X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=236e208bcce0bea5516bbe1a70d5efe1decda416;hb=e6f456c0fa807b86e1b25996e70efcdcfe390ea5;hp=7cde6e2acc4966d277c78397754bd7b11865581a;hpb=877139ec35cf357c96fdb314f690fd6075554c47;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 7cde6e2..236e208 100644
--- a/posic.c
+++ b/posic.c
@@ -25,7 +25,6 @@ int main(int argc,char **argv) {
 	double e;
 	double help;
 	t_3dvec p;
-	int count;
 
 	t_lj_params lj;
 	t_ho_params ho;
@@ -53,12 +52,12 @@ int main(int argc,char **argv) {
 	vis.dim.y=b*LC_SI;
 	vis.dim.z=c*LC_SI;
 
-	/* init lattice */
+	/* init lattice
 	printf("placing silicon atoms ... ");
-	count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
-	printf("(%d) ok!\n",count);
-	/* testing purpose
-	count=2;
+	md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
+	printf("(%d) ok!\n",md.count);
+	testing purpose */
+	md.count=2;
 	si=malloc(2*sizeof(t_atom));
 	si[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
 	si[0].r.y=0;
@@ -70,22 +69,15 @@ int main(int argc,char **argv) {
 	si[1].r.z=0;
 	si[1].element=SI;
 	si[1].mass=M_SI;
-	*/
+	/* */
 
 	/* moldyn init (now si is a valid address) */
-	md.count=count;
 	md.atom=si;
-	md.potential=potential_lennard_jones;
-	md.force=force_lennard_jones;
-	//md.potential=potential_harmonic_oscillator;
-	//md.force=force_harmonic_oscillator;
+	md.potential_force_function=lennard_jones;
+	//md.potential_force_function=harmonic_oscillator;
 	md.cutoff=R_CUTOFF*LC_SI;
-	md.cutoff_square=md.cutoff*md.cutoff;
 	md.pot_params=&lj;
 	//md.pot_params=&ho;
-	md.integrate=velocity_verlet;
-	//md.time_steps=RUNS;
-	//md.tau=TAU;
 	md.status=0;
 	md.visual=&vis;
 	/* dimensions of the simulation cell */
@@ -93,23 +85,19 @@ int main(int argc,char **argv) {
 	md.dim.y=b*LC_SI;
 	md.dim.z=c*LC_SI;
 
-	/* verlet list init */
-	// later integrated in moldyn_init function!
-	verlet_list_init(&md);
-
 	printf("setting thermal fluctuations (T=%f K)\n",md.t);
-	thermal_init(&md,&random,count);
-	//for(a=0;a<count;a++) v3_zero(&(si[0].v));
+	// thermal_init(&md,&random);
+	for(a=0;a<md.count;a++) v3_zero(&(si[0].v));
 
 	/* check kinetic energy */
 
-	e=get_e_kin(si,count);
+	e=get_e_kin(si,md.count);
 	printf("kinetic energy: %.40f [J]\n",e);
 	printf("3/2 N k T = %.40f [J] (T=%f [K])\n",
-	       1.5*count*K_BOLTZMANN*md.t,md.t);
+	       1.5*md.count*K_BOLTZMANN*md.t,md.t);
 
 	/* check total momentum */
-	p=get_total_p(si,count);
+	p=get_total_p(si,md.count);
 	printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
 	/* potential paramters */
@@ -125,7 +113,6 @@ int main(int argc,char **argv) {
 	printf("estimated accurate time step: %.30f [s]\n",
 	       estimate_time_step(&md,3.0,md.t));
 
-
 	/*
 	 * let's do the actual md algorithm now
 	 *
@@ -139,7 +126,7 @@ int main(int argc,char **argv) {
 
 	/* close */
 
-	verlet_list_shutdown(&md);
+	link_cell_shutdown(&md);
 
 	rand_close(&random);