X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=pair_correlation_calc.c;h=26db76b4cc8cd389485a056f9339c48be075420c;hp=b3386c737f99b8cc687143f4aa9ac4c7967a1367;hb=HEAD;hpb=dba459043b15508734aa055b87ea89ce429bd5e3

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index b3386c7..26db76b 100644
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -19,7 +19,7 @@
 int usage(char *prog) {
 
 	printf("\nusage:\n");
-	printf("  %s <save file> <dr>\n\n",prog);
+	printf("  %s <dr> <save file 1> [<save file 2> ...]\n\n",prog);
 
 	return -1;
 }
@@ -28,52 +28,83 @@ int main(int argc,char **argv) {
 
 	t_moldyn moldyn;
 	int ret;
-	double *stat;
+	double *stat,*total;
 	int slots;
-	int i;
+	int i,j;
 	double dr;
 	int fd;
+	unsigned char first;
 
-	if(argc!=3) {
+	if(argc<3) {
 		usage(argv[0]);
 		return -1;
 	}
 
-	memset(&moldyn,0,sizeof(t_moldyn));
+	dr=atof(argv[1]);
+
+	first=1;
+	stat=NULL;
+	total=NULL;
+
+	for(j=2;j<argc;j++) {
+
+		memset(&moldyn,0,sizeof(t_moldyn));
+
+		printf("[pair corr calc] reading save file ...\n");
+		ret=moldyn_read_save_file(&moldyn,argv[j]);
+		if(ret) {
+			printf("[pair corr calc] exit!\n");
+			return ret;
+		}
+
+		//moldyn.cutoff*=2;
+		//moldyn.cutoff_square*=4;
+		moldyn.cutoff=6.0;
+		moldyn.cutoff_square=36.0;
+
+		slots=moldyn.cutoff/dr;
+		printf("[pair corr calc]\n");
+		printf("  slots: %d\n",slots);
+		printf("  cutoff: %f\n",moldyn.cutoff);
+		printf("  dr: %f\n",dr);
+
+		if(first) {
+			stat=(double *)malloc(3*slots*sizeof(double));
+			total=(double *)malloc(3*slots*sizeof(double));
+			first=0;
+			if(stat==NULL) {
+				perror("[pair corr calc] alloc mem (stat)");
+				return -1;
+			}
+			if(total==NULL) {
+				perror("[pair corr calc] alloc mem (toal)");
+				return -1;
+			}
+			memset(total,0,3*slots*sizeof(double));
+		}
+
+		/* link cell init */
+		link_cell_init(&moldyn,VERBOSE);
+
+		calculate_pair_correlation(&moldyn,dr,stat);
+
+		for(i=0;i<3*slots;i++)
+			total[i]+=stat[i];
 
-	ret=moldyn_read_save_file(&moldyn,argv[1]);
-	if(ret) {
-		printf("[pair corr calc] exit!\n");
-		return ret;
 	}
 
-	//moldyn.cutoff*=2;
-	//moldyn.cutoff_square*=4;
-
-	dr=atof(argv[2]);
-	slots=moldyn.cutoff/dr;
-	printf("[pair corr calc]\n");
-	printf("  slots: %d\n",slots);
-	printf("  cutoff: %f\n",moldyn.cutoff);
-	printf("  dr: %f\n",dr);
-
-	stat=(double *)malloc(3*slots*sizeof(double));
-	if(stat==NULL) {
-		perror("[pair corr calc] alloc mem");
-		return -1;
-	}
-
-	calculate_pair_correlation(&moldyn,dr,stat);
-
 	fd=open("pair_corr_func.txt",
 	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
 	dprintf(fd,"#r #ab #aa #bb\n");
 	for(i=0;i<slots;i++)
 		dprintf(fd,"%f %f %f %f\n",
-		        i*dr,stat[i],stat[slots+i],stat[2*slots+i]);
+		        i*dr,total[i],total[slots+i],total[2*slots+i]);
 	close(fd);
 
 	free(stat);
+	free(total);
+
+	moldyn_free_save_file(&moldyn);
 
 	return 0;
 }