ó N™xTc@ sxdZddlmZddlmZddlmZddlmZddl m Z ddl Z ddl Z de fd „ƒYZd ZgZx£ejd ƒd d!D]‹ZejƒZejƒZieed ƒd6ed d6edd6egedjdƒD]Zeeƒ^qƒd6Zejeƒq§Wde fd„ƒYZd„Zd„ZedkrteƒndS(sZ Reference implementation of BZW lattice characters, from Table 9.3.1 of the International Tables. Use of this method is not recommended. See counterexamples given below. Literature: Crystal lattices. H. Burzlaff, H. Zimmermann and P.M. de Wolff. In International Tables for Cyrstallography, Volume A: Space-group symmetry ed. Theo Hahn. Dordrecht: Kluwer Academic Publishers (1996). Note correction in the lattice_text table as given by W. Kabsch, J. Appl. Cryst. 26: 795-800 (1993). The 1996 edition of International Tables is apparently uncorrected from the 1989 edition. Author: N.K. Sauter iÿÿÿÿ(tdivision(tcrystal(t unit_cell(tmatrix(tmetric_subgroupsNtMetricCriteriacB sSeZd„Zd„Zd„Zd„Zdd„Zd„Zd„Zd„Z RS( cC s`|j||ko%d|jknsT|j||koOd|jknrXtStSdS(Ngð?(tint_toltTruetFalse(tselftAtB((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pytequals**cC s+||}|dkr#d|}nd|S(Ngð?((R R R tratio((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pyt equal_penaltys  cC sJ|d}|d}t|tj||ƒƒd|jkrBtStSdS(sT Product == 0 within fractional tolerance referred to by the quantities B. Usage: zero(D,(B,C)) | zero(E,(A,C)) | zero(F,(A,B)) Only these combinations can be used. 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s 1 cubic cF 1,-1,1,1,1,-1,-1,1,1 2 rhombohedral hR 1,-1,0,-1,0,1,-1,-1,-1 3 cubic cP 1,0,0,0,1,0,0,0,1 5 cubic cI 1,0,1,1,1,0,0,1,1 4 rhombohedral hR 1,-1,0,-1,0,1,-1,-1,-1 6 tetragonal tI 0,1,1,1,0,1,1,1,0 7 tetragonal tI 1,0,1,1,1,0,0,1,1 8 orthorhombic oI -1,-1,0,-1,0,-1,0,-1,-1 9 rhombohedral hR 1,0,0,-1,1,0,-1,-1,3 10 monoclinic mC 1,1,0,1,-1,0,0,0,-1 11 tetragonal tP 1,0,0,0,1,0,0,0,1 12 hexagonal hP 1,0,0,0,1,0,0,0,1 13 orthorhombic oC 1,1,0,-1,1,0,0,0,1 15 tetragonal tI 1,0,0,0,1,0,1,1,2 16 orthorhombic oF -1,-1,0,1,-1,0,1,1,2 14 monoclinic mC 1,1,0,-1,1,0,0,0,1 17 monoclinic mC 1,-1,0,-1,-1,0,-1,0,-1 18 tetragonal tI 0,-1,1,1,-1,-1,1,0,0 19 orthorhombic oI -1,0,0,0,-1,1,-1,1,1 20 monoclinic mC 0,1,1,0,1,-1,-1,0,0 21 tetragonal tP 0,1,0,0,0,1,1,0,0 22 hexagonal hP 0,1,0,0,0,1,1,0,0 23 orthorhombic oC 0,1,1,0,-1,1,1,0,0 24 rhombohedral hR 1,2,1,0,-1,1,1,0,0 25 monoclinic mC 0,1,1,0,-1,1,1,0,0 26 orthorhombic oF 1,0,0,-1,2,0,-1,0,2 27 monoclinic mC -1,2,0,-1,0,0,0,-1,1 28 monoclinic mC -1,0,0,-1,0,2,0,1,0 29 monoclinic mC 1,0,0,1,-2,0,0,0,-1 30 monoclinic mC 0,1,0,0,1,-2,-1,0,0 31 triclinic aP 1,0,0,0,1,0,0,0,1 32 orthorhombic oP 1,0,0,0,1,0,0,0,1 40 orthorhombic oC 0,-1,0,0,1,2,-1,0,0 35 monoclinic mP 0,-1,0,-1,0,0,0,0,-1 36 orthorhombic oC 1,0,0,-1,0,-2,0,1,0 33 monoclinic mP 1,0,0,0,1,0,0,0,1 38 orthorhombic oC -1,0,0,1,2,0,0,0,-1 34 monoclinic mP -1,0,0,0,0,-1,0,-1,0 42 orthorhombic oI -1,0,0,0,-1,0,1,1,2 41 monoclinic mC 0,-1,-2,0,-1,0,-1,0,0 37 monoclinic mC 1,0,2,1,0,0,0,1,0 39 