X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=649d1e9b149cefd4e1180ecc6a6fd5bdd2adf544;hb=d0b3c58c84496f5a031f6121f54e2a3d00075b63;hp=9c988573bae2b736f58a677f5abaadc0fb96abfe;hpb=7aface2e184e527132819f17b0fa18a6e1ba4bc3;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 9c98857..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 */
@@ -30,6 +27,9 @@ int main(int argc,char **argv) {
 	/* misc variables, mainly to initialize stuff */
 	t_3dvec r,v;
 
+	/* temperature */
+	double t;
+
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
@@ -61,7 +61,7 @@ int main(int argc,char **argv) {
 
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
-	set_cutoff(&md,LC_SI);
+	set_cutoff(&md,5*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
@@ -73,13 +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");
@@ -91,12 +92,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,1000,1.0e-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",50);
+	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