X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=95adb8acbc964f987aa42626beb5960fc9953a25;hb=a40aa116ffcefe415a0146c9ea10918ce5b4f888;hp=b5a8d93c1d46f2eb0e1266dce100b706cc21a1c2;hpb=76f807f6dda48b6d606309cea79005e612e4f665;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b5a8d93..95adb8a 100644
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,6 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
 	/* main moldyn structure */
@@ -25,7 +22,7 @@ int main(int argc,char **argv) {
 	/* potential parameters */
 	t_lj_params lj;
 	t_ho_params ho;
-	//t_tersoff_mult_params tp;
+	t_tersoff_mult_params tp;
 
 	/* misc variables, mainly to initialize stuff */
 	t_3dvec r,v;
@@ -76,13 +73,14 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
-	memset(&v,0,sizeof(t_3dvec));
-	r.y=0;
-	r.z=0;
-	r.x=0.23*sqrt(3.0)*LC_SI/2.0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-	r.x=-r.x;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	//memset(&v,0,sizeof(t_3dvec));
+	//r.y=0;
+	//r.z=0;
+	//r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	//r.x=-r.x;
+	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");