def test():
test1 = tmp_out()
show_cosets.run("P3", "P622", out=test1)
assert test1.store == expected_output_test1
test2 = tmp_out()
show_cosets.run("P2", "P3", out=test2)
assert test2.store == expected_output_test2
print("OK")
def create_all_subgroups( sg1,show_all=True, reverse=False ):
sg_high = sgtbx.space_group_info( sg1 ).group()
sg_low = sgtbx.space_group_info( "p1" ).group()
graph_object = pointgroup_tools.point_group_graph( sg_low, sg_high, False,True)
highest_sg = str( sgtbx.space_group_info( sg1 ) )
rev_dict = reverse_dict( graph_object.graph.o )
maximal_subgroups = get_maximal_subgroup( highest_sg, rev_dict )
if show_all:
print "Subgroups of input space groups which can be constructed by introducing one single operator (and group completion) in the subgroup:"
for sg in rev_dict[ highest_sg ]:
line = " "
line += sg+(30-len(sg))*" "+str(graph_object.graph.edge_objects[ sg ][highest_sg])+(90-len( str(graph_object.graph.edge_objects[ sg ][highest_sg]) ))*" "
print line
print
print "Maximal subgroup detected in the full sub-group-graph: "
for sg in maximal_subgroups:
line = " "
line += sg
print line
print
print
print
print " Cosets for each maximal sub-group and the input space group are listed:"
for sg in maximal_subgroups:
print "-----------------------------------------------------------------"
show_cosets.run( sg,highest_sg )
print "-----------------------------------------------------------------"
print
print
print
print
else:
print "Maximal subgroups of %s: "%(sg1)
for sg in maximal_subgroups:
line = " "
line += sg
print line
print
print
print
if reverse:
print "Minimal supergroups generated by the sub-groups of the input space group:"
tmp_sg = sgtbx.space_group_info( sg1 )
for sg in maximal_subgroups:
tmp_sgsg = sgtbx.space_group_info( sg )
cb_op = tmp_sgsg.change_of_basis_op_to_reference_setting()
okai=False
try:
new_sg = tmp_sg.change_basis( cb_op )
okai=True
print new_sg ," is a minimal supergroup of ", tmp_sgsg.change_basis(cb_op)
except Exception: pass
if not okai:
print "%s (%s) is a minimal supergroup of %s [*]"%(tmp_sg,cb_op, tmp_sgsg.change_basis(cb_op))
print
print
print