Merge branch 'leadoff'

[physik/posic.git] / pair_corr_calc_script

diff --git a/pair_corr_calc_script b/pair_corr_calc_script
index 27dc0ab..8006e1f 100755 (executable)
--- a/pair_corr_calc_script
+++ b/pair_corr_calc_script
@@ -7,13 +7,9 @@
 
 do_it() {
        echo "processing $1 ..."
-       ./pair_correlation_calc $1 $2
-       trgab=`echo $1 | sed 's%s-%pair_corr_ab-%' | sed 's%.save%%'`
-       trgaa=`echo $1 | sed 's%s-%pair_corr_aa-%' | sed 's%.save%%'`
-       trgbb=`echo $1 | sed 's%s-%pair_corr_bb-%' | sed 's%.save%%'`
-       mv pair_corr_func_ab.txt $trgab
-       mv pair_corr_func_aa.txt $trgaa
-       mv pair_corr_func_bb.txt $trgbb
+       ./pair_correlation_calc $2 $1
+       trg=`echo $1 | sed 's%s-%pair_corr-%' | sed 's%.save%%'`
+       mv pair_corr_func.txt $trg
        echo "done"
 }
 
@@ -27,3 +23,64 @@ if [ -f $1 ]; then
        do_it $1 $2
 fi
 
+# gnuplot
+
+if [ "$3" = "g" ]; then
+
+if [ -d $1 ]; then
+       pdir=$1
+else
+       pdir=`dirname $1`
+fi
+pfile=$pdir/pair_corr.scr
+
+cat > $pfile <<-EOF
+set autoscale 
+unset log 
+unset label 
+set xtic auto 
+set ytic auto 
+set title 'Pair correlation function' 
+set xlabel 'r [A]' 
+set ylabel 'g(r) [a.u.]' 
+unset ytics
+set terminal postscript eps enhanced color solid lw 1 'Helvetica' 14 
+set output '$pdir/pair_corr.eps' 
+EOF
+
+echo -en "plot [1.0:6.0] " >> $pfile
+
+komma=0
+
+for i in $pdir/pair_corr-*; do
+
+       time=`basename $i | awk -F- '{print $2}'`
+
+       if [ ! -z `echo $4 | grep a` ]; then
+               [ "$komma" = "1" ] &&
+                       echo -en ", " >> $pfile
+               echo -en "\"$i\" u 1:2 w l t \"ab $time\"" >> $pfile
+               komma=1
+       fi
+
+       if [ ! -z `echo $4 | grep b` ]; then
+               [ "$komma" = "1" ] &&
+                       echo -en ", " >> $pfile
+               echo -en "\"$i\" u 1:3 w l t \"aa $time\"" >> $pfile
+               komma=1
+       fi
+
+       if [ ! -z `echo $4 | grep c` ]; then
+               [ "$komma" = "1" ] &&
+                       echo -en ", " >> $pfile
+               echo -en "\"$i\" u 1:4 w l t \"bb $time\"" >> $pfile
+               komma=1
+       fi
+
+done
+
+echo -en "\n" >> $pfile
+
+gnuplot $pfile
+
+fi