adding pair correlation function

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 258985e..ad4f900 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 */
@@ -1580,7 +1580,7 @@ return 0;
                }
 
                /* display progress */
-               if(!(moldyn->total_steps%10)) {
+               //if(!(moldyn->total_steps%10)) {
                        /* get current time */
                        gettimeofday(&t2,NULL);
 
@@ -1594,7 +1594,7 @@ return 0;
 
                        /* copy over time */
                        t1=t2;
-               }
+               //}
 
                /* increase absolute time */
                moldyn->time+=moldyn->tau;
@@ -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 */
@@ -2032,6 +2038,36 @@ int moldyn_bc_check(t_moldyn *moldyn) {
  * restore function
  */
 
+int moldyn_read_save_file(t_moldyn *moldyn,char *file) {
+
+       int fd;
+       int cnt,size;
+
+       fd=open(file,O_RDONLY);
+       if(fd<0) {
+               perror("[moldyn] load save file open");
+               return fd;
+       }
+
+       size=sizeof(t_moldyn);
+       cnt=read(fd,moldyn,size);
+       if(cnt!=size) {
+               perror("[moldyn] load save file read (moldyn)");
+               return cnt;
+       }
+
+       size=moldyn->count*sizeof(t_atom);
+       cnt=read(fd,moldyn->atom,size);
+       if(cnt!=size) {
+               perror("[moldyn] load save file read (atoms)");
+               return cnt;
+       }
+
+       // hooks
+
+       return 0;
+}
+
 int moldyn_load(t_moldyn *moldyn) {
 
        // later ...
@@ -2061,6 +2097,60 @@ int get_line(int fd,char *line,int max) {
        }
 }
 
+int pair_correlation_init(t_moldyn *moldyn,double dr) {
+
+       
+       return 0;
+}
+
+int calculate_pair_correlation(t_moldyn *moldyn,double dr) {
+
+       int slots;
+       int *stat;
+       int i;
+       t_linkcell *lc;
+       t_list neighbour[27];
+       t_atom *itom,*jtom;
+       t_list *this;
+
+       lc=&(moldyn->lc);
+
+       slots=(int)(moldyn->cutoff/dr);
+
+       stat=(int *)malloc(3*slots*sizeof(int));
+       if(stat==NULL) {
+               perror("[moldyn] pair correlation malloc");
+               return -1;
+       }
+
+       link_cell_init(moldyn,VERBOSE);
+       
+       for(i=0;i<lc->cells;i++) {
+               /* check for atoms */
+               itom=lc->subcell[i].current->data;
+               if(itom==NULL)
+                       continue;
+
+               /* pick first atom and do neighbour indexing */
+               link_cell_neighbour_index(moldyn,
+                                         (itom->r.x+moldyn->dim.x/2)/lc->x,
+                                         (itom->r.y+moldyn->dim.y/2)/lc->x,
+                                         (itom->r.z+moldyn->dim.z/2)/lc->x,
+                                         neighbour);
+
+               /* calculation of g(r) */
+               do {
+                       itom=lc->subcell[i].current->data;
+// GO ON HERE ...
+               } while(list_next_f(this)!=L_NO_NEXT_ELEMENT););
+
+       }
+
+       link_cell_shutdown(moldyn);
+
+       return 0;
+}
+
 int analyze_bonds(t_moldyn *moldyn) {