X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=5edb699ef64d525c6b765ff64d0d9088f2090331;hp=1e29a85d9647341d316def20e9f1a097046d41f3;hb=ff1bf111f517d9fa69903cd56181c1e9e38665ff;hpb=1d83ceb2ce2ff5150fd079f1066b7f583e38c8f4

diff --git a/sic.c b/sic.c
index 1e29a85..5edb699 100644
--- a/sic.c
+++ b/sic.c
@@ -107,20 +107,24 @@ int main(int argc,char **argv) {
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//printf("[sic] creating atoms\n");
-	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               0,5,5,5);
+	printf("[sic] creating atoms\n");
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,5,5,5);
 
 	/* testing configuration */
-	r.x=2.7/2;	v.x=0;
-	r.y=0;		v.y=0;
-	r.z=0;		v.z=0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
-	r.x=-2.7/2;	v.x=0;
-	r.y=0;		v.y=0;
-	r.z=0;		v.z=0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+	//r.x=2.45/2;	v.x=0;
+	//r.y=0;		v.y=0;
+	//r.z=0;		v.z=0;
+	//add_atom(&md,SI,M_SI,0,
+	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//           &r,&v);
+	//r.x=-2.45/2;	v.x=0;
+	//r.y=0;		v.y=0;
+	//r.z=0;		v.z=0;
+	//add_atom(&md,SI,M_SI,0,
+	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//           &r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
 	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */