B bE{@s dZdZdddddddd d d d d ddddddddddddddddddd d!d"d#d$d%d&d'd(d)d*d+d,d-d.d/d0d1d2d3d4d5d6d7d8d9d:d;dd?d@dAdBdCdDdEdFdGdHdIdJdKdLdMdNdOdPdQdRdSdTdUdVdWdXdYdZd[d\d]d^d_d`dadbdcdddedfdgdhdidjdkdldmdndodpdqdrdsdtdudvddwdwdwdwdxzZdydzd{d|d}d~dddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddgwZdddddddddddddddddddddddddd d d d d ddddddddddddddddddd d!d"d#d$d%d&d'd(d)d*d+d,d-d.d/d0d1d2d3d4d5d6d7d8d9d:d;d<d=d>d?d@dAdBdCdDdEdFdGdHdIdJdKdLdMdNdOdOdPdQdRdSdTdUdVdUdWdXdYdZd[d\d]d^d_d_d`dadadbdcwZdddedfdgdhdidjdkdldmdndodpdqdrdsdtdudvdwdxdydzd{d|d}d~dddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddÐdĐdŐdƐdǐdȐdɐdʐdːd̐d͐dΐdϐdАdѐdҐdӐdԐdՐd֐dאdؐdِdڐdڐdڐdڐdۜzZdddedfdgdhdidjdkdldmdܐdodpdqdrdsdtdudݐdwdxdydzd{d|dސd~ddߐdddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddÐdĐdŐdƐdǐdȐdɐdʐdːd̐d͐dΐdϐdАdѐdҐdӐdԐdՐd֐dאdؐdِdڐdڐdڐdڐdۜzZdddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddddzZee dddZ ddZ ddZ e edbdbdbddS(a} Contains all of the elements in the periodic table and dictionaries that store all of the data found in the periodic table for that element, indexed by the element's symbol. For consistency with AMBER, a fictitious element 'EP' is added to all of the arrays that is just an Extra Point, with no mass or any other meaningful attribute. It's just a container to put an extra charge v  !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstu)zHHeLiBeBCNOFNeNaMgAlSiPSClArKCaScTiVCrMnFeCoNiCuZnGaGeAsSeBrKrRbSrYZrNbMoTcRuRhPdAgCdInSnSbTeIXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaWReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaUNpPuAmCmBkCfEsFmMdNoLrRfDbSgBhHsMtDsRgCnNhFlMcLvTsOgEPLPLpEprrxryrzr{r|r}r~rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrg6[ ?g @g$@g?"@gZd;%@gh"lxz(@g3ı.n,@g>W[/@gSt$2@gY.4@gec6@gGzN8@g%C:@gS<@gEJ>@gQ@@gDlA@gMbXC@g1*C@gDl D@gcZzF@g"G@gnxI@gm4I@gMbxK@g\(K@gowM@gTXM@gSO@gV-ZP@gʡEnQ@g)\(R@g~R@g= ףpS@g`"S@gPnT@ggDio]U@gHzU@g\C9V@guVV@g F%u:W@g\(W@gX@gGzDY@gˡEY@g{GZ@gȘZ@gM\@g1Z\@g= ףp]@gq= ףp^@gfffff_@gS_@gL7A`i`@g"`@gX9v*a@g"\a@gʡEa@g a@g9vb@g b@gQb@g+b@gc@guc@gPd@goŝd@g?5^Id@gee@gzGe@gme@gHzOf@g|a2Uf@g{Gf@gvFg@g(\g@gmh@g bh@g ch@g{Gi@gё\Ci@gfffffi@go_j@g j@g@j@gk@gk@g@l@g`l@gH}8m@g&l@gW[m@gm@gn@g`n@gn@g`o@go@gp@g p@g0p@g`p@gPp@gp@gp@gPq@gp@gq@gq@gq@gq@gr@gPr@g`r@g)wrxryrzr{r|r}r~rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrZHydrogenZHeliumZLithiumZ BerylliumZBoronZCarbonZNitrogenZOxygenZFluorineZNeonZSodiumZ MagnesiumZAluminumZSiliconZ PhosphorusZSulfurZChlorineZArgonZ PotassiumZCalciumZScandiumZTitaniumZVanadiumZChromiumZ ManganeseZIronZCobaltZNickelZCopperZZincZGalliumZ GermaniumZArsenicZSeleniumZBromineZKryptonZRubidiumZ StrontiumZYttriumZ ZirconiumZNiobiumZ MolybdenumZ TechnetiumZ RutheniumZRhodiumZ PalladiumZSilverZCadmiumZIndiumZTinZAntimonyZ TelluriumZIodineZXenonZCesiumZBariumZ LanthanumZCeriumZ PraseodymiumZ NeodymiumZ PromethiumZSamariumZEuropiumZ GadoliniumZTerbiumZ DysprosiumZHolmiumZErbiumZThuliumZ YtterbiumZLutetiumZHafniumZTantalumZTungstenZRheniumZOsmiumZIridiumZPlatinumZGoldZMercuryZThalliumZLeadZBismuthZPoloniumZAstatineZRadonZFranciumZRadiumZActiniumZThoriumZ ProactiniumZUraniumZ NeptuniumZ PlutoniumZ AmericiumZCuriumZ BerkeliumZ CaliforniumZ EinsteiniumZFermiumZ MendeleviumZNobeliumZ LawrenciumZ RutherfordiumZDubniumZ SeaborgiumZBohriumZHassiumZ MeitneriumZ DarmstadtiumZ RoentgeniumZ CoperniciumZNihoniumZ FleroviumZ MoscoviumZ LivermoriumZ TennessineZ Oganessonz Extra Point)zrxryrzr{r|r}r~rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrZNatriumZKaliumZFerrumZCuprumZArgentumZStannumZStibiumZWolframZAurumZ HydrargyrumZPlumbumZGasZSolidZLiquidZUnknownzN/A)zrxryrzr{r|r}r~rrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrrcCs|dS)Nr)xrr4lib/python3.7/site-packages/parmed/periodic_table.pyr)keycCsB|d}d}x0tD](\}}t||}||kr8|}|}qPqW|S)a Determine the element that has a mass closest to the input mass Parameters ---------- mass : float The atomic mass to compare to Returns ------- element: str The returned string is the name of the element whose atomic mass is closest to the input mass Notes ----- This actually fails (i.e., produces poor predictions) for some cases when masses have changed -- particularly in the case of Hydrogen mass repartitioning. rr)_sorted_massesabs)ZmassZdiffZ best_guesselementZ element_massdrrrelement_by_masss rc Cs|}t|dkrtdSyt|d}Wnftk r|dd}y(d|d|df}t|}Wnttfk rd}YnXYnXt|S)aQ Determine the element based on the name of an atom. This is very naive. It first tries to match the first letter of the element. If that doesn't work, it tries to match the first *two* letters. If that still doesn't work, it defaults to an extra point Parameters ---------- name : str Name of the atom to determine an element for Returns ------- element : str The name of the best-matching element Notes ----- This should be a last-case scenario for guessing element information. For instance, Ca will never be matched, since calcium atoms will be tagged as carbon before the second letter is tried. This is usually OK for biomolecules, but you are better off using the mass or, even better, an appropriate representation of the atomic number to begin with rwNrz%s%sr)striplenElement AtomicNumupperKeyErrorlower IndexError)nameZ atomic_numberZsymrrrelement_by_names   r)rrrN)__doc__ZKNOWN_ELEMENTSrrZMassNameZ OriginNameZPhasesorteditemsrrrupdatedictrrrrs                                                                                                                                                                                 " +