X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=pair_correlation_calc.c;h=c7716a304193c2ce993a493ae78d1af027aa3aa5;hb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b;hp=2f93ab74985b86f60820caf1b5c6e1e5968a6f23;hpb=dff2917d22ed07707d222bc10fab7370356699dc;p=physik%2Fposic.git

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index 2f93ab7..c7716a3 100644
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -39,14 +39,24 @@ int main(int argc,char **argv) {
 		return -1;
 	}
 
+	memset(&moldyn,0,sizeof(t_moldyn));
+
+	printf("[pair corr calc] reading save file ...\n");
 	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=(int)(moldyn.cutoff/dr);
+	slots=2.0*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) {
@@ -56,28 +66,17 @@ int main(int argc,char **argv) {
 
 	calculate_pair_correlation(&moldyn,dr,stat);
 
-	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",
+	fd=open("pair_corr_func.txt",
 	        O_WRONLY|O_CREAT|O_TRUNC,S_IRUSR|S_IWUSR);
-	dprintf(fd,"# type a - type a bonds\n");
+	dprintf(fd,"#r #ab #aa #bb\n");
 	for(i=0;i<slots;i++)
-		dprintf(fd,"%f %f\n",i*dr,stat[slots+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_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);
 
+	moldyn_free_save_file(&moldyn);
+
 	return 0;
 }