Good afternoon everyone,
I am working on getting porting the crystallography extension and space group
support into Avogadro 2. What is missing from Avogadro 2 is a look-up of
rotation matrices and origin shift vectors for a given space group. Do you
believe it is possible to extend Sgplib so that I can get these quantities when
specifying just the space group (either Hall symbol/number or international
symbol/number)?
Here's what I've done so far
1. I have added support for rotation matrices and origin shift vectors in
Avogado2's UnitCell class and added a fillUnitCell method to crystaltools.cpp.
A filled unit cell can then be given the the Spglib routines for further
action. (The rotation matrices and origin shift vectors are only available if
read from a cml file where they have been specified in <transform3> child nodes
of <symmetry>.)
2. Once a filled unit cell is generated all AvoSpglib/Spglib routines are
nearly unchanged when ported into Avogadro2.
Here's an example of what I mean.
int numRotations = get_rotation(int HallNumber,
int rotation[][3][3],
double origin_shift[][3])
HallNumber is read as input and rotation and origin_shift are populated on
output.The length of the rotation and origin_shift arrays is numRotations.
Using the space group "F 4d 2 3 -1d" (#525) there are 192 rotation matrices and
origin shift vectors.
Thanks,
Albert
------------------------------------------------------
Albert DeFusco, Ph.D.
Research Assistant Professor
Technical Director, Center for Simulation and Modeling
University of Pittsburgh
Pittsburgh, PA 15260
412-648-3094
http://www.sam.pitt.edu
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