#!/bin/csh -f
#
# Calculate map PFA after Xplor
#
set saved = ~/pfk/bsr
cd $scr0


set fobs = ${saved}/bsr2_F
set cycle = 46
set coords = ${saved}/bsrpfa_${cycle}.pdb
set maxres = 2.5
set map = bsrpfa_${cycle}



sfall hklin ${fobs} xyzin ${coords}  \
	hklout ${fobs}_Fc << eof-1
title BSR crystal 2 (phosphate/F6P/AMPPNP), Fc from cyc ${cycle} (Fru6P)
grid 240 160 120
bins 40
rscb  5.0 ${maxres}
mode  sfcalc hklin xyzin
sfsgrp P1
symmetry I222
ngauss 2
form P Mg+2
labin FP=FPFA SIGFP=SIGFPFA
labout  FC=FC PHIC=PHIC
end
eof-1

rstats hklin  ${fobs}_Fc << eof
title . . for analysis only
resolution 10 2.5
rscb        5 2.5
output nohkl
cycles  3
labin FP=FPFA SIGFP=SIGFPFA FC=FC PHIC=PHIC
eof



sigmaa:
sigmaa hklin  ${fobs}_Fc  hklout ${fobs}_FcW << eof
partial
ranges 10
labin FP=FPFA SIGFP=SIGFPFA  FC=FC PHIC=PHIC
end
eof

maps:
#
# 2Fo-Fc map
#
fftbig hklin ${fobs}_FcW  mapout ${map}_2fo <<EOF-fft
TITLE BSR crystal 2 (phosphate/F6P/AMPPNP), Fc from Cyc ${cycle}, 2Fo-Fc (SigA)
GRID   140 96 70
XYZLIM 0 0.5  0 .25  0 1
LABIN  F1=FWT SIG1=FWT PHI=PHWT
EOF-fft

extend  mapin ${map}_2fo  mapout ${map}_2fox \
	xyzin ${coords} << eof-x
border 10
eof-x

mappage << eof-mp
${map}_2fox.map
${map}_2fox.o
CCP4
n
eof-mp


#
# Fo-Fc map
#
difmap:
fftbig hklin ${fobs}_FcW  mapout ${map}_df <<EOF-fft2
TITLE BSR crystal 2 (phosphate/F6P/AMPPNP), Fc from Cyc ${cycle}, Fo-Fc (SigA)
GRID   140 96 70
XYZLIM 0 0.5  0 .25  0 1
LABIN   F1=DELFWT SIG1=DELFWT PHI=PHWT
EOF-fft2

extend  mapin ${map}_df  mapout ${map}_dfx \
	xyzin ${coords} << eof-x2
border 10
eof-x2

peakmax:
peakmax mapin  ${map}_dfx xyzout peaks_${cycle}.pdb << eof
threshold 0.3
!200 0.3 -2 1 0
eof

watpeak xyzin ${coords} peaks peaks_${cycle}.pdb \
        xyzout wpeaks_${cycle}.pdb << eof
Title  Peaks (Waters ?) from  bsrpfa ${cycle}
distance 4.0
eof


mappage << eof-mp2
${map}_dfx.map
${map}_dfx.o
CCP4
n
eof-mp2