#!/bin/sh
#
# uses gather_results with known files

if [ -z "$1" ];then
	echo "Usage: $0 <mol>"
	echo "where <mol> is one directory in the defaults-dir, containing pcp.*${suf} files."
	exit 1
fi

elementliste="H C O Si"
. suffix


for mol in $@; do
	DDir="${configdir}/$mol"
	SDir=$PWD
	TEX="$mol.tex"
	DVI="$mol.dvi"
	PS="$mol.ps"

	# start TeX-File
	echo "\documentclass[11pt, a4paper]{article}" >${DDir}/$TEX
	echo "\usepackage{rotating}" >>${DDir}/$TEX
	echo "\usepackage{graphicx}" >>${DDir}/$TEX
	echo "\usepackage{latexsym}" >>${DDir}/$TEX
	echo "\usepackage{amsfonts}" >>${DDir}/$TEX
	echo "\usepackage{amssymb}" >>${DDir}/$TEX
	echo "\begin{document}" >>${DDir}/$TEX

	# gather susceptibility, copy plot file, call gnuplot
	echo "Gathering susceptibility ..."
	./gather_result ${DDir}/ chi
	echo "\include{results-chi}" >>${DDir}/$TEX
	echo "\include{results-chi_iso}" >>${DDir}/$TEX
	sed -e "s#results#results-chi#g" ${pcpdir}/util/plot-chi.plt >${DDir}/plot-chi.plt
	cd ${DDir}
	gnuplot plot-chi.plt 
	sed -i -e "s#^ \(.*\) \(.*\) i#\1\t\2#" results-chi_iso${suf}
	sed -i -e "s#figure#sidewayfigure#g" results-chi.tex
	cd ${SDir}

	# build ecut list and search for first Ht
	i=1
	firstecut=""
	while	[ "$i" -lt 128 ]; do
		if [ -e "$DDir/${i}Ht/pcp.spread.all" ]; then
			ecuts="$ecuts $i"
			# Mark the first
			if [ -z "$firstecut" ]; then
				firstecut="$i"
			fi
		fi
		let i=$i+1
	done

	# go through all different sigmas
	for type in $elementliste; do
		ion=0
		while [ -e "$DDir/${firstecut}Ht/pcp.sigma_i${ion}_${type}${suf}" ]; do
			echo "Gathering shielding tensor for ion ${ion} of type ${type} ..."
			./gather_result ${DDir}/ "sigma_i${ion}_${type}"
			sed -e "s#sigma#sigma-i${ion}-${type}#g" -e "s#results#results-sigma_i${ion}_${type}#" ${pcpdir}/util/plot-sigma.plt >${DDir}/plot-sigma_i${ion}_${type}.plt
			cd ${DDir}
			gnuplot "plot-sigma_i${ion}_${type}.plt"
			sed -i -e "s#^ \(.*\) \(.*\) i#\1\t\2#" results-sigma_i${ion}_${type}_iso${suf}
			sed -i -e "s#figure#sidewayfigure#g" results-sigma_i${ion}_${type}.tex
			cd ${SDir}
			echo "\include{results-sigma_i${ion}_${type}}" >>${DDir}/$TEX
			echo "\include{results-sigma_i${ion}_${type}_iso}" >>${DDir}/$TEX
			# step on to next ion, if exists. If not, go to next type and zeroth ion
			let ion=$ion+1
		done
		if [ -e "$DDir/${firstecut}Ht/pcp.sigma_i0_${type}${suf}" ]; then
			echo "Collecting shielding tensor, averaging and error estimation ..."
			# ./average_result <molecule dir> <variable> <element> <columns> <destfile> [SUFFIX]
			./average_result ${DDir}/ "sigma" ${type} 9 "${DDir}/results-sigma_${type}_avg${suf}"
			./average_result ${DDir}/ "sigma" ${type} 1 "${DDir}/results-sigma_${type}_iso_avg${suf}" _iso
		fi

