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[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 <fcntl.h>
#include "moldyn.h"
+#include "potentials/albe.h"
int usage(char *prog) {
int usage(char *prog) {
@@
-28,7
+29,7
@@
int main(int argc,char **argv) {
t_moldyn moldyn;
int ret;
t_moldyn moldyn;
int ret;
- double quality;
+ double quality
[2]
;
if(argc!=2) {
usage(argv[0]);
if(argc!=2) {
usage(argv[0]);
@@
-44,9
+45,18
@@
int main(int argc,char **argv) {
return ret;
}
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);
moldyn_free_save_file(&moldyn);