isecurity checkin .. .we have the diffs anyways!

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 258985e..997c32c 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -1469,7 +1469,7 @@ int moldyn_integrate(t_moldyn *moldyn) {
        /* calculate initial forces */
        potential_force_calc(moldyn);
 #ifdef DEBUG
-return 0;
+//return 0;
 #endif
 
        /* some stupid checks before we actually start calculating bullshit */
@@ -1911,7 +1911,13 @@ int potential_force_calc(t_moldyn *moldyn) {
        }
 
 #ifdef DEBUG
-       printf("\nATOM 0: %f %f %f\n\n",itom->f.x,itom->f.y,itom->f.z);
+       //printf("\nATOM 0: %f %f %f\n\n",itom->f.x,itom->f.y,itom->f.z);
+       if(moldyn->time>DSTART&&moldyn->time<DEND) {
+               printf("force:\n");
+               printf("  x: %0.40f\n",moldyn->atom[5832].f.x);
+               printf("  y: %0.40f\n",moldyn->atom[5832].f.y);
+               printf("  z: %0.40f\n",moldyn->atom[5832].f.z);
+       }
 #endif
 
        /* calculate global virial */