From dba459043b15508734aa055b87ea89ce429bd5e3 Mon Sep 17 00:00:00 2001 From: hackbard Date: Sun, 10 Feb 2008 18:42:44 +0100 Subject: [PATCH] changes to pair correlation calc code --- pair_corr_calc_script | 64 +++++++++++++++++++++++++++++++++++++---- pair_correlation_calc.c | 23 ++++----------- 2 files changed, 63 insertions(+), 24 deletions(-) diff --git a/pair_corr_calc_script b/pair_corr_calc_script index 27dc0ab..3913ca1 100755 --- a/pair_corr_calc_script +++ b/pair_corr_calc_script @@ -8,12 +8,8 @@ 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 + trg=`echo $1 | sed 's%s-%pair_corr-%' | sed 's%.save%%'` + mv pair_corr_func.txt $trg echo "done" } @@ -27,3 +23,59 @@ if [ -f $1 ]; then do_it $1 $2 fi +# gnuplot + +if [ "$3" = "g" ]; then + +pdir=`dirname $1` +pfile=$pdir/pair_corr.scr + +cat > $pfile <<-EOF +set autoscale +unset log +unset label +set xtic auto +set ytic auto +set title 'Pair correlation function' +set xlabel 'r [A]' +set ylabel 'g(r) [a.u.]' +set terminal postscript eps enhanced color solid lw 1 'Helvetica' 14 +set output '$pdir/pair_corr.eps' +EOF + +echo -en "plot [1.5:3.0] " >> $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 \"ab $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 \"ab $time\"" >> $pfile + komma=1 + fi + +done + +echo -en "\n" >> $pfile + +gnuplot $pfile + +fi diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c index f6a256f..b3386c7 100644 --- a/pair_correlation_calc.c +++ b/pair_correlation_calc.c @@ -65,27 +65,14 @@ int main(int argc,char **argv) { calculate_pair_correlation(&moldyn,dr,stat); - fd=open("pair_corr_func_ab.txt", + fd=open("pair_corr_func.txt", O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR); - dprintf(fd,"# type a - type b bonds\n"); + dprintf(fd,"#r #ab #aa #bb\n"); for(i=0;i