X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=926e20c4e43ee38965e0bb62e01b87b09f7b858d;hb=83775c491117faa149281d0302fc8b8064d6b080;hp=6d901b4097298df45e88b695189e138da92c9ff6;hpb=85abe46fecc79a3d7885ff6124186b2be2ca96ac;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 6d901b4..926e20c 100644
--- a/posic.c
+++ b/posic.c
@@ -51,15 +51,25 @@ int main(int argc,char **argv) {
 	t=TEMPERATURE;
 
 	printf("placing silicon atoms ... ");
-	count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
-	printf("(%d) ok!\n",count);
+	//count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+	//printf("(%d) ok!\n",count);
+	count=2;
+	si=malloc(2*sizeof(t_atom));
+	si[0].r.x=2.0;
+	si[0].r.y=0;
+	si[0].r.z=0;
+	si[0].element=Si;
+	si[0].mass=14.0;
+	si[1].r.x=-2.0;
+	si[1].r.y=0;
+	si[1].r.z=0;
+	si[1].element=Si;
+	si[1].mass=14.0;
 
 	printf("setting thermal fluctuations\n");
-	thermal_init(si,&random,count,t);
-
-	/* visualize */
-
-	visual_atoms(&vis,0.0,si,count);
+	//thermal_init(si,&random,count,t);
+	v3_zero(&(si[0].v));
+	v3_zero(&(si[1].v));
 
 	/* check kinetic energy */
 
@@ -75,15 +85,21 @@ int main(int argc,char **argv) {
 	md.count=count;
 	md.atom=si;
 	md.potential=potential_lennard_jones;
+	md.force=force_lennard_jones;
+	//md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+	md.cutoff_square=36.0;
 	md.pot_params=&lj;
-	md.force=NULL;
+	md.integrate=velocity_verlet;
+	md.time_steps=RUNS;
+	md.tau=TAU;
 	md.status=0;
+	md.visual=&vis;
 
 	lj.sigma6=3.0/16.0*LC_SI*LC_SI;
 	help=lj.sigma6*lj.sigma6;
 	lj.sigma6*=help;
 	lj.sigma12=lj.sigma6*lj.sigma6;
-	lj.epsilon=1;
+	lj.epsilon=10000;
 
 	u=get_e_pot(&md);
 
@@ -101,6 +117,14 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 
+	/* visualize */
+	//visual_atoms(&vis,0.0,si,count);
+	
+
+	moldyn_integrate(&md);
+
+	printf("total energy (after integration): %f\n",get_total_energy(&md));
+
 	/* close */
 
 	visual_tini(&vis);