ó ‚™xTc@ sĘddlmZddlZddlZddlmZddlmZddlmZddl Z ddl Z ddl m Z i!dd6d d 6d d 6d d6dd6dd6dd6dd6dd6dd6dd6dd6dd6d d 6dd!6dd"6dd#6dd$6d d%6d d&6dd'6dd(6dd)6dd*6d+d,6d-d.6d/d06d1d26d3d46d5d66d7d86d9d:6d;d<6Z i!d5d=6d7d>6d9d?6d;d@6d+dA6ddB6d dC6ddD6d dE6dFdG6dHdI6dJdK6dLdM6dNdO6d dO6dPdQ6d dQ6dRdS6dTdU6ddV6ddW6ddX6ddY6dZd[6d\d]6dd^6dd_6dd`6dda6d-d.6d/d06d1d26d3d46Zdb„Ze jjdcƒZdejdd„Zdeefdf„ƒYZdg„ZedhkrĆeejdiƒndS(ji˙˙˙˙(tdivisionN(tflex(tplural_s(tUsage(treflection_file_utilss_refln.F_meas_autFOBSs_refln.F_meas_sigma_autSIGFOBSs_refln.F_squared_meastIOBSs_refln.F_squared_sigmatSIGIOBSs_refln.pdbx_F_plussFOBS(+)s_refln.pdbx_F_plus_sigmas SIGFOBS(+)s_refln.pdbx_F_minussFOBS(-)s_refln.pdbx_F_minus_sigmas SIGFOBS(-)s_refln.pdbx_I_plussIOBS(+)s_refln.pdbx_I_plus_sigmas SIGIOBS(+)s_refln.pdbx_I_minussIOBS(-)s_refln.pdbx_I_minus_sigmas SIGIOBS(-)sF-obssSIGF-obssF-obs(+)s SIGF-obs(+)sF-obs(-)s SIGF-obs(-)sI-obssSIGI-obssI-obs(+)s SIGI-obs(+)sI-obs(-)s SIGI-obs(-)s_refln.pdbx_r_free_flags R-free-flagss_refln.pdbx_HL_A_isotHLAs_refln.pdbx_HL_B_isotHLBs_refln.pdbx_HL_C_isotHLCs_refln.pdbx_HL_D_isotHLDs_refln.pdbx_FWTt2FOFCWTs_refln.pdbx_PHWTt PH2FOFCWTs_refln.pdbx_DELFWTtFOFCWTs_refln.pdbx_DELPHWTtPHFOFCWTtFWTtPHWTtDELFWTtDELPHWTtFREEtFtSIGFtFPtSIGFPs_refln.F_calc_autFCs_refln.phase_calctPHICs_refln.phase_meastPHIBs _refln.fomtFOMs_refln.intensity_meastIs_refln.intensity_sigmatSIGIs_refln.F_part_autFPARTs_refln.phase_parttPHIPsF(+)sSIGF(+)sF(-)sSIGF(-)s_refln.pdbx_anom_differencetDPs!_refln.pdbx_anom_difference_sigmatSIGDPsI(+)sSIGI(+)sI(-)sSIGI(-)cC sŁ|jdƒr|d }n8|jdƒr8|d }n|jd ƒrT|d }n|j|ƒ}|dkrŸ|jddƒjddƒ}|j|ƒ}n|S( Ntxrayiű˙˙˙tneutroniř˙˙˙t_Xt_Niţ˙˙˙t(R&R'(tendswithtgettNonetreplace(tmtz_to_cif_label_dictt mtz_labelt cif_label((sK/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/command_line/mtz_as_cif.pytmtz_to_cif_labelVs    sx mtz_as_cif .short_caption = MTZ as mmCIF .caption = This program will convert reflections in MTZ format to mmCIF, suitable for PDB deposition. Note that phenix.refine can also write mmCIF files directly if desired. .style = auto_align box caption_img:icons/custom/phenix.reflection_file_editor.png { mtz_file = None .type = path .multiple = True .short_caption = MTZ file .style = file_type:mtz input_file bold output_file = None .type = path .help = Optional output file name to override default .optional = True .help = 'Enter a .cif output name' .style = file_type:cif bold new_file mtz_labels = None .help = Custom input labels for unknown MTZ columns .short_caption = Custom input labels .type = strings cif_labels = None .help = Custom output labels for unknown mmCIF columns .short_caption = Custom output labels .type = strings } c C sÄddlm}|}|dkrUtjjd|dtddƒ}|jjƒ}nt|j j ƒdkr|t dƒ‚n|j }g}xk|j D]`}|j |ƒ}|j d ƒ|jjƒd krßtd |ƒ‚n|j|jjƒƒq•Wt|ƒdkst‚i} |jdk r’|jdk r’t|jƒt|jƒksYt‚x6t|j|jƒD]\} } | j| | ƒqoWng} x%t|j |ƒD]\} }|d | IJt|d | ƒj}tjjtjj| ƒƒd}|j}|dkr|d}ntjj jƒ}|ddk rT|dj!||s¨         0‡