RSTBX: A reciprocal space toolbox to autoindex small molecule Bragg
       diffraction, given the reciprocal space vectors.

This is a programmer's toolbox.  All results can be accessed by an API; this
includes the triclinic (primitive) unit cell, all possible higher-symmetry
lattices, change-of-basis-operators to convert to these settings,
miller indices for the observed Bragg spots, and deviations of the
observed spots from the idealized lattice.  Units are in Angstroms and degrees.

Example scripts are in directory indexing.

indexing/tst_auto_monoscan.py: indexes a silicon microcrystal.  Data were
acquired by positioning a CCD detector 90-degrees from the incident beam,
and scanning the monochromatic beam through a number of energies.

indexing/tst_dataset1.py: indexes the same dataset, processed differently
with errors (typographical errors?) in three of the 65 q-vectors.

indexing/do_index.py: contains the core procedures, with the main procedural
parameters.  The algorithm is very sensitive to max_cell_edge_basis_choice;
for the silicon unit cell with edge 5.43 Angstrom, it is not possible to derive
the correct space group if this parameter is set higher than 11.0 Angstroms.


INSTALLATION FROM SOURCE

1) Check out the project from sourceforge:

svn checkout https://cctbx.svn.sourceforge.net/svnroot/cctbx/trunk cctbx_project

2) Change directory to cctbx_project, and add boost & scons:

wget http://cci.lbl.gov/sauter/boost_hot.tar.gz
gunzip -c boost_hot.tar.gz|tar xf -
wget http://cci.lbl.gov/sauter/scons_hot.tar.gz
gunzip -c scons_hot.tar.gz|tar xf -

3) Create new directory cctbx_build & build code:

cd cctbx_build
python ../cctbx_project/libtbx/configure.py rstbx
source ./setpaths.csh
libtbx.scons

4) The cctbx_build/setpaths.csh must be sourced in every login shell so
as to set up the environment.  The compile step can be set to use multiple
processors as follows:

libtbx.scons -j [number of processors]

5) Run examples

cd cctbx_project/rstbx/indexing
rstbx.python test_auto_monoscan.py
rstbx.python test_dataset1.py