of the structure picture, Diamond did not make use of user-defined
  text, atom and bond labels as well as of the unit cell axes a,b,c and cell edges.



13. Changes in Version 2.0g
---------------------------

Date of Release: 7 October 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
				 SGRINFO.DLL


The following functions have been changed/added or removed in version 2.0g:
[These changes are not mentioned in the online help file.]

- Diamond now uses an enhanced algorithm for the drawing of cell edges. This affects
  only ball-and-stick and space-filling model in the standard (not rendering) mode.
  This algorithm avoids wrong overlap of atoms and cell edges, especially when drawing
  packing diagrams in a clinographic projection. (Older versions drew every cell edge
  in one part, whereas the new algorithm uses as many segments as needed.) The enhanced
  algorithm also calculates cutting between cell edges and atoms on or nearby the cell
  edges or corners.
  If you want to switch off enhanced cell edge drawing, disable the checkbox "Enhance
  cell edge drawing" in the "Objects/Cell edges" dialog.

- A new page on the "File/Properties" dialog shows the distribution of created atoms
  on the different atom types of the current structure. This information substitutes
  the old "Current formula", which was used in Diamond version 1.x on the "Display/
  Data status" dialog.

The following bugs of version 2.0f have been removed in version 2.0g:

- When saving structural data or the contents of the data sheet or lists in a text format,
  the default file extension DSF was not changed to "TXT", "CSV" etc. (You had to change
  it manually before saving without overwriting the DSF file.) If the user does not
  specify an extension, this is appended automatically. To suppress appending of an
  extension, use a name ending with a dot.

- The selection of bonds was difficult if the bond's projection in the structure picture
  was (nearly) vertical or horizontal.

- In some cases, thick bonds appeared as convex polygons, if one of the connected atoms
  had a radius of (nearly) zero.

- Fragmentated bonds had not shading edge.

- When changing the space group to hexagonal, Diamond did not check for the 120 degree
  angle.

- The default bond design was not saved properly in the Diamond configuration file.
  Thus, after each restart of Diamond, bonds of new or imported structures got the
  default setting "thin bond with auto color". In some cases, "Black on white mode"
  was not restored properly after a restart of Diamond.

- When measuring distances, angles or torsion angles, Diamond did not check properly
  if the measured atom pair, triplet or quadruplet, rsp., was already in the list.
  Moreover, measured distances, angles and torsion angles were not re-calculated after
  changes of structural parameters.

- When using Undo or Redo function, the list of distances and/or angles in the data pane
  was not updated automatically.



14. Changes in Version 2.0h
---------------------------

Date of Release: 19 November 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
				 SGRINFO.DLL


The following functions have been changed/added or removed in version 2.0h:
[These changes are not mentioned in the online help file.]

- You can now select which atom types are to be displayed in the legend ("Objects/Legend...").
  This gives you the opportunity to suppress atom types although they are part of the
  structure picture. The checkbox "Hide atom types not used in structure picture" has been
  moved from the "Legend" dialog box to the "Select atom types for legend" dialog box.

- There is now a second way to insert bonds between two atoms each. The "Insert bond" command
  from the Structure menu starts a mode where you can connect two atoms each with a bond.
  In this mode, the cursor changes to a special symbol. Then click on the first, then on the
  second atom where the bond is to be inserted. The structure picture will be refreshed
  automatically by Diamond after the second atom has been clicked. Now you can continue with
  the second pair of atoms, etc. To end this mode, choose the "Insert bond" command again,
  or press the Escape key. (The cursor will change to its usual arrow symbol.)
  The previous method still works with the "Insert bond" icon in the Build toolbar.

- Atoms can now be deleted directly from the atomic parameter list (Data pane) with the
  new command "Delete atom(s)" from the context menu of the atomic parameter list (Data pane).

- The data sheet (Data pane) can now display the Site Symmetry Symbol of each atom of the
  parameter list. Wyckoff symbol and Site Symmetry symbol can be hidden using the dialog
  "Settings for data sheet" ("Settings..." command from the context menu), which has been
  extended for that case.

- There is now a second way to build a single polyhedron. If three or more atoms have been
  selected, Diamond asks you if you want to use these N selected atoms as N central atoms
  for N polyhedra or if you want to build a single polyhedron with these N atoms as coordinating
  atoms of the polyhedron. If you choose the second method, you will be prompted for the
  central atom of the polyhedron to be constructed. (Diamond proposes the atom closest to the
  center of the selected atoms.) You can also tell Diamond to create a Dummy atom as central
  atom.


The following bugs of version 2.0g have been removed in version 2.0h:

- Coordinate triplets have sometimes been wrong formatted in the "Object Info" window, which
  displays infos about the clicked object when Object Info mode is active.

- If you used formatting symbols for individual text for atom or bond labels, these labels
  were not formatted correctly (e.g. superscripts or subscripts). If you edited or changed
  the individual text, the "Apply" button in the "Atom labels" or "Bond labels" dialog was
  not activated.

