#!/bin/sh -e

#######################################################
#
# Simple SFALL Examples using rnase data
#
# These are simple examples of using SFALL
# Refer to documentation for more details/options.
#
# (See also $CEXAM/unix/runnable/sf-calc)
#
#######################################################

#######################################################
# 1. Generate Structure Factors from Coordinates
#######################################################

sfall XYZIN $CEXAM/rnase/rnase.pdb \
      HKLIN $CEXAM/rnase/rnase25.mtz \
      HKLOUT $CCP4_SCR/rnase25_calc.mtz <<eof-sfall
title Generate structure factors from coordinates
# Set the mode for structure factor calculation
# using input coords and reflection file
# (NB. It is not compulsory to have HKLIN)
mode sfcalc xyzin hklin
# Input labels for native
labin  FP=FNAT SIGFP=SIGFNAT
# Output labels for calculated structure factors
labout FC=FC PHIC=PHIC
# Use 'noscale' to stop output Fp being scaled to Fc
noscale
end
eof-sfall

#######################################################
# 2. Generate map from coordinates
#######################################################

sfall XYZIN $CEXAM/rnase/rnase.pdb \
      MAPOUT $CCP4_SCR/rnase_atm.map <<eof-sfall
title Generate atom map from coordinates
# Set the mode for atom-map calculation
mode atmmap
# Supply symmetry information
symmetry 19
end
eof-sfall


#######################################################
# 3. Generate structure factors from a map
#######################################################

sfall MAPIN $CCP4_SCR/rnase_atm.map \
      HKLOUT $CCP4_SCR/rnase_junk.mtz <<eof-sfall
# Set the mode for structure factor calc. from a map
mode sfcalc mapin
# Supply symmetry information
symmetry 19
# Output labels for calculated structure factors
labout FC=FC PHIC=PHIC
end
eof-sfall
#
exit