#===================================================================== # # Run balbes - the script file # #===================================================================== global env global job_params global system if { [info exists env(BALBES_ROOT)] } { set balbes_ccp4i [FileJoin [GetEnvPath BALBES_ROOT] bin_py balbes] } else { set balbes_ccp4i [FileJoin [GetEnvPath CCP4] bin balbes] } set NAME_ROOT $job_params(JOB_ID)_$job_params(TASKNAME) set OUT_ROOTDIR1 [FileJoin $OUT_ROOTDIR $NAME_ROOT] # Set program manager and PATH_OUT set cmd "[BinPath $balbes_ccp4i] OUT_ROOTDIR $OUT_ROOTDIR1 NAME_ROOT $NAME_ROOT " # Append the command line files with input files # if { [StringSame $INPUT_SF_TYPE HKLIN] } { append cmd " HKLIN $HKLIN" # } #if { [StringSame $INPUT_SF_TYPE CIFIN] } { # append cmd " HKLIN $CIFIN" #} #if { [StringSame $INPUT_SF_TYPE MAPIN] } { # append cmd " MAPIN $MAPIN" #} append cmd " SEQIN $SEQIN" append cmd " XYZOUT $XYZOUT " append cmd " HKLOUT $HKLOUT " CreateComScript balbes balbes_script set status [Execute $cmd $balbes_script program_status report] set MR_SEARCH_MOD [file join $OUT_ROOTDIR1 ${NAME_ROOT}_MR_SEARCH_MOD.pdb] AddOutputFile $MR_SEARCH_MOD [GetDefaultDirPath] AddOutputFile "" $OUT_ROOTDIR1