- In some cases, formulae in the data sheet were cut, e.g. "La4Ti4S4O" instead of (correct)
  "La4Ti4S4O10".



15. Changes in Version 2.1
--------------------------

Date of Release: 21 December 1998

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
		 SGRINFO.DLL
		 DIAMOND.HLP
		 DIAMOND.CNT


The Help Library has been updated and contains all changes, enhancements, and bugfixes
made from version 2.0 to 2.1.

The following functions have been changed/added or removed in version 2.1:

- (This is both an enhancement and a bug removal)
  The "Display/View" dialog now differentiates between h,k,l and u,v,w values to specify
  a defined orientation. h,k,l are the Miller indexes describing a plane that is parallel
  with the xy plane of the view coordinate system, that means parallel with the screen
  or printout page, whereas u,v,w define the three components of a vector in crystal
  coordinates that is to be transformed to the z-axis of the view coordinate system, that
  means shall point towards the user. In previous versions the hkl values led to wrong
  results if they were different from 0, 1, or -1.

- Bond labels may now rotate with the bond axis. The new attribute "parallel" has been
  added to the existing alignment attributes for labels (centered, left, right).


The following bugs of version 2.0h have been removed in version 2.1:

- Printing of rendered pictures. Previous versions of Diamond needed a large amount of
  memory (RAM) to buffer the contents of the printout page. That was often too much for
  normal computers. The printing failed in these cases because of too low memory, or
  Diamond announces "success" but no printout left the printer.
  Diamond now uses banding for rendered printouts, that means it prints the picture in
  smaller portions that need less memory. See Help Library for details.

- Picture did not refresh after changing the page format with "File/Printer setup...".

- Axes of the coordinate system appeared ten times thicker if a thickness greater than
  zero has been set in standard mode. In rendered mode, the axes appeared only one pixel
  wide, regardless of the setting for the line thickness. The labels a,b,c or x,y,z, rsp.,
  appeared too small when printed in rendering mode.
  The positioning of the labels x,y,z or a,b,c, rsp., has been improved to reduce overlap
  with the axes.

- The alignments for labels "Left" and "Right" have been swapped to avoid misunderstandings.

- The configuration did not register changes of the model (wires, ball-and-stick, space-
  filling), projection, stereo, depth cueing, lighting, and rendering, if these settings
  were changed by use of the corresponding icons in the Display toolbar only.



16. Bugfixes in Version 2.1a
----------------------------

Date of Release: 18 January 1999

Affected file:  DIAMOND.EXE

The following bug of version 2.1 has been removed in version 2.1a:

- There was still an error in the function that calculates the size of a band (and the
  number of bands) for printing in rendering mode. Sometimes the number of bands was much
  too high, in several cases the program crashed.



17. Changes in Version 2.1a2
----------------------------

Date of Release: 27 April 1999

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
		 DIAMOND.HLP
		 DIAMOND.CNT

The following functions have been added to version 2.1a2:

- The VRML files created from a structure picture have become smaller, since they now use
  "DEF" statements for material properties of objects such as spheres (for atoms), cylinders
  (for bonds), etc.
  Settings for a perspective or orthographic camera are now used in the VRML file to specify
  the initial size of the structure in the VRML browser. The previous default browser settings
  mostly let the scenery be shown too small or too large.

- If anisotropic displacement parameters are defined for a crystal structure, but some atom
  types use only isotropic or no displacement parameters (especially hydrogen), the flag
  "No ellipsoid representation" is now activated for these atom types. (You can find this
  setting on the "Radii" tab of the "Edit/Atom types..." dialog.

- The new chapter "Highlights" has been added to the Diamond Online Help. This chapter
  emphasizes what makes Diamond so outstanding in comparison with other crystal structure
  drawing programs.

- The "About" dialog box of the demonstration version now uses more buttons to access
  important chapters of the online help to get a better and faster introduction into Diamond.

The following bugs of version 2.1a have been removed in version 2.1a2:

- The legend of atom types, the coordinate system showing the current orientation and the
  setting that shows the unit cell base vectors a,b,c or not, was not properly saved in the
  Diamond configuration file Diamond.ini.

- User-defined text did not appear in the structure picture when copied as Windows metafile,
  although it did in previous versions of Diamond 2.x.

- A VRML file (*.WRL) created by Diamond from a structure picture may have caused errors
  if cell edges with a thickness of zero were displayed. (In the structure window, a thickness
  of zero makes cell edges lines only one pixel wide, but the VRML file uses cylinders for
  cell edges, and a radius of zero causes the error.)



18. Changes in Version 2.1b
---------------------------

Date of Release: 7 June 1999

Affected files:  DIAMOND.EXE
                 CONVERT.DLL

Users who upgrade from version 2.1a to 2.1b using patch21b.zip, please read also the section
"Changes in version 2.1a2".

The following function has been changed in version 2.1b:

- The y-axis of the histogram of calculated distances in the Connectivity dialog now has ticks
  for the number of neighbouring atoms within a 2 picometers wide distance class.

