gtCrystCalculateSymmetryOperators : changed output format for this function

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

git-svn-id: https://svn.code.sf.net/p/dct/code/trunk@956 4c865b51-4357-4376-afb4-474e03ccb993

zUtil_Cryst/gtCrystCalculateSymmetryOperators.m

-function [perm, rot, sg_rot, sg_trans] = gtCrystCalculateSymmetryOperators(sg, crystal_system)
+function [symm, opsym] = gtCrystCalculateSymmetryOperators(sg, crystal_system)
 % GTCRYSTCALCULATEREFLECTIONS  Calculate the symmetry operators list using python 
 %                              from xfab library in fable (sg.py)
-%     [perm, rot, sg_rot, sg_trans] = gtCrystCalculateSymmetryOperators(sg, crystal_system)
-%     -------------------------------------------------------------------------------------
+%     [symm, opsym] = gtCrystCalculateSymmetryOperators(sg, crystal_system)
+%     ---------------------------------------------------------------------
 %
 %     INPUT: 
 %       sg             = spacegroup number <int>
 %       crystal_system = crystal system <string>
 %     
 %     OUTPUT:
-%       perm     = set of indistinguishable lattice permutations
-%       rot      = set of unitary rotation matrices corresponding to the indistinguishable lattice permutations
-%       sg_rot   = rotations (complete list using symmetry operators)
-%       sg_trans = transition values from symmetry operators
+%       symm = <struct 1xN> contains :
+%           .perm = set of indistinguishable lattice permutations <double 3x3>
+%           .rot  = set of unitary rotation matrices corresponding to the
+%                   indistinguishable lattice permutations <double 3x3>
+%       opsym = <struct 1xM> contains :
+%            .sg_rot   = rotations (complete list using symmetry operators) <double 3x3>
+%            .sg_trans = transition values from symmetry operators <double 1x3>
 %
 %
 %     Version 001 10-12-2012 by LNervo
@@ -33,19 +36,14 @@ cmd = sprintf('python26 %s %d',script_file,sg);
 disp(msg)
 
 % read produced files      
-perm     = gtReadTextFile(['perm_' crystal_system '.txt'],'%f %f %f',' ','#',[3 3]);
+perm      = gtReadTextFile(['perm_' crystal_system '.txt'],'%f %f %f',' ','#',[3 3]);
 rotN      = gtReadTextFile(['rot_' crystal_system '.txt'],'%f %f %f',' ','#',[3 3]);
 sg_rotN   = gtReadTextFile(['sg_rot_' crystal_system '.txt'],'%f %f %f',' ','#',[3 3]);
 sg_transN = gtReadTextFile(['sg_trans_' crystal_system '.txt'],'%f %f %f',' ','#',[1 3]);
 
-if nargout > 1
-    rot = rotN;
-    if nargout > 2
-      sg_rot = sg_rotN;
-      if nargout > 3
-          sg_trans = sg_transN;
-      end
-    end
+symm = struct('g3', rotN, 'g', [], 'perm', perm);
+if nargout == 2
+    opsym = struct('sg_rot', sg_rotN, 'sg_trans', sg_transN);
 end
 
 end % end of function

zUtil_Python/symmetry_operators_list.py

@@ -23,8 +23,7 @@ _sgno = int(sys.argv[1])
 
 print("")
 print("    *** Input data ***")
-print("    spacegroup: %s" % _sgno)
-print("")
+print("    spacegroup:     %s" % _sgno)
 
 if _sgno != None:
     spg = sg.sg(sgno=_sgno)
@@ -34,6 +33,8 @@ if _sgno != None:
     # crystal system
     crystal_system = spg.crystal_system
 
+    print("    crystal system: %s" % crystal_system)
+    print("")
     print("Found %d symmetry operators for crystal system %s\n" % (nsymop, crystal_system))
 
     # rotations list