unstable but might run ...

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 6fa9df2..82ae543 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -574,6 +574,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        t_3dvec orig;
        void *ptr;
        t_atom *atom;
+       char name[16];
 
        new=a*b*c;
        count=moldyn->count;
@@ -608,18 +609,21 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                case CUBIC:
                        set_nn_dist(moldyn,lc);
                        ret=cubic_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"cubic");
                        break;
                case FCC:
                        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,&orig);
+                       strcpy(name,"fcc");
                        break;
                case DIAMOND:
                        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,&orig);
+                       strcpy(name,"diamond");
                        break;
                default:
                        printf("unknown lattice type (%02x)\n",type);
@@ -636,7 +640,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        }
 
        moldyn->count+=new;
-       printf("[moldyn] created lattice with %d atoms\n",new);
+       printf("[moldyn] created %s lattice with %d atoms\n",name,new);
 
        for(ret=0;ret<new;ret++) {
                atom[ret].element=element;
@@ -1635,7 +1639,6 @@ int moldyn_integrate(t_moldyn *moldyn) {
        atom=moldyn->atom;
 
        /* initialize linked cell method */
-printf(" hier soll es sein\n");
        link_cell_init(moldyn,VERBOSE);
 
        /* logging & visualization */
@@ -1704,7 +1707,11 @@ printf(" hier soll es sein\n");
                temperature_calc(moldyn);
                virial_sum(moldyn);
                pressure_calc(moldyn);
-               //thermodynamic_pressure_calc(moldyn);
+               /*
+               thermodynamic_pressure_calc(moldyn);
+               printf("\n\nDEBUG: numeric pressure calc: %f\n\n",
+                      moldyn->tp/BAR);
+               */
 
                /* calculate fluctuations + averages */
                average_and_fluctuation_calc(moldyn);
@@ -2415,11 +2422,6 @@ int process_2b_bonds(t_moldyn *moldyn,void *data,
        t_list *this;
 
        lc=&(moldyn->lc);
-
-       /* only init link cell if it doesn't exist! */
-       HIER WEITER
-       link_cell_init(moldyn,VERBOSE);
-
        itom=moldyn->atom;
        
        for(i=0;i<moldyn->count;i++) {