ó (™xTc@ sëddlmZddlmZddlmZddlZddlZdZej j ddƒZ d„Z d „Z d efd „ƒYZd „Zd efd„ƒYZd„Zd„Zd„Zd„ZedkrçedƒndS(iÿÿÿÿ(tdivision(t join_open(twrite_this_is_auto_generatedNs1cctbx.source_generators.eltbx.generate_sasaki_cpptcctbxsreference/sasakicC st|tƒ|dIJdS(Ns§#include #include namespace cctbx { namespace eltbx { namespace sasaki { namespace table_data { using namespace detail; (Rtthis(tf((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pyt print_header s  cC s|dIJdS(NsF/* Sasaki Tables Scattering factors based on the Cromer and Liberman method. Original data can be downloaded from: ftp://pfweis.kek.jp/pub/Sasaki-table/ Any reports or publications of these data will acknowledge its use by the citation: Anomalous scattering factors S.Sasaki (1989) Numerical Tables of Anomalous Scattering Factors Calculated by the Cromer and Liberman Method, KEK Report, 88-14, 1-136 Questions about these data should be addressed to Dr.Satoshi Sasaki, Tokyo Institute of Technology. Email: sasaki@nc.titech.ac.jp */ ((R((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytprint_ftp_infost sasaki_tablecB s)eZddd„Zd„Zd„ZRS(icC sX|dkst‚|jƒjƒ|_||_||_||_g|_g|_dS(NitKtL1tL2tL3(iR R R R ( tAssertionErrortlowert capitalizet atomic_symbolt atomic_numbert edge_labeltedge_wave_lengthtfptfdp(tselfRRRR((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pyt__init__.s    cC s]t|j||jd|ƒdks.t‚t|d|jd|ƒdksYt‚dS(Ng@@g:Œ0âŽyE>i gˆÃ@(tabstfirsttincr1000R (Rti_blockRtlast((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytcheck_first_last8s+cC sCt|jƒt|jƒks$t‚t|jƒdks?t‚dS(Ni(tlenRRR (R((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytvalidate=s$(t__name__t __module__RRR(((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pyR,s c C sÜddl}g}d}x—|jƒD]‰}|sF|jd|ƒ}n|jdd|ƒ}|r÷|dkrˆ|jƒ|j|ƒn|s²t|jdƒ|jdƒƒ}n9t|jdƒ|jdƒ|jdƒ|jdƒƒ}d}q%n|jƒ}|dd kr¬|dd ks)t‚gdD]} t || ƒ^q0\} } |d}|dkr}d |_ d |_ n|j || | ƒ|d7}|j |7_ nê|djd ƒdkrg|dd ksÛt‚g|djd ƒD]} t | ƒ^qï\} } |d}|dkr8| |_ d|_ n|j || | ƒ|d7}|j |7_ n/|ddks}t‚|d}|j|7_t|ƒdks%t‚q%W|dkrØ|jƒ|j|ƒn|S(Niÿÿÿÿis5ATOMIC SYMBOL\s+=\s+(\S+)\s+ATOMIC NUMBER\s+=\s+(\d+)s+\s+(\S+)\s+ABSORPTION EDGE\s+\(\s*(\S+)\s+AiiiitTOsF'gš™™™™™¹?idt,sF"i (ii(tret xreadlinestmatchRtappendRtgrouptsplitR tfloatRRRRtfindRR( t file_objecttedgeR$ttablesttabletlinetmRtfldstiRRtx((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytcollect_tablesAs`    $9 )     2        ttable_referencescB seZd„ZRS(cC s1||_d|_d|_d|_d|_dS(Ni(twidetktl1tl2tl3(RR7((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pyRxs     (R R!R(((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pyR6vscC sôi}x!