well, no more segfaults -> now its getting hard to debug ...

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 509a45d..505f496 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -156,7 +156,7 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer) {
                        strncpy(moldyn->sfb,fb,63);
                        break;
                case VISUAL_STEP:
-                       moldyn->mwrite=timer;
+                       moldyn->vwrite=timer;
                        strncpy(moldyn->vfb,fb,63);
                        visual_init(&(moldyn->vis),fb);
                        break;
@@ -234,7 +234,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 }
 
 int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
-             t_3dvec r,t_3dvec v) {
+             t_3dvec *r,t_3dvec *v) {
 
        t_atom *atom;
        void *ptr;
@@ -248,10 +248,11 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
                perror("[moldyn] realloc (add atom)");
                return -1;
        }
-       
-       atom=ptr;
-       atom->r=r;
-       atom->v=v;
+       moldyn->atom=ptr;
+
+       atom=moldyn->atom;
+       atom->r=*r;
+       atom->v=*v;
        atom->element=element;
        atom->bnum=bnum;
        atom->attr=attr;
@@ -404,6 +405,9 @@ int link_cell_init(t_moldyn *moldyn) {
 
        t_linkcell *lc;
        int i;
+       int fd;
+
+       fd=open("/dev/null",O_WRONLY);
 
        lc=&(moldyn->lc);
 
@@ -418,10 +422,11 @@ int link_cell_init(t_moldyn *moldyn) {
        lc->cells=lc->nx*lc->ny*lc->nz;
        lc->subcell=malloc(lc->cells*sizeof(t_list));
 
-       printf("initializing linked cells (%d)\n",lc->cells);
+       printf("[moldyn] initializing linked cells (%d)\n",lc->cells);
 
        for(i=0;i<lc->cells;i++)
-               list_init(&(lc->subcell[i]),1);
+               //list_init(&(lc->subcell[i]),1);
+               list_init(&(lc->subcell[i]),fd);
 
        link_cell_update(moldyn);
        
@@ -541,6 +546,7 @@ int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau) {
                perror("[moldyn] realloc (runs)");
                return -1;
        }
+       moldyn->schedule.runs=ptr;
        moldyn->schedule.runs[count-1]=runs;
 
        ptr=realloc(schedule->tau,count*sizeof(double));
@@ -548,6 +554,7 @@ int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau) {
                perror("[moldyn] realloc (tau)");
                return -1;
        }
+       moldyn->schedule.tau=ptr;
        moldyn->schedule.tau[count-1]=tau;
 
        return 0;
@@ -650,12 +657,13 @@ int moldyn_integrate(t_moldyn *moldyn) {
                }
                if(v) {
                        if(!(i%v)) {
-                               visual_atoms(moldyn->visual,i*moldyn->tau,
+                               visual_atoms(&(moldyn->vis),moldyn->time,
                                             moldyn->atom,moldyn->count);
-                               printf("\rsteps: %d",i);
+                               printf("\rsched: %d, steps: %d",sched,i);
                                fflush(stdout);
                        }
                }
+
        }
 
                /* check for hooks */
@@ -695,15 +703,11 @@ int velocity_verlet(t_moldyn *moldyn) {
        }
 
        /* neighbour list update */
-printf("list update ...\n");
        link_cell_update(moldyn);
-printf("done\n");
 
        /* forces depending on chosen potential */
-printf("calc potential/force ...\n");
        potential_force_calc(moldyn);
        //moldyn->potential_force_function(moldyn);
-printf("done\n");
 
        for(i=0;i<count;i++) {
                /* again velocities */