#! /bin/sh

# Example for DM 1.8

# solvent/histogram calculation with dm. Free indicator will be calculated 
# for complete cross validation. Will terminate automatically

set -e

# bug # 3192 - run-all examples produce harvest files - well to counteract
# this here set HARVESTHOME to somewhere in $CCP4_SCR

HARVESTHOME=$CCP4_SCR
export HARVESTHOME

if test ! -f $CCP4_SCR/toxd_phase_mir.mtz; then
  echo "! run the mlphare.exam procedure first" 1>&2
  exit 1
fi

dm hklin $CCP4_SCR/toxd_phase_mir hklout $CCP4_SCR/toxd_dm \
   solout $CCP4_SCR/solvent.msk <<+ 
solc 0.48
mode solv hist
NCYC AUTO
SCHEME ALL
COMBINE OMIT SETS 10
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 PHIO=PHI_mir FOMO=W_mir
LABOUT PHIDM=PHI1 FOMDM=W1
+
#

# Calculate maps from density modified map.

fft hklin $CCP4_SCR/toxd_dm MAPOUT $CCP4_SCR/toxd_dm.map << +
TITLE Map from solvent flattening and Hist. Matching
reso 20.0 3.0
LABIN F1=FTOXD3 SIG1=SIGFTOXD3 PHI=PHI1 W=W1
END
+


# Plot map sections, better to look with O

npo mapin $CCP4_SCR/toxd_dm.map xyzin1 $CEXAM/toxd/toxd.pdb \
plot $CCP4_SCR/dm.plt << +
MAP SCALE 2
CONTRS SIG 1.0 2.0
SECTNS 0 6 1
INPUT BROOK
RESIDUE RED SELECT ALL
JOIN RADII RESIDU I 1.1 CA 0.9 C 0.9 O 0.9 N 0.9 S 1.1
SOLID
RADII ATOMS ALL 0.2
PLOT
+