|D]}t|ƒ||jxt||ƒD] }||}x÷|j|j|j|j|jfD]Ñ}|sWqEn|jjƒ}dt|jj ƒ}|j r´|d|j jƒ7}|d|j d7}n|d|d|IJx?tt |j ƒƒD](} |d|j | |j| fIJqàW|dIJqEWqW|J|d IJ|J|d IJdS( NsZ = t_s ; edge at s Asraw s [] = { // s{%s,%s},s};s} // namespace table_datas%}}} // namespace cctbx::eltbx::sasaki(txrangeR7R8R9R:R;RRtstrRRRRRR( Rttables_combinedti_beginti_endti_tabletctabR-tlbltannR3((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytprint_table_block’s$ + & cC sÏx«|D]£}|d|jjjƒdIJx||j|j|j|jfD]\}|rJ|j|jjksqt‚|d|jjƒd|jjƒdjƒIJqJqJWqW|J|dIJd}xè|D]à}|d7}d|jjdt |jj ƒ}|d |jjjƒ7}x{|j|j|j|jfD][}|r‡|d |j f7}|d |jjƒ7}|d|jjƒ7}q6|d 7}q6W|d 7}||IJqÉW|d IJ|dIJ|dIJdS(Ns extern raw s[];RDs#static const detail::info all[] = {iis{"s", s, s, %.4fs, 0., 0s},s%{0, 0, 0, 0., 0, 0., 0, 0., 0, 0., 0}s};sæ } // namespace table_data table::table( std::string const& label, bool exact, bool exception_if_no_match) { std::string work_label = basic::strip_label(label, exact); info_ = anomalous::find_entry( table_data::all, work_label, exact, exception_if_no_match); } namespace detail { namespace { long find_table_interval(double given, double first, double incr, double tolerance = 1.e-8) { double span = (n_raw - 1) * incr; double f = (given - first) / span; if (f < -tolerance || f > (1.+tolerance)) return -1; long i = static_cast(f * (n_raw - 1)); if (i == n_raw - 1) i--; return i; } bool interpolate(double given, double first, const raw* table, bool edge, fp_fdp& result) { if (!table) return false; double incr; if (!edge) incr = wide_incr; else incr = edge_incr; long i = find_table_interval(given, first, incr); if (i < 0) return false; double x = (given - first) / incr - double(i); double fp = table[i].fp + x * (table[i+1].fp - table[i].fp); double fdp = table[i].fdp + x * (table[i+1].fdp - table[i].fdp); result = fp_fdp(fp, fdp); return true; } } // namespace } // namespace detail fp_fdp table::at_ev(double energy) const { using detail::interpolate; fp_fdp result(fp_fdp_undefined, fp_fdp_undefined); double given = scitbx::constants::factor_ev_angstrom / energy; if (interpolate(given, info_->first_k, info_->k, true, result)) { return result; } if (interpolate(given, info_->first_l1, info_->l1, true, result)) { return result; } if (interpolate(given, info_->first_l2, info_->l2, true, result)) { return result; } if (interpolate(given, info_->first_l3, info_->l3, true, result)) { return result; } interpolate(given, detail::first_wide, info_->wide, false, result); return result; } table_iterator::table_iterator() : current_("Li", true) {} table table_iterator::next() { table result = current_; if (current_.is_valid()) current_.info_++; return result; } }}} // namespace cctbx::eltbx::sasaki( R7RRR8R9R:R;R RRFRR(RRGRKR-R3tout((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytprint_sasaki_cpp¥s4 %9   $%   Sc C s]ttddƒ}t|dƒ}|jƒttddƒ}t|dƒ}|jƒttddƒ}t|dƒ}|jƒt|||ƒ}t|ddƒ}t|ƒt|ƒt||ƒ|jƒd }x€tdt |ƒ|ƒD]f}t t |ƒ||ƒ}t|d |d|fdƒ}t|ƒt ||||ƒ|jƒqïWdS( Ns fpwide.tbltrisfpk.tblisfpl.tbls sasaki.cppR@i ssasaki_tables_%02d_%02d.cpp( Rtreference_tables_directoryR5tcloseRCRRRPRERtminRN( t target_dirRR<R=R>RGt block_sizeRHRI((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pytruns.        t__main__t.(t __future__Rtscitbx.source_generators.utilsRRtlibtbx.load_envtlibtbxtstringRtenvt under_distRRRRtobjectRR5R6RCRNRPRWR (((s_/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/cctbx/source_generators/eltbx/generate_sasaki_cpp.pyts$      5   p