X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=649d1e9b149cefd4e1180ecc6a6fd5bdd2adf544;hb=d0b3c58c84496f5a031f6121f54e2a3d00075b63;hp=b5a8d93c1d46f2eb0e1266dce100b706cc21a1c2;hpb=76f807f6dda48b6d606309cea79005e612e4f665;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b5a8d93..649d1e9 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");
@@ -94,12 +92,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-15);
+	moldyn_add_schedule(&md,100,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
 
 	/*
 	 * let's do the actual md algorithm now