ó 2™xTc@ stddlmZddlmZddlZejjdƒZddl Tde fd„ƒYZ d„Z d „Z dS( iÿÿÿÿ(tdivision(tflexNt'cctbx_eltbx_attenuation_coefficient_ext(t*t nist_elementscB sDeZdZd„Zd„Zd„Zd„Zd„Zd„ZRS(s A table of nist elements. c]C s$ddddddddd d d d d ddddddddddddddddddd d!d"d#d$d%d&d'd(d)d*d+d,d-d.d/d0d1d2d3d4d5d6d7d8d9d:d;d<d=d>d?d@dAdBdCdDdEdFdGdHdIdJdKdLdMdNdOdPdQdRdSdTdUdVdWdXdYdZd[d\d]g]|_d^S(_s Initialise the table. ttHtHetLitBetBtCtNtOtFtNetNatMgtAltSitPtStCltArtKtCatSctTitVtCrtMntFetCotNitCutZntGatGetAstSetBrtKrtRbtSrtYtZrtNbtMotTctRutRhtPdtAgtCdtIntSntSbtTetItXetCstBatLatCetPrtNdtPmtSmtEutGdtTbtDytHotErtTmtYbtLutHftTatWtRetOstIrtPttAutHgtTltPbtBitPotAttRntFrtRatActThtPatUN(t _elements(tself((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyt__init__ s!!!!!!!!cC st|jƒdS(s Return the number of elemets i(tlenRb(Rc((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyt__len__scC st|jdƒS(s Return the list of elements. i(tlistRb(Rc((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyt symbol_listscC stdt|jƒƒS(s" Return a list of atomic numbers. i(trangeReRb(Rc((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pytatomic_number_list scC s|jj|ƒS(sƒ Get the atomic number from the symbol. Params: symbol The element symbol Return: The atomic number (Rbtindex(Rctsymbol((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyt atomic_number$s cC s2|dkr!|t|jƒks't‚|j|S(sz Get the symbol from the atomic number Params: number The atomic number Return: The symbol i(ReRbtAssertionError(Rctnumber((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyRl0s '( t__name__t __module__t__doc__RdRfRhRjRmRl(((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyRs    c C sÅddl}|jd|ƒrµ|jd|ƒ}g}xx|D]p}|jdƒ}|j|ƒ}|rŽ|jdƒ}t|jdƒƒ}n |}d}|j||fƒq=W|Stdƒ‚dS( sW Function taking a chemical formula and getting the component elements and number. Parsing is simply done by regex and no checking for whether the symbol corresponds to anything real is done. Proper capitalisation must be used. Params: formula A chemical formula string Returns: A list of (symbol, number) tuples iÿÿÿÿNs^([A-Z][a-z]{0,2}[1-9]?)*$s [A-Z][^A-Z]*s([A-Z][a-z]{0,2})([1-9]+)iisUnidentified formula(tretmatchtfindalltcompiletgrouptinttappendt ValueError( tformulaRstcomptel_numtctrtmteltnum((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pytchemlex>s  cC s4t|tƒr$tƒj|ƒ}n|}t|ƒS(sŸ Get the table for a given element Params: index Either an atomic number of symbol Returns: The table for the requested element (t isinstancetstrRRmttable(RkRm((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyt get_tablels (t __future__Rtscitbx.array_familyRt boost.pythontboosttpythont import_exttextRtobjectRRƒR‡(((sQ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/eltbx/attenuation_coefficient.pyts  6 .