Home > Scripts > Models > Factory > cif2hkl.m

iFit/cif2hkl

PURPOSE ^

file_out = cif2hkl(file_in, file_out, lambda, mode, verbose)

SYNOPSIS ^

function [file_out, result] = cif2hkl(varargin)

DESCRIPTION ^

 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: oct.. 23, 2018
 (c) E.Farhi, ILL. License: EUPL.

CROSS-REFERENCE INFORMATION ^

This function calls: This function is called by:
Generated on Tue 23-Oct-2018 22:44:35 by m2html © 2005. iFit (c) E.Farhi/ILL EUPL 1.1