gtCrystCalculateReflections.m

function [hkl, theta, hkil, sintheta] = gtCrystCalculateReflections(latticepar, mintheta, maxtheta, sg, typelist, filename)
% GTCRYSTCALCULATEREFLECTIONS  Calculate the reflections list using python 
%                              from xfab library in fable
%     [hkl, theta, hkil, sintheta] = gtCrystCalculateReflections(latticepar, mintheta, maxtheta, sg, typelist, filename)
%     ------------------------------------------------------------------------------------------------------------------
%
%     INPUT: 
%       latticepar      = lattice parameters <double 1x6>
%       mintheta        = minimum sin(theta)/lambda allowed <double> {0.0001}
%       maxtheta        = maximum sin(theta)/lambda allowed <double>
%       sg              = spacegroup number <int>
%       typelist        = type of list <string> [{'all'}/'unique']
%       filename        = filename for output <string>
%
%     OUTPUT:
%       hkl      = reflection list <double>
%       theta    = theta value for each reflection <double>
%       hkil     = hkil indexes if needed <double>
%       sintheta = sind(theta)/lambda <double>
%
%
%     Version 001 03-12-2012 by LNervo


if ~exist('latticepar','var') || isempty(latticepar)
    load parameters;
    latticepar = parameters.cryst(1).latticepar;
end
if ~exist('mintheta','var') || isempty(mintheta)
    mintheta = 0.0001;
end
if ~exist('maxtheta','var') || isempty(maxtheta)
    load parameters;
    tmp = parameters.labgeo.detanglemax;
    maxtheta = sind(tmp)/gtConvEnergyToWavelength(parameters.acq.energy);
    clear tmp
end
if ~exist('sg','var') || isempty(sg)
    load parameters;
    sg = parameters.cryst(1).spacegroup;
end
if ~exist('typelist','var') || isempty(typelist)
    typelist = 'all';
end
if ~exist('filename','var') || isempty(filename)
    filename = 'reflections_';
end

latticepar_str = sprintf('%f ', latticepar);
script_file = fullfile('/users/',getenv('USER'),'matlabDCT','zUtil_Python','reflections_list.py');
cmd = sprintf('python26 %s %s %f %f %d %s %s',...
              script_file,latticepar_str,mintheta,maxtheta,sg,typelist,filename);
[~,msg]=unix(cmd);
disp(msg)

[C,Cmat] = gtReadTextFile([filename typelist '.txt'],'%f %f %f %f','\n','#',[1 3]);
hkl = Cmat(:,1:3);
sinth = Cmat(:,4);

if nargout > 1
    load parameters;
    energy = parameters.acq.energy;
    theta = asind(sinth)*gtConvEnergyToWavelength(energy);
    if nargout > 2
      % for planes with Miller Indexes hkl -> hkil
      hkil = hkl;
      hkil(:,4) = hkl(:,3);
      hkil(:,3) = -hkil(:,1)-hkil(:,2);

      disp('  h   k   i   l   theta')
      disp('-------------------------')
      for ii=1:size(hkl,1)
          fprintf('%3d %3d %3d %3d %7.3f\n',hkil(ii,:),theta(ii))
      end
      if nargout > 3
          sintheta = sinth;
      end
    end
else
    disp('  h   k   l   sin(theta)/lambda')
    disp('---------------------------------')
    for ii=1:size(hkl,1)
        fprintf('%3d %3d %3d %7.3f\n',hkl(ii,:),sinth(ii))
    end
end

end % end of function