From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Sun, 10 Feb 2008 17:42:44 +0000 (+0100)
Subject: changes to pair correlation calc code
X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=dba459043b15508734aa055b87ea89ce429bd5e3

changes to pair correlation calc code
---

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<slots;i++)
-		dprintf(fd,"%f %f\n",i*dr,stat[i]);
+		dprintf(fd,"%f %f %f %f\n",
+		        i*dr,stat[i],stat[slots+i],stat[2*slots+i]);
 	close(fd);
-		
-	fd=open("pair_corr_func_aa.txt",
-	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
-	dprintf(fd,"# type a - type a bonds\n");
-	for(i=0;i<slots;i++)
-		dprintf(fd,"%f %f\n",i*dr,stat[slots+i]);
-	close(fd);
-		
-	fd=open("pair_corr_func_bb.txt",
-	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
-	dprintf(fd,"# type a - type b bonds\n");
-	for(i=0;i<slots;i++)
-		dprintf(fd,"%f %f\n",i*dr,stat[2*slots+i]);
-	close(fd);
-		
+
 	free(stat);
 
 	return 0;