#
#     Copyright (C) 2005 Ronan Keegan 
#
#     This code is distributed under the terms and conditions of the
#     CCP4 Program Suite Licence Agreement as a CCP4 Application.
#     A copy of the CCP4 licence can be obtained by writing to the
#     CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
#
#===========================================================================
#
# shelxe4mr.script
#
#===========================================================================

global env

############################################################################
# Make a note of the main directory to run in
############################################################################

 set rundir [FileJoin [GetDefaultDirPath] $job_params(JOB_ID)_shelxe4mr]
 AddOutputDir $rundir

############################################################################
# Start the job 
############################################################################

 CreateComScript shelxe4mr shelxe4mr_script

 set shelxe4mr_py [file join $env(CCP4) share ccp4i python/shelxe4mr.py]

 set cmd "[BinPath ccp4-python] -u $shelxe4mr_py $XYZIN $HKLIN $SOLVENT $rundir $XYZOUT $HKLOUT $TRACE_NCYCLES $NCYCLES"

 set status [Execute $cmd $shelxe4mr_script program_status report]