X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=cd1a2e2bc1b616b75964546643a8bad9b604a873;hb=refs%2Fheads%2Forigin;hp=2b18c79155caf6e2282eaf5bdb6101b6ffdb65d5;hpb=177cf8b5cb5a3c59e2330327b628937540f123ac;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 2b18c79..cd1a2e2 100644
--- a/posic.c
+++ b/posic.c
@@ -18,14 +18,15 @@ int main(int argc,char **argv) {
 
 	t_moldyn md;
 
+	t_lj_params lj;
+	t_ho_params ho;
+	t_tersoff_mult_params tp;
+
 	int a,b,c;
 	double e;
 	double help;
 	t_3dvec p;
 
-	t_lj_params lj;
-	t_ho_params ho;
-
 	/*
 	 *  moldyn init
 	 *
@@ -34,7 +35,8 @@ int main(int argc,char **argv) {
 	 * - random init
 	 *
 	 */
-	moldyn_init(&md,argc,argv);
+	a=moldyn_init(&md,argc,argv);
+	if(a<0) return a;
 
 	/*
 	 * the following overrides possibly set interaction methods by argv !!
@@ -47,7 +49,7 @@ int main(int argc,char **argv) {
 	lj.sigma12=lj.sigma6*lj.sigma6;
 	lj.epsilon4=4.0*LJ_EPSILON_SI;
 	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-	ho.spring_constant=1.0;
+	ho.spring_constant=1;
 	/* assignement */
 	md.potential_force_function=lennard_jones;
 	//md.potential_force_function=harmonic_oscillator;
@@ -95,17 +97,29 @@ int main(int argc,char **argv) {
 	printf("created silicon lattice (#atoms = %d)\n",md.count);
 #else
 	md.count=2;
-	moldyn->atom=malloc(2*sizeof(t_atom));
-	moldyn->atom[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
-	moldyn->atom[0].r.y=0;
-	moldyn->atom[0].r.z=0;
-	moldyn->atom[0].element=SI;
-	moldyn->atom[0].mass=M_SI;
-	moldyn->atom[1].r.x=-si[0].r.x;
-	moldyn->atom[1].r.y=0;
-	moldyn->atom[1].r.z=0;
-	moldyn->atom[1].element=SI;
-	moldyn->atom[1].mass=M_SI;
+	md.atom=malloc(md.count*sizeof(t_atom));
+	md.atom[0].r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+	md.atom[0].r.y=0;
+	md.atom[0].r.z=0;
+	md.atom[0].element=SI;
+	md.atom[0].mass=M_SI;
+	md.atom[1].r.x=-md.atom[0].r.x;
+	md.atom[1].r.y=0;
+	md.atom[1].r.z=0;
+	md.atom[1].element=SI;
+	md.atom[1].mass=M_SI;
+
+	//md.atom[2].r.x=0.5*(a-1)*LC_SI;
+	//md.atom[2].r.y=0.5*(b-1)*LC_SI;
+	//md.atom[2].r.z=0;
+	//md.atom[2].element=C;
+	//md.atom[2].mass=M_C;
+
+	//md.atom[3].r.x=0.5*(a-1)*LC_SI;
+	//md.atom[3].r.y=0;
+	//md.atom[3].r.z=0;
+	//md.atom[3].element=SI;
+	//md.atom[3].mass=M_SI;
 #endif
 
 	/* initial thermal fluctuations of particles */
@@ -114,7 +128,9 @@ int main(int argc,char **argv) {
 	printf("setting thermal fluctuations (T=%f K)\n",md.t);
 	thermal_init(&md);
 #else
-	for(a=0;a<md.count;a++) v3_zero(&(si[0].v));
+	for(a=0;a<md.count;a++) v3_zero(&(md.atom[0].v));
+	md.atom[2].v.x=-320;
+	md.atom[2].v.y=-320;
 #endif
 
 	/* check kinetic energy */
@@ -131,10 +147,6 @@ int main(int argc,char **argv) {
 	printf("estimated accurate time step: %.30f [s]\n",
 	       estimate_time_step(&md,3.0,md.t));
 
-	/* initialize linked list / cell method */
-	printf("initializing linked cells\n");
-	link_cell_init(&md);
-
 	/*
 	 * let's do the actual md algorithm now
 	 *