X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=pair_correlation_calc.c;h=26db76b4cc8cd389485a056f9339c48be075420c;hp=2f93ab74985b86f60820caf1b5c6e1e5968a6f23;hb=HEAD;hpb=dff2917d22ed07707d222bc10fab7370356699dc

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index 2f93ab7..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;
 }
@@ -28,56 +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;
 	}
 
-	ret=moldyn_read_save_file(&moldyn,argv[1]);
-	if(ret) {
-		printf("[pair corr calc] exit!\n");
-		return ret;
-	}
+	dr=atof(argv[1]);
 
-	dr=atof(argv[2]);
-	slots=(int)(moldyn.cutoff/dr);
+	first=1;
+	stat=NULL;
+	total=NULL;
 
-	stat=(double *)malloc(3*slots*sizeof(double));
-	if(stat==NULL) {
-		perror("[pair corr calc] alloc mem");
-		return -1;
-	}
+	for(j=2;j<argc;j++) {
 
-	calculate_pair_correlation(&moldyn,dr,stat);
+		memset(&moldyn,0,sizeof(t_moldyn));
 
-	fd=open("pair_corr_func_ab.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[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",
+		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];
+
+	}
+
+	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[2*slots+i]);
+		dprintf(fd,"%f %f %f %f\n",
+		        i*dr,total[i],total[slots+i],total[2*slots+i]);
 	close(fd);
-		
+
 	free(stat);
+	free(total);
+
+	moldyn_free_save_file(&moldyn);
 
 	return 0;
 }