X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=pair_correlation_calc.c;h=c7716a304193c2ce993a493ae78d1af027aa3aa5;hb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b;hp=f6a256fc32eff3fdfae609c5c559a52ee3d50a8f;hpb=e1080fc0dd66b0cf5b7715c5e99e7a34ac04a8cf;p=physik%2Fposic.git

diff --git a/pair_correlation_calc.c b/pair_correlation_calc.c
index f6a256f..c7716a3 100644
--- a/pair_correlation_calc.c
+++ b/pair_correlation_calc.c
@@ -41,6 +41,7 @@ int main(int argc,char **argv) {
 
 	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");
@@ -51,7 +52,7 @@ int main(int argc,char **argv) {
 	//moldyn.cutoff_square*=4;
 
 	dr=atof(argv[2]);
-	slots=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);
@@ -65,28 +66,17 @@ 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);
 
+	moldyn_free_save_file(&moldyn);
+
 	return 0;
 }