# # Copyright (C) 1999-2004 Liz Potterton, Peter Briggs # # This code is distributed under the terms and conditions of the # CCP4 Program Suite Licence Agreement as a CCP4 Library. # A copy of the CCP4 licence can be obtained by writing to the # CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. # #CCP4i_cvs_Id $Id$ #CCP4I VERSION CCP4Interface 1.0 #CCP4I SCRIPT DEF shelx_cde #CCP4I DATE 25/06/99 16:05:30 #CCP4I USER lizp TITLE _title_text "" INPUT_FILES _list_of_text "" OUTPUT_FILES _list_of_text "" SHELXC_EXPT _shelx_cde_expt_type MAD SHELXC_INPUT_FORMAT _shelx_cde_input_format MTZ SHELXC_MTZ_INPUT _shelx_cde_mtz_input INTENSITIES RUN_SHELXC _logical 1 RUN_SHELXD _logical 1 RUN_SHELXD_PRESSED _logical 1 RUN_SHELXE _logical 1 SHELX_START _text SHELXC AUTOTRACE _logical 1 AUTOTRACE_OLD _logical 1 AUTOTRACE_AVAILABLE _logical 1 TRACE_NCYCLES _positiveint 4 USE_NATIVE _logical 0 NATIVE_TYPE _shelx_cde_native_type FRIEDEL DISPLAY_NATIVE _text "" HKL_NATIVE _shelx_hkl_file "" DIR_HKL_NATIVE _default_dirs "" HKL_FA _shelx_hkl_file "" DIR_HKL_FA _default_dirs "" HKLIN _MTZ_file "" DIR_HKLIN _default_dirs "" IMEAN _mtz_label_j "" SIGIMEAN _mtz_label_sig "" Ip _mtz_label_j "" SIGIp _mtz_label_sig "" Im _mtz_label_j "" SIGIm _mtz_label_sig "" IHAp _mtz_label_j "" SIGIHAp _mtz_label_sig "" IHAm _mtz_label_j "" SIGIHAm _mtz_label_sig "" IPEAKp _mtz_label_j "" SIGIPEAKp _mtz_label_sig "" IPEAKm _mtz_label_j "" SIGIPEAKm _mtz_label_sig "" IINFLp _mtz_label_j "" SIGIINFLp _mtz_label_sig "" IINFLm _mtz_label_j "" SIGIINFLm _mtz_label_sig "" ILREMp _mtz_label_j "" SIGILREMp _mtz_label_sig "" ILREMm _mtz_label_j "" SIGILREMm _mtz_label_sig "" IHREMp _mtz_label_j "" SIGIHREMp _mtz_label_sig "" IHREMm _mtz_label_j "" SIGIHREMm _mtz_label_sig "" FMEAN _mtz_label_f "" SIGFMEAN _mtz_label_sig "" Fp _mtz_label_f "" SIGFp _mtz_label_sig "" Fm _mtz_label_f "" SIGFm _mtz_label_sig "" FHAp _mtz_label_f "" SIGFHAp _mtz_label_sig "" FHAm _mtz_label_f "" SIGFHAm _mtz_label_sig "" FPEAKp _mtz_label_f "" SIGFPEAKp _mtz_label_sig "" FPEAKm _mtz_label_f "" SIGFPEAKm _mtz_label_sig "" FINFLp _mtz_label_f "" SIGFINFLp _mtz_label_sig "" FINFLm _mtz_label_f "" SIGFINFLm _mtz_label_sig "" FLREMp _mtz_label_f "" SIGFLREMp _mtz_label_sig "" FLREMm _mtz_label_f "" SIGFLREMm _mtz_label_sig "" FHREMp _mtz_label_f "" SIGFHREMp _mtz_label_sig "" FHREMm _mtz_label_f "" SIGFHREMm _mtz_label_sig "" SCALIN_NAT _sca_file "" DIR_SCALIN_NAT _default_dirs "" SCALIN_HA _sca_file "" DIR_SCALIN_HA _default_dirs "" SCALIN_PEAK _sca_file "" DIR_SCALIN_PEAK _default_dirs "" SCALIN_INFL _sca_file "" DIR_SCALIN_INFL _default_dirs "" SCALIN_LREM _sca_file "" DIR_SCALIN_LREM _default_dirs "" SCALIN_HREM _sca_file "" DIR_SCALIN_HREM _default_dirs "" SHELXD_INS _any_file "" DIR_SHELXD_INS _default_dirs "" SHELXD_FA _shelx_hkl_file "" DIR_SHELXD_FA _default_dirs "" SHELXE_NAT _shelx_hkl_file "" DIR_SHELXE_NAT _default_dirs "" SHELXE_FA _shelx_hkl_file "" DIR_SHELXE_FA _default_dirs "" SHELXE_RES _res_file "" DIR_SHELXE_RES _default_dirs "" XYZOUT _pdb_file "" DIR_XYZOUT _default_dirs "" MCOUT _pdb_file "" DIR_MCOUT _default_dirs "" MCIOUT _pdb_file "" DIR_MCIOUT _default_dirs "" SHELXE_OUTPUT_FORMAT _shelxe_output_format MTZ PHSOUT _phs_file "" DIR_PHSOUT _default_dirs "" PHSIOUT _phs_file "" DIR_PHSIOUT _default_dirs "" HKLOUT _MTZ_file "" DIR_HKLOUT _default_dirs "" HKLOUT_INV _MTZ_file "" DIR_HKLOUT_INV _default_dirs "" USE_HEADER _logical 0 SPACE_GROUP _space_group "" SHELX_SPACE_GROUP _text "" INVERTED_SPACE_GROUP _text "" CELL_1 _cell_length "" CELL_2 _cell_length "" CELL_3 _cell_length "" CELL_4 _cell_angle "" CELL_5 _cell_angle "" CELL_6 _cell_angle "" USE_HEADER_FROM_MTZ _logical 0 MTZIN _MTZ_file "" DIR_MTZIN _default_dirs "" FIND _positiveint 8 SFAC _text "SE" USE_SHELXC_RESO _logical 1 MAX_RESO _resolution "" MIN_RESO _resolution "999" NTRY _positiveint 100 MIND _positivereal 3.5 ALLOW_SPECIAL_POS _logical 0 USE_WEED _logical 0 NCYCLES _positiveint 20 SOLVENT_CONTENT _fraction "" ENANTIOMORPH _shelx_cde_enantiomorph BOTH HA_IN_NATIVE _logical 1 # Cells for different datasets CELL_DATASET _shelx_cde_dataset "" DATASET_MENU _list "" DATASET_ALIAS _list "" CELL_NAT1 _cell_length "" CELL_NAT2 _cell_length "" CELL_NAT3 _cell_length "" CELL_NAT4 _cell_angle "" CELL_NAT5 _cell_angle "" CELL_NAT6 _cell_angle "" CELL_PEAK1 _cell_length "" CELL_PEAK2 _cell_length "" CELL_PEAK3 _cell_length "" CELL_PEAK4 _cell_angle "" CELL_PEAK5 _cell_angle "" CELL_PEAK6 _cell_angle "" CELL_INFL1 _cell_length "" CELL_INFL2 _cell_length "" CELL_INFL3 _cell_length "" CELL_INFL4 _cell_angle "" CELL_INFL5 _cell_angle "" CELL_INFL6 _cell_angle "" CELL_LREM1 _cell_length "" CELL_LREM2 _cell_length "" CELL_LREM3 _cell_length "" CELL_LREM4 _cell_angle "" CELL_LREM5 _cell_angle "" CELL_LREM6 _cell_angle "" CELL_HREM1 _cell_length "" CELL_HREM2 _cell_length "" CELL_HREM3 _cell_length "" CELL_HREM4 _cell_angle "" CELL_HREM5 _cell_angle "" CELL_HREM6 _cell_angle "" CELL_HA1 _cell_length "" CELL_HA2 _cell_length "" CELL_HA3 _cell_length "" CELL_HA4 _cell_angle "" CELL_HA5 _cell_angle "" CELL_HA6 _cell_angle ""