# # 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 $Id$ #========================================================================= # # export script # #========================================================================= # For TNT format run CAD to ensure sorted on hkl # Might also be necessary to change reflection space !! if [regexp TNT $OUTPUT_FORMAT] { set mtz_tmp [GetTmpFileName -ext mtz ] set cad_script [GetTmpFileName -ext com ] WriteFile $cad_script "LABIN FILE 1 ALL \n" set status [Execute "[BinPath cad] HKLIN1 \"$HKLIN\" HKLOUT \"$mtz_tmp\"" \ $cad_script program_status report ] } else { set mtz_tmp $HKLIN } CreateComScript mtz2various export_script set status [Execute "[BinPath mtz2various] HKLIN \"$mtz_tmp\" HKLOUT \"$EXPORT_FILE\"" \ $export_script program_status report ]