		ion=0
		while [ -e "$DDir/${firstecut}Ht/pcp.sigma_i${ion}_${type}_rezi${suf}" ]; do
			echo "Gathering reciprocal shielding tensor for ion ${ion} of type ${type} ..."
			./gather_result ${DDir}/ "sigma_i${ion}_${type}_rezi"
			sed -e "s#sigma#sigma-i${ion}-${type}_rezi#g" -e "s#results#results-sigma_i${ion}_${type}_rezi#" ${pcpdir}/util/plot-sigma.plt >${DDir}/plot-sigma_i${ion}_${type}_rezi.plt
			cd ${DDir}
			gnuplot "plot-sigma_i${ion}_${type}_rezi.plt"
			sed -i -e "s#^ \(.*\) \(.*\) i#\1\t\2#" results-sigma_i${ion}_${type}_rezi_iso${suf}
			sed -i -e "s#figure#sidewayfigure#g" results-sigma_i${ion}_${type}_rezi.tex
			cd ${SDir}
			echo "\include{results-sigma_i${ion}_${type}_rezi}" >>${DDir}/$TEX
			echo "\include{results-sigma_i${ion}_${type}_rezi_iso}" >>${DDir}/$TEX
			# step on to next ion, if exists. If not, go to next type and zeroth ion
			let ion=$ion+1
		done
		if [ -e "$DDir/${firstecut}Ht/pcp.sigma_i0_${type}_rezi${suf}" ]; then
			echo "Collecting reciprocal shielding tensor, averaging and error estimation ..."
			./average_result ${DDir}/ "sigma" ${type} 9 "${DDir}/results-sigma_${type}_rezi_avg${suf}" "_rezi"
			./average_result ${DDir}/ "sigma" ${type} 1 "${DDir}/results-sigma_${type}_rezi_iso_avg${suf}" "_rezi_iso"
		fi	
	done

	# 2D-Vektorplots der verschiedenen Prozess zusammenfuehren
	RES="$DDir/pcp.current${suf}"
	DATE="`date`"
	echo "# Results of 2d current vector plot of molecule ${mol}, gathered on $date" >$RES

	index=0
	axis=-1
	node=-1
	for i in $ecuts; do
		cpu=0
		while [ -e "$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" ]; do
			# Give each block a header and grep info therefrom
			if [ "$cpu" == "0" ]; then
				echo "# Result of ${i} Hartree calculations" >>$RES
				axis=`head -n 1 "$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" | awk -F"_" {'print $2'} | awk -F" " {'print $1'}`
				grid=`head -n 1 "$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" | awk -F"node " {'print $2'} | awk -F"," {'print $1'}`
			fi
			cat <"$DDir/${i}Ht/pcp.current_proc${cpu}${suf}" >>$RES
			let cpu=$cpu+1
		done
		# Put some blank lines in between for gnuplot index to work
		if [ "$cpu" != "0" ]; then
			echo -e -n "\n\n\n" >>$RES
			PLOT="$DDir/pcp.current_${i}Ht.plt"
			echo "#!/usr/local/bin/gnuplot" >$PLOT
			echo "# set terminal postscript landscape noenhanced monochrome " >>$PLOT
			echo "#              dashed defaultplex "Helvetica" 14" >>$PLOT
			echo "# set output 'output.ps'" >>$PLOT
			#echo "set terminal pslatex auxfile" >>$PLOT
			#echo "set output \"${type}_current_${i}Ht.tex\"" >>$PLOT
			echo "set terminal postscript enhanced color" >>$PLOT
			echo "set output \"${mol}_current_${i}Ht.eps\"" >>$PLOT
			echo "set mxtics 5.000000" >>$PLOT
			echo "set mytics 5.000000" >>$PLOT
			echo "set xtics border mirror norotate 1" >>$PLOT
			echo "set ytics border mirror norotate 0.5" >>$PLOT
			echo "plot '$RES' index ${index} using 1:2:3:4 with vectors title 'Stromflu\"s ${mol}, Schnittachse ${axis} bei Punkt ${grid}'" >>$PLOT
			echo "set terminal x11" >>$PLOT
			echo "replot" >>$PLOT
			echo "# EOF" >>$PLOT
			let index=$index+1
		fi
	done

	# End TeX-File and call with latex
	echo "\end{document}" >>${DDir}/$TEX
	cd ${DDir}
	latex $TEX
	dvips -o $PS $DVI
	cd ${SDir}
done

echo "all done."

exit 0