export data from sw object into different file formats
out = EXPORT(obj, 'Option1', Value1, ...)
Different part of the sw object data can be exported selected by the
'format' option. Right now the following formats are supported:
'pcr' Creates part of a .pcr file used by FullProf. It exports the
atomic positions.
'spt' Creates a Jmol script, that reproduce the same plot as used the
built in sw.plot() function. Any additional parameter of the
sw.plot() function can be used.
'MC' Exports a proprietary file format for Monte Carlo simulations.
Other general options:
path Path to a file into which the data will be exported, 'out' will
be true if the file succesfully saved, otherwise false.
fid File identifier that is already opened in Matlab using the
fid = fopen() function. 'out' will be the input fid. Don't
forget to close the text file afterwards.
Format related options:
PCR format:
perm Permutation of the xyz atomic positions, default is [1 2 3].
MC format:
boundary Boundary conditions of the extended unit cell.
'free' Free, interactions between extedned unit cells are
omitted.
'per' Periodic, interactions between extended unit cells
are retained.
Default is {'per' 'per' 'per'}.
If neither 'path' nor 'fid' is given, the 'out' will be a cell containing
strings for each line of the text output.
Example:
cryst = sw('test.cif');
cryst.export('format','pcr','path','test.pcr');
In this example the crystal structure is imported from the test.cif file,
and the atomic positions are saved into the test.pcr file for FullProf
refinement (the pcr file needs additional text to work with FullProf).
Links:
Jmol Wiki: http://wiki.jmol.org/index.php/Main_Page
FullProf: https://www.ill.eu/sites/fullprof