X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=bond_analyze.c;h=6c46251f14dd4ecd2b18a1bbb94c76f1a9028757;hb=8800ba98083a8e5457b035293999f1c70e780c72;hp=0feffef13399501587f61bb4f7d76f4769295755;hpb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b;p=physik%2Fposic.git

diff --git a/bond_analyze.c b/bond_analyze.c
index 0feffef..6c46251 100644
--- a/bond_analyze.c
+++ b/bond_analyze.c
@@ -15,6 +15,7 @@
 //#include <fcntl.h>
 
 #include "moldyn.h"
+#include "potentials/albe.h"
 
 int usage(char *prog) {
 
@@ -28,7 +29,7 @@ int main(int argc,char **argv) {
 
 	t_moldyn moldyn;
 	int ret;
-	double quality;
+	double quality[2];
 
 	if(argc!=2) {
 		usage(argv[0]);
@@ -44,9 +45,17 @@ int main(int argc,char **argv) {
 		return ret;
 	}
 
-	bond_analyze(&moldyn,&quality);
+	/* potential setting */
+	set_potential(&moldyn,MOLDYN_POTENTIAL_AM);
+	albe_mult_set_params(&moldyn,SI,C);
 
-	printf("[bond analyze] quality = %f\n",quality);
+	/* link cell init */
+	link_cell_init(&moldyn,VERBOSE);
+
+	/* analyzing ... */
+	bond_analyze(&moldyn,quality);
+
+	printf("[bond analyze] quality = %f | %f\n",quality[0],quality[1]);
 
 	moldyn_free_save_file(&moldyn);