ó ~™xTc@ s‡dZddlmZddlmZddlmZddlZddlZde fd„ƒYZ d„Z e d krƒe ƒndS( sÅCreates d*trek <-> cctbx space group symbol dictionary based on d*trek symmetry file (DTREK_SPACEGROUP_FILE, DTREK73 distribution) usage: python dtrek_symmetry_dict.py DTREK_SPACEGROUP_FILE iÿÿÿÿ(tdivision(t line_feeder(tsgtbxNtdtrek_symmetry_entrycB seZd„ZRS(cC s d|_|jƒ}|jƒGH|jr-dS|jƒ\}}}}|dksWt‚t|ƒ}tt|ƒƒt|ƒks‡t‚tt|ƒƒ}t j ƒ}|dkrÊ|j t j dƒƒn|j |dƒ|jƒ}g} xett|ƒƒD]Q} |jƒ}|j s"t‚|jƒ} t| ƒdksFt‚g| dd!| dd!| dd!D]} t| ƒ^qj} g| d| d| dfD]"} ttt| ƒ|ƒƒ^qž}y(t jt j| ƒt j |ƒƒ}Wntk r } | GH|GHqXy| j|ƒ|j|ƒWqtk rP} | GH|GH|GHqXqWt jd |ƒ}|jƒjƒ|krëd GHd G|GHd G|jƒjƒGHx]| D]U}t jd |ƒjƒ}|jƒ}|j|ƒ|jƒ|kr©dG|GHq©q©Wt jd |ƒjƒ}xÎt|jƒƒD]·}t}x–t|jƒƒD]‚}xot|j ƒƒD][}||||ƒj!ƒ}x0| D](}|j!ƒ}||krŠt"}PqŠqŠW|rePqeqeW|rLPqLqLW|s-dG|GHq-q-Wn||_||_||_dS(NsNO.ii iiiii tgroupsSpace group number mismatch:s from file:s operations:tsymbols misfit:s missing:(iii(#tNoneRtnexttstripteoftsplittAssertionErrortinttfloatRt space_groupt expand_invttr_vect!expand_conventional_centring_typett_dentxrangetabstlentroundtrt_mxtrot_mxt RuntimeErrortappendt expand_smxtspace_group_infottypetnumberRtorder_ztn_smxtFalsetf_invtn_ltrt mod_positivetTrue(tselftlftltnoRRtmRRtmatricestitfldstetrtttsRRti_smxtOKti_invti_ltrtsgtsm((sM/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/dtrek/dtrek_symmetry_dict.pyt__init__s„     $     <D(            (t__name__t __module__R8(((sM/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/dtrek/dtrek_symmetry_dict.pyR scC s³ttjƒdkst‚ttjddƒ}t|ƒ}i}x\t|ƒ}|jdkrePnt |j ƒj ddƒ}||jkrF|||js  D