X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=515a27315bf8455c45a59d81eb278431b7d0f44c;hb=a40aa116ffcefe415a0146c9ea10918ce5b4f888;hp=a9785413ab55eec8ef5c4f6ba46e7a6f1f8b3726;hpb=56fe12b9eabe0cfa493e2f1b1d0d7d219ae8705b;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index a978541..515a273 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -41,9 +41,9 @@ int moldyn_init(t_moldyn *moldyn,int argc,char **argv) {
 
 int moldyn_shutdown(t_moldyn *moldyn) {
 
+	printf("[moldyn] shutdown\n");
 	moldyn_log_shutdown(moldyn);
 	link_cell_shutdown(moldyn);
-	moldyn_log_shutdown(moldyn);
 	rand_close(&(moldyn->random));
 	free(moldyn->atom);
 
@@ -171,9 +171,10 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer) {
 
 int moldyn_log_shutdown(t_moldyn *moldyn) {
 
+	printf("[moldyn] log shutdown\n");
 	if(moldyn->efd) close(moldyn->efd);
 	if(moldyn->mfd) close(moldyn->mfd);
-	if(moldyn->visual) visual_tini(moldyn->visual);
+	if(&(moldyn->vis)) visual_tini(&(moldyn->vis));
 
 	return 0;
 }
@@ -184,17 +185,15 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	int count;
 	int ret;
 	t_3dvec origin;
-	t_atom *atom;
 
 	count=a*b*c;
-	atom=moldyn->atom;
 
 	if(type==FCC) count*=4;
 
 	if(type==DIAMOND) count*=8;
 
-	atom=malloc(count*sizeof(t_atom));
-	if(atom==NULL) {
+	moldyn->atom=malloc(count*sizeof(t_atom));
+	if(moldyn->atom==NULL) {
 		perror("malloc (atoms)");
 		return -1;
 	}
@@ -203,10 +202,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 
 	switch(type) {
 		case FCC:
-			ret=fcc_init(a,b,c,lc,atom,&origin);
+			ret=fcc_init(a,b,c,lc,moldyn->atom,&origin);
 			break;
 		case DIAMOND:
-			ret=diamond_init(a,b,c,lc,atom,&origin);
+			ret=diamond_init(a,b,c,lc,moldyn->atom,&origin);
 			break;
 		default:
 			printf("unknown lattice type (%02x)\n",type);
@@ -224,10 +223,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	moldyn->count=count;
 
 	while(count) {
-		atom[count-1].element=element;
-		atom[count-1].mass=mass;
-		atom[count-1].attr=attr;
-		atom[count-1].bnum=bnum;
+		moldyn->atom[count-1].element=element;
+		moldyn->atom[count-1].mass=mass;
+		moldyn->atom[count-1].attr=attr;
+		moldyn->atom[count-1].bnum=bnum;
 		count-=1;
 	}
 
@@ -618,10 +617,6 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	/* calculate initial forces */
 	potential_force_calc(moldyn);
 
-	/* accuracy check */
-	ds=0.5*moldyn->tau_square*v3_norm(&(atom[0].f))/atom[0].mass;
-	if(ds>moldyn->lc.
-
 	/* zero absolute time */
 	moldyn->time=0.0;