monoclinic mC -1,-2,0,-1,0,0,0,0,-1 43 monoclinic mI -1,0,0,-1,-1,-2,0,-1,0 44 triclinic aP 1,0,0,0,1,0,0,0,1 s iitnumbertsystemitbravaisit,RtLatticeCharactercB sAeZdd„Zd„Zd„Zd„Zd„Zd„ZRS(g@cC s-||_d|d|_|jƒ|_dS(Ngð?gY@(RRtbest_bravais__tpossible_characters(R Rt tolerance((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pyR/ s cC s |jdS(Ni(tpossible_charcters(R ((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pytbestscC s|jS(N(R@(R ((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pytallscC sXxQ|jD]F}d|d|d|dfGdt|dƒGdd|d GHq WdS( Ns%2d: %2s %14s, matrixR:R<R;s%30sRsmax_penalty=%4.2f%%gY@tpenalty(R@tstr(R titem((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pyt show_summarys  cC scx\|jD]Q}d|dfGdd|dfGd|d|dfGd t|d ƒGHq WdS( Ns %2dR:s %4.2f%%gY@REs %14s %2sR;R<s%30sR(R@RF(R RG((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pytshow_summary_labelit_formats cC sxt|j|jƒ}g}xVtD]N}t|jƒ|dkr"t|jƒ|dƒ|d<|j|ƒq"q"W|S(NR:RE( RRRtlatticesRR6tmaxR7tappend(R tMCtanswerst character((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pyR?$s (R8R9R/RCRDRHRIR?(((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pyR>s      cC s¢x›d:d;d<d=d>d?d@dAdBg D]x}t|ƒ}|jƒsFt‚d4G|GHd5GHt|d6ƒjƒtjd7|d8d9ƒ}t|d6ƒ}|jƒHHq"WdS(CNg{·äãa@g™…}”Dóa@gjleðõg@g0G3Ú€V@g›¼åArö[@gô‘x¤ø]@g…ëQ¸^^@gÍÌÌÌÌœ^@gR¸…ëb@g\Âõ(|V@gö(\ÂEP@gÂõ(\V@g)\ÂõX^@g ×£p=Š^@gÂõ(\ÿa@gÂõ(\OP@g®Gáz~V@g,ƒ+†3@T@g’W½WHT@gdw”N0e@gˆ  õ`yV@gá½"KðV@g„R,O N@g¸…ëQxT@g{®GázT@g\Âõ(Le@gÍÌÌÌÌ|V@g…ëQ¸~V@g…ëQ¸N@gö(\ÂuT@gfffffvT@g)\Âõ(e@gÃõ(\N@gHáz®·b@g®Gáz¼b@gÍÌÌÌÌ\c@g= ×£p}V@gáz®GqV@gÍÌÌÌÌ N@gÙ=yX¨!P@g…|гYaP@gé&1¬”a@gòAÏfÕƒV@gaTR' V@gù1æ®%€V@g ×£p=*Y@gR¸…ë1Y@g@Y@g= ×£p=]@gÃõ(\âW@g¸…ëQ(]@sInput Niggli cell:sBZW Table lookup:g@Rtspace_group_symbolsP 1(g{·äãa@g™…}”Dóa@gjleðõg@g0G3Ú€V@g›¼åArö[@gô‘x¤ø]@(g…ëQ¸^^@gÍÌÌÌÌœ^@gR¸…ëb@g\Âõ(|V@gö(\ÂEP@gÂõ(\V@(g)\ÂõX^@g ×£p=Š^@gÂõ(\ÿa@g\Âõ(|V@gÂõ(\OP@g®Gáz~V@(g,ƒ+†3@T@g’W½WHT@gdw”N0e@gˆ  õ`yV@gá½"KðV@g„R,O N@(g¸…ëQxT@g{®GázT@g\Âõ(Le@gÍÌÌÌÌ|V@g…ëQ¸~V@g…ëQ¸N@(gö(\ÂuT@gfffffvT@g)\Âõ(e@g\Âõ(|V@g®Gáz~V@gÃõ(\N@(gHáz®·b@g®Gáz¼b@gÍÌÌÌÌ\c@g= ×£p}V@gáz®GqV@gÍÌÌÌÌ N@(gÙ=yX¨!P@g…|гYaP@gé&1¬”a@gòAÏfÕƒV@gaTR' V@gù1æ®%€V@(g ×£p=*Y@gR¸…ë1Y@g@Y@g= ×£p=]@gÃõ(\âW@g¸…ëQ(]@( Rtis_niggli_celltAssertionErrorR>RHRtsymmetryRtshow(texampleR5tinput_symmetrytGroups((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pytcounterexamples-s.     cC sÉttjƒdkr)tƒtjƒngtjdd!D]}t|ƒ^q:}t|ƒ}|jƒ}dG|Gddg|GH|sŸ|jƒ}dG|GHnttjdƒ}t ||ƒj ƒdS(Niiis Input cell:sis not Niggli reducedsis Niggli reduceds Niggli cell:( tlentsystargvRXtexittfloatRRQt niggli_cellR>RH(titparamsR5tniggliRA((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pytrunSs )    t__main__(t__doc__t __future__RtcctbxRt cctbx.uctbxRtscitbxRtcctbx.sgtbx.lattice_symmetryRRRZtobjectRt lattice_textRJtsplittlinetstriptitemstintttupleR.tdRLR>RXRbR8(((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/crystal/burzlaff_zimmermann_dewolff.pyts.  â    6% &