first sic tests

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 705a28c..070ce69 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -421,11 +421,11 @@ int moldyn_log_shutdown(t_moldyn *moldyn) {
  */
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
-                   u8 attr,u8 brand,int a,int b,int c) {
+                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin) {
 
        int new,count;
        int ret;
-       t_3dvec origin;
+       t_3dvec orig;
        void *ptr;
        t_atom *atom;
 
@@ -447,24 +447,33 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        atom=&(moldyn->atom[count]);
 
        /* no atoms on the boundaries (only reason: it looks better!) */
-       origin.x=0.5*lc;
-       origin.y=0.5*lc;
-       origin.z=0.5*lc;
+       if(!origin) {
+               orig.x=0.5*lc;
+               orig.y=0.5*lc;
+               orig.z=0.5*lc;
+       }
+       else {
+               orig.x=origin->x;
+               orig.y=origin->y;
+               orig.z=origin->z;
+       }
 
        switch(type) {
                case CUBIC:
                        set_nn_dist(moldyn,lc);
-                       ret=cubic_init(a,b,c,lc,atom,&origin);
+                       ret=cubic_init(a,b,c,lc,atom,&orig);
                        break;
                case FCC:
-                       v3_scale(&origin,&origin,0.5);
+                       if(!origin)
+                               v3_scale(&orig,&orig,0.5);
                        set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
-                       ret=fcc_init(a,b,c,lc,atom,&origin);
+                       ret=fcc_init(a,b,c,lc,atom,&orig);
                        break;
                case DIAMOND:
-                       v3_scale(&origin,&origin,0.25);
+                       if(!origin)
+                               v3_scale(&orig,&orig,0.25);
                        set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
-                       ret=diamond_init(a,b,c,lc,atom,&origin);
+                       ret=diamond_init(a,b,c,lc,atom,&orig);
                        break;
                default:
                        printf("unknown lattice type (%02x)\n",type);
@@ -1252,6 +1261,9 @@ int moldyn_integrate(t_moldyn *moldyn) {
 
        /* calculate initial forces */
        potential_force_calc(moldyn);
+#ifdef DEBUG
+return 0;
+#endif
 
        /* some stupid checks before we actually start calculating bullshit */
        if(moldyn->cutoff>0.5*moldyn->dim.x)