The following bugs of version 2.1a2 have been removed in version 2.1b:

- If you registered files with extension .CIF in the MS Windows(-NT) Explorer, double-clicking
  on a CIF file name or symbol opened Diamond but did not open automatically the CIF file. The
  same happened for other foreign file formats of Diamond.

- When you tried to open the "Choose Center" dialog from the "Fill Box" or "Fill Sphere" dialog
  (commands "Structure/Fill/box..." and "Structure/Fill/sphere...", rsp.), Diamond crashed.
  Now it works, and you can choose another symmetry-equivalent atom as center of a box or
  sphere, rsp.



19. Changes in Version 2.1c
---------------------------

Date of Release: 2 August 1999

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
                 DIAMOND.HLP
                 DIAMOND.CNT

The following function has been added in version 2.1c:

- Diamond can now import structural data from the Philips X'Pert Plus IDF file format
  (bibliographic data, cell parameters, space group, and atomic parameters, including
  standard uncertainties and displacement parameters).

The following bugs of version 2.1b have been removed in version 2.1c:

- If the option "Automatic adjustment" was active (see command "Display/Adjust..."), this automatic
  adjustment was not effective when printing or using print preview, in Windows metafile,
  bitmap, and VRML export.

- When you shifted the coordinate system, which is used to display the current orientation,
  or the legend of atom types, the new position was not stored in Diamond's configuration file.
  When you created a new structure picture, the coordinate system or the legend, rsp., appeared
  at the old position, instead.

- When using the View dialog (command "Display/View...") the view coordinates of the atoms were
  not updated after you changed the viewing direction with h,k,l values.

- When you opened a foreign format file with Diamond from the MS Windows (NT) Explorer,
  e.g. a CIF file with the "Open with..." command, the styles and radii of the atom types were
  not correctly initialized. This did not happen when you opened the file using the "File/Open"
  command or from the recent file list (at the bottom of the File menu).

- When opening a foreign format file, in some cases Diamond reported an "Unknown file format"
  error. This was caused by a timing problem, and thus the error message appeared only on some
  computers depending on the operating system and the processor's speed. The error appeared
  almost everytime when "Norton Speedstart" was active on the computer, as some users reported.

- When reading an XYZ file, Diamond assumed element symbols in the first column but no atom
  symbols (e.g. "Fe1"). Thus no atom symbols were assigned to the atoms in the parameter list.
  Now Diamond can also interpret element symbols from atom symbols and imports the atom symbols,
  too.



20. Bugfixes in Version 2.1d
----------------------------

Date of Release: 15 November 2000

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
                 DIAMOND.HLP
                 DIAMOND.CNT

The following bugs of version 2.1c have been removed in version 2.1d:

- When searching for structure data in "foreign" (i.e. non-DSF2) formatted files ("Search..."
  command in the File menu), temporary files were not deleted.

- Format error when exporting structure data with huge coordinates (>= 100,000 or <= -10,000)
  into XYZ format.

- When saving a Diamond document with a new name, the previous name appeared in the status bar,
  although the document was correctly saved with the new name.



21. Bugfixes in Version 2.1e
----------------------------

Date of Release: 27 September 2001

Affected files:  DIAMOND.EXE
                 CONVERT.DLL
                 DIAMOND.HLP
                 DIAMOND.CNT

The following bugs of version 2.1d have been removed in version 2.1e:

- The function that searches for molecules, using a recursive search for neighbouring atoms,
  had a maximum recursion depth of only 128 and displayed a rather encryptic error message
  "<function name>: Maximum recursion depth encountered!". Now the recursion depth is limited
  by 16384 and the message has been replaced.

- The function that checks for file format did not initialize correctly in some cases.

- When deleting atoms from a structure picture by selecting them in the "list of created atoms"
  in the right half of the Diamond window, the wrong atoms could be deleted, if the atoms
  were not sorted for sequential numbers (default sort order) but e.g. for increasing x-coordinates.

- The amount of memory space used by the Edit/Undo and Redo function has been reduced for the
  cases where only display options have changed, e.g. when rotating a large structure picture
  stepwise using the keyboard.

- The function "Edit/Select molecules" did not work properly under some circumstances, if
  more than one atom has been selected.

- There are now three instead of two commands in the Help menu that display pages from the
  Crystal Impact web site. These are:
  -- "Help/News From the Web",
  -- "Help/Update",
  -- "Help/Support".

- In some cases, selected bonds were not deleted correctly when using commands such as
  "Destroy bonds" from the context menu, when no atom was selected at the same time.

- When reading structural data from a file using XYZ format, i.e. containing no cell parameters
  and atoms with cartesian coordinates, the structure was not correctly transformed to a
  (pseudo-)crystal structure. The cell parameters were too short in some cases, leading to
  close encounters of the atoms at the edges or faces of the pseudo-unit cell, thus making
  simple molecular structures polymeric. Now cell parameter a is 2.5 Angstroem longer than the
  x-dimension of the molecule. Ditto for b (y) and c (z).
  When the XYZ file contained blank lines after the last atom record, the last atom was duplicated
  the often a blank line appeared.
