Whatsnew.rtf                                                  2 August 2002

                        Crysfire 2002:  What's New?

Crysfire 2000 users will find that the front-end interface largely remains
familiar, but that the new Crysfire is now a close-coupled system, faster, 
more robust and easier to use.  Nothing has been lost and there are several 
powerful new facilities.  The source code for the command module of Crysfire 
2002 is actually four times as large as its equivalent in Crysfire 2000.

All facilities can now be run directly from the main command menu, including
programs that previously would only run as standalones.  Another new feature 
is that on restarting Crysfire in a particular data directory, the most 
recently used dataset will automatically reload.

The online help has been redesigned and extended, supported by a clearer and 
more comprehensive manual (twice the size of its predecessor).  All 
documentation for Crysfire and its supported indexing programs can now be 
viewed directly from the Crysfire command menu using new VM (View Manual) and
VF (View File) commands.

Although Crysfire 2002 will take advantage of the facilities of Windows when 
it finds itself running in that environment, it is still essentially a DOS 
suite, designed to run on almost any PC anywhere in the world, including the 
rather basic equipment that may be all that is available to students in 
developing countries.

Of course, since indexing can be a computationally intensive process, Crysfire
will be seen at its best when running at GHz speeds on a modern Pentium or 
Athlon PC, under Windows 95 or later. Nevertheless, it will still get there 
eventually on any PC that meets its very basic requirements (640K RAM, a hard
disk of some sort and DOS 5 or later).

An obvious change, and hopefully an improvement, is the new IN (=index)
command, which launches indexing programs directly (including Mmap - see 
below), automatically reloading the current dataset on returning (this cycle 
was previously a little clumsy and required several user commands).

All previous indexing programs continue to be supported (some with 
considerable improvements), plus a completely new program Mmap, which can be
used both for ab initio indexing and for topographical scans of solution 
space, since it generates a visual colour-contoured map of the hills and 
valleys of figure of merit plotted against lattice parameters.

A merit-surface map provides a clearer picture in which the central peak 
reveals itself as likely to be a physically correct solution because of its
narrow and compact cross-section, while others (not shown), which are merely
pseudo-solutions, prove to lie on ridges and other extended features in 
solution space.

The new M1 and M3 commands display the three principal topographic sections 
centred on the currently stored cell.  M1 displays all three together as 
thumbnails within a single screen, while M3 displays three more detailed 
consecutive full-screen views.  A more general MM command generates 
individual maps under more detailed user control.  Mmap's indexing mode 
can also be accessed from the IN command.

A new LC (Load Cell) command allows trial solutions to be loaded from Crysfire
or Chekcell summary files to simplify such investigations.  Since the next
task is often to assess its topography maps, a shortcut into the M1/M3 map 
sequence is provided.

Another new feature is that, during indexing runs, after the summary file has
been displayed, all solutions are run through a system version of Ton Spek's
Le Page program then redisplayed for comparison in reduced-cell form.  This
highlights the relations between trial solutions, including those which are
actually equivalent, though previously found in different settings (and, 
equally important, those that are non-equivalent derivative cells, though 
their volumes might have suggested that they were different settings of the 
same solution).

Also new is an approximate ab-initio volume estimate which is reported 
whenever a dataset is loaded, with a suggested rescale factor if it seems
likely to be outside the volume range for which most indexing programs have
been optimised.  This can become important as SDPD attempts increasingly 
ambitious structures, even including proteins (e.g. a new form of zinc 
insulin: Von Dreele, 2002).

At the other end of the scale, high-pressure/high-temperature experiments 
often unavoidably yield sparse datasets from phases that are not observable
under ambient conditions, and which contain fewer than the 20 observed lines
regarded as the absolute minimum by many indexing programs.

A new EP (Extend Pattern) command can automatically extend any sparse pattern
by adding higher orders of observed lines until the total has been expanded
to 20.  While this obviously cannot increase the amount of information
present, it permits more programs to run, providing a broader basis for
hypotheses about the cell (or at least sub-cell) that is present.

Finally, the logfile has been made considerably more comprehensive, so that
its record now acts more nearly as an automated laboratory notebook for 
indexing work on each dataset name.


                                Summary

General Improvements

* Completely rewritten:  faster, close-coupled, more robust and easier to use.
* Everything runs directly from the main command menu, including previous 
  standalone programs.
* On restarting Crysfire, the most recently used dataset will automatically
  reload.
* Improved online help, and a clearer and more comprehensive manual.
* All documentation for Crysfire and supported indexing programs can be viewed
  directly using new VM (View Manual) and VF (View File) commands.
* Automatically takes advantage of the facilities of Windows and fast modern
  processors when running in those environments.
* But will still run on a very basic PC anywhere in the world (minimum 
  requirements: 640K RAM, a hard disk of some sort and DOS 5 or later).
* All previous indexing programs still supported (some with considerable 
  improvements).
* Better support for sparse datasets with less than 20 lines from 
  high-pressure/high-temperature experiments (including the EP command 
  described below).
* A more comprehensive logfile, now closer to an automated laboratory notebook
  for indexing work on each dataset.

Main New Features

* New IN (=index) command, which launches indexing programs directly, 
  automatically reloading the current dataset on returning (this cycle 
  previously required several commands).
* A completely new indexing program Mmap, both for ab initio indexing (via the
  IN command) and for topographical scans of solution space in which it 
  generates a visual colour-contoured map of the figure of merit surface 
  plotted against lattice parameters. 
* New M1 and M3 commands to display the three principal topographic sections
  centred on the currently stored cell - M1 as three thumbnails within a 
  single screen, M3 as three more detailed consecutive full-screen views.
* A general MM command to generate individual merit-maps under more detailed
  user control.
* New LC (Load Cell) command to load trial solutions from Crysfire or Chekcell
  summary files (since the next task is often to assess its topography maps,
  a shortcut into the M1/M3 map sequence is provided).
* Reduced-cell summaries: after the summary file display in indexing runs, 
  all solutions are run through a system version of Ton Spek's Le Page program
  and redisplayed as a summary table in reduced-cell form.
* An approximate ab-initio volume estimate reported whenever a dataset is 
  loaded, with a suggested rescale factor if a large cell seems likely 
  (cf Bob Von Dreele's powder structures of proteins!).
* New EP (Extend Pattern) command to automatically extend any sparse pattern
  by adding higher orders of observed lines until the total has been expanded
  to 20 (this obviously cannot increase the amount of information present,
  but it permits more programs to run)
 

Robin Shirley