#!/bin/sh 

set -e

# Simple example of using REFMAC5 with TLS option.
# (In fact, TLS gives no great improvement in this case, but it
# shows the method.)


refmac5 \
HKLIN  $CEXAM/rnase/rnase18.mtz \
HKLOUT $CCP4_SCR/rnase_out.mtz \
TLSIN  $CEXAM/rnase/rnase.tls \
TLSOUT $CCP4_SCR/rnase_out.tls \
XYZIN  $CEXAM/rnase/rnase.pdb \
XYZOUT $CCP4_SCR/rnase_out.pdb << eor
#
# Input/output column assignments
#
LABIN FP=FNAT SIGFP=SIGFNAT FREE=FreeR_flag
LABO FC=FC PHIC=PHIC  FWT=2FOFCWT DELFWT=FOFCWT
#
# Type of refinement, in particular requesting TLS cycles
#
REFI TLSC 20 
REFI TYPE REST 
REFI BREF ISOT METH CGMAT 
#
# Scaling, in particular requesting anisotropic scaling
#
SCAL TYPE BULK   
SCAL LSSC ANISOT
SCAL LSSC FIXBulk  BBULk 200
#
# Other keywords
#
WEIG AUTO
BFAC SET 20     ! initialise B factors to constant value - useful for TLS
MAKE HYDR N     ! ignore hydrogens
MONI MEDI
NCYC 10
END
eor