CRYSTALS documentation
====================================

.. toctree::
   :hidden:

   self

.. toctree::
   :maxdepth: 1
   :caption: Contents:
   
   userguide
   crystalsmanual
   cameron


=====
About
=====

The CRYSTALS software comprises CRYSTALS and CAMERON and specially recompiled
versions of SIR92, SHELXS, MCE and Superflip. If installed on your computer, CRYSTALS 
can also import and export data from WinGX Mapviewer, SHELXL and SHELXT, Mercury, and Platon.

The suite of software can solve and find the best fit of a crystallographic structural model to 
indexed and integrated single (or twinned) crystal diffraction data (measured with laboratory 
X-rays, synchrotron X-rays or neutron sources).

Features include:

- absorption corrections
- data reduction
- powerful atomic and structural parameter editor
- hydrogen atom placement
- graphical model of the structure
- sophisticated refinement with constraints and restraints
- various weighting schemes for Fobs
- analysis of residuals
- Fourier maps and contour plots
- publication tables and cifs
- colour thermal ellipsoid plots

The standard user interface is a standard windowed application, with a view of the structural model and
menus and dialogs for carrying out analysis and refinement. A command line version is available and the
command line instructions can be used in the windowed application where advanced options are required.


Several conversion utitlities are also provided:

- Shelx2cry an updated conversion tool for shelx files, which handles weighting schemes, part numbers, partial occupancies, restraints, constraints and special positions.
- Diffin prepares data for CRYSTALS from a variety of diffractometer sources.
- CSD2CRY converts CSD files to CRYSTALS format input files.
- CIF2CRY converts CIFs to CRYSTALS format input files.

The programs are currently available for Windows 7 and 10. A executable for Linux, or compilation 
instructions can be provided on request.
   
   
Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`