file_out = cif2hkl(file_in, file_out, lambda, mode, verbose)
Read a CIF/CFL/SHX/PCR crystallographic description
and generates a HKL F^2 reflection list.
When the argument is a chemical formula (elements separated with spaces), or
a COD ID, a search in the Crystallography Open Database is made.
file_out = cif2hkl('cod: Mg O');
file_out = cif2hkl('cod: O3 Sr Ti');
file_out = cif2hkl('cod: 1532356');
The formula should be given in Hill notation, e.g. C, then H, then other
elements in alphabetical order.
file_out = cif2hkl('gui'); show a dialogue box to enter COD ID, formula, file path
This requires proxy settings to be set (when behind a firewall)
ProxyHost='proxy.ill.fr'; % Proxy address if you are behind a proxy [e.g. myproxy.mycompany.com or empty]
ProxyPort=8888; % Proxy port if you are behind a proxy [8888 or 0 or empty]
java.lang.System.setProperty('http.proxyHost', ProxyHost);
com.mathworks.mlwidgets.html.HTMLPrefs.setUseProxy(true);
com.mathworks.mlwidgets.html.HTMLPrefs.setProxyHost(ProxyHost);
java.lang.System.setProperty('http.proxyPort', num2str(ProxyPort));
com.mathworks.mlwidgets.html.HTMLPrefs.setProxyPort(num2str(ProxyPort));
Syntax: [file_out, result] = cif2hkl(file_in, file_out, lambda, mode, verbose)
Input:
file_in: name of CIF/CFL/PCR/ShellX file (char) or COD entry or COD formula
file_out: name of output file, or empty for '<file_in>.laz' (char)
lambda: minimum wavelength used for generation of HKL peaks. Default is 0.5 (scalar, Angs)
mode: file conversion mode 'p'=powder, 'x'=single crystal, '-'=no/unactivated
verbose: verbosity level, 0 or 1 (scalar)
Output:
file_out: the path to the generated output
result: command result (char)
Revision: Nov. 26, 2018
(c) E.Farhi, ILL. License: EUPL.