X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;fp=posic.c;h=c185d16c7461df6f38d8cdd070be46ecaffa6a47;hb=c38fe34069adb9697683235f8b1e2311a3122e8f;hp=2b18c79155caf6e2282eaf5bdb6101b6ffdb65d5;hpb=177cf8b5cb5a3c59e2330327b628937540f123ac;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 2b18c79..c185d16 100644
--- a/posic.c
+++ b/posic.c
@@ -34,7 +34,8 @@ 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 !!
@@ -95,17 +96,17 @@ 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(2*sizeof(t_atom));
+	md.atom[0].r.x=0.13*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;
 #endif
 
 	/* initial thermal fluctuations of particles */
@@ -114,7 +115,7 @@ 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));
 #endif
 
 	/* check kinetic energy */
@@ -132,7 +133,6 @@ int main(int argc,char **argv) {
 	       estimate_time_step(&md,3.0,md.t));
 
 	/* initialize linked list / cell method */
-	printf("initializing linked cells\n");
 	link_cell_init(&md);
 
 	/*