From 53c3c379eeffe5029987baee26e8a93927527632 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Sun, 13 Sep 2009 16:06:01 +0200
Subject: [PATCH] added average feature (needs to get extended)

---
 vasp_tools/pc_calc.c | 85 +++++++++++++++++++++++---------------------
 vasp_tools/pc_script | 23 ++++++++----
 2 files changed, 61 insertions(+), 47 deletions(-)

diff --git a/vasp_tools/pc_calc.c b/vasp_tools/pc_calc.c
index 10275d2..f37506f 100644
--- a/vasp_tools/pc_calc.c
+++ b/vasp_tools/pc_calc.c
@@ -47,28 +47,61 @@ int main(int argc,char **argv) {
 
 	t_atom *atom;
 	double *aslot,*bslot,*cslot;
-	int acnt,bcnt,ccnt,cnt,count,slots;
+	int cnt,count,fcnt,slots;
 	int fd;
 	char buf[256],*wptr;
 	int i,j,k;
 	double dx2,dy2,dz2,dist,norm;
 	double sx,sy,sz;
 
-	if(argc!=5) {
-		printf("usage: %s file sx sy sz\n",argv[0]);
+	atom=NULL;
+
+	if(argc<5) {
+		printf("usage: %s sx sy sz file1 file2 ...\n",argv[0]);
 		return -1;
 	}
 
-	fd=open(argv[1],O_RDONLY);
+	sx=atof(argv[1]);
+	sy=atof(argv[2]);
+	sz=atof(argv[3]);
+
+	// prepare pc
+
+	slots=MAXR/DELTA;
+	aslot=malloc(slots*sizeof(double));
+	if(aslot==NULL) {
+		perror("slot a\n");
+		return -1;
+	}
+	memset(aslot,0,slots*sizeof(double));
+	bslot=malloc(slots*sizeof(double));
+	if(bslot==NULL) {
+		perror("slot a\n");
+		return -1;
+	}
+	memset(bslot,0,slots*sizeof(double));
+	cslot=malloc(slots*sizeof(double));
+	if(cslot==NULL) {
+		perror("slot a\n");
+		return -1;
+	}
+	memset(cslot,0,slots*sizeof(double));
+
+	printf("i: allocated 3 times %d slots ...\n",slots);
+
+	// use all given files ...
+	printf("using files:\n");
+	for(fcnt=4;fcnt<argc;fcnt++)
+		printf(" %d: %s\n",fcnt-4,argv[fcnt]);
+
+	for(fcnt=4;fcnt<argc;fcnt++) {
+
+	fd=open(argv[fcnt],O_RDONLY);
 	if(fd<0) {
 		perror("open file\n");
 		return fd;
 	}
 
-	sx=atof(argv[2]);
-	sy=atof(argv[3]);
-	sz=atof(argv[4]);
-
 	// first line
 	cnt=get_line(fd,buf,256);
 
@@ -97,34 +130,6 @@ int main(int argc,char **argv) {
 
 	printf("i: read in %d atoms ...\n",count);
 
-	// prepare pc
-
-	slots=MAXR/DELTA;
-	aslot=malloc(slots*sizeof(double));
-	if(aslot==NULL) {
-		perror("slot a\n");
-		return -1;
-	}
-	memset(aslot,0,slots*sizeof(double));
-	bslot=malloc(slots*sizeof(double));
-	if(bslot==NULL) {
-		perror("slot a\n");
-		return -1;
-	}
-	memset(bslot,0,slots*sizeof(double));
-	cslot=malloc(slots*sizeof(double));
-	if(cslot==NULL) {
-		perror("slot a\n");
-		return -1;
-	}
-	memset(cslot,0,slots*sizeof(double));
-
-	printf("i: allocated 3 times %d slots ...\n",slots);
-
-	acnt=0;
-	bcnt=0;
-	ccnt=0;
-
 	// calc pc
 
 	for(i=0;i<count;i++) {
@@ -153,19 +158,19 @@ int main(int argc,char **argv) {
 			k=dist/DELTA;
 			if((atom[i].type=='S')&&(atom[j].type=='S')) {
 				aslot[k]+=1;
-				acnt+=1;
 			}
 			else if((atom[i].type=='C')&&(atom[j].type=='C')) {
 				bslot[k]+=1;
-				bcnt+=1;
 			}
 			else {
 				cslot[k]+=1;
-				ccnt+=1;
 			}
 		}
 	}
 
+		close(fd);
+	}
+
 	// normalization and output
 
 	for(i=1;i<slots;i++) {
@@ -182,8 +187,6 @@ int main(int argc,char **argv) {
 
 	free(atom);
 
-	close(fd);
-
 	return 0;
 
 }
diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
index 59bd85f..807d506 100755
--- a/vasp_tools/pc_script
+++ b/vasp_tools/pc_script
@@ -5,12 +5,17 @@ if [ ! -d $1 ]; then
 	exit
 fi
 
-if [ ! -f $1/OUTCAR ]; then
+app=""
+if [ ! -z $2 ]; then
+	app=".${2}"
+fi
+
+if [ ! -f $1/OUTCAR${app} ]; then
 	echo "no vasp data found in $1 ..."
 	exit
 fi
 
-if [ ! -d $1/video ]; then
+if [ ! -d $1/video${app} ]; then
 	echo "no video directory found ..."
 	echo "forgot to run outcar2moldyn?"
 	exit
@@ -22,17 +27,23 @@ echo "-> reading in sx sy and sz is not correct ..."
 echo "WARNING !!!!"
 echo
 
-line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR | grep ^\ \ \  | tail -1`
+line=`sed -n -e '/length of/,/FORCES/p' $1/OUTCAR${app} | \
+	grep ^\ \ \  | tail -1`
 
 sx=`echo $line | awk '{ print $1 }'`
 sy=`echo $line | awk '{ print $2 }'`
 sz=`echo $line | awk '{ print $3 }'`
 
-file=`ls $1/video/atomic_conf*.xyz | tail -1`
+if [ -z $2 ] ; then
+	files=`ls $1/video/atomic_conf*.xyz | tail -1`
+else
+	files=`ls $1/video${app}/atomic_conf*.xyz`
+fi
 
-echo "running on $file using $sx $sy $sz ..."
+echo "running on $files using $sx $sy $sz ..."
 
-./pc_calc $file $sx $sy $sz | grep ^pc | \
+#./pc_calc $sx $sy $sz $files
+./pc_calc $sx $sy $sz $files | grep ^pc | \
 	awk '{ print $2 " " $3 " " $4 " "$5 }' > pc.txt
 
 echo "done"
-- 
2.20.1