#!/bin/sh
#   Program to change coordinate formats.
#   PDBSET does some of these functions.
#   Takes PDB to fractional - often useful for heavy atom coordinates.
#    Adds CRYSTAL and SCALEi cards for various NCODEs to PDB.
#    SHELX to PDB - XPLOR to/from PDB etc....

set -e

#
#  Add CRYSTL and SCALEi cards to a PDB filewhere they are missing.
#
coordconv    				\
XYZOUT $CCP4_SCR/toxd_orth1.pdb  \
XYZIN $CEXAM/toxd/toxd.pdb        \
<< END-convrnxp
INPUT PDB ORTH 1 
OUTPUT PDB ORTH 1
CELL  73.58   38.73   23.19   90.00   90.00   90.00
END
END-convrnxp
#
#  Output fractional coordinates.
#
coordconv    				\
XYZOUT $CCP4_SCR/toxd.frc  \
XYZIN $CEXAM/toxd/toxd.pdb        \
<< END-convrnxp
INPUT PDB 
OUTPUT FRAC
END
END-convrnxp
#
#
coordconv    				\
XYZIN $CCP4_SCR/toxd.frc  \
XYZOUT $CCP4_SCR/toxd.pdb  \
<< END-convrnxp
INPUT FRAC 
OUTPUT PDB ORTH 1
CELL  73.58   38.73   23.19   90.00   90.00   90.00
END
END-convrnxp
#
coordconv    				\
XYZIN $CCP4_SCR/toxd.frc  \
XYZOUT $CCP4_SCR/toxd-coord.xpl  \
<< END-convrnxp 
INPUT FRAC    ! or INPUT SHELX-S
OUTPUT XPL
CELL  73.58   38.73   23.19   90.00   90.00   90.00
END
END-convrnxp
#