Merge branch 'leadoff'

[physik/posic.git] / bond_analyze.c

diff --git a/bond_analyze.c b/bond_analyze.c
index 0feffef..3992894 100644 (file)
--- 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 +45,18 @@ 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] t: %f | quality = %f | %f | %d\n",
+               moldyn.time,quality[0],quality[1],moldyn.count);
 
        moldyn_free_save_file(&moldyn);