Merge branch 'leadoff'

[physik/posic.git] / visual_atoms.c

diff --git a/visual_atoms.c b/visual_atoms.c
index 9baa487..68901ec 100644 (file)
--- a/visual_atoms.c
+++ b/visual_atoms.c
@@ -16,38 +16,71 @@
 
 #include "moldyn.h"
 
+/* pse */
+#define PSE_NAME
+#define PSE_COL
+#include "pse.h"
+#undef PSE_NAME
+#undef PSE_COL
+
+typedef struct s_data {
+       int ca;
+       double radius;
+       double lc;
+       int ma;
+       double ox,oy,oz;
+} t_data;
+
 int usage(char *prog) {
 
        printf("\nusage:\n");
-       printf("  %s <file> <centre atom> <radius> [marked atom]\n\n",prog);
+       printf("  %s <file> <centre atom> <radius> <lc> [marked atom]\n\n",
+              prog);
 
        return -1;
 }
 
+int process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,void *ptr,u8 bc) {
+
+       t_3dvec dist;
+       double d;
+       t_data *data;
+
+       data=ptr;
+
+       v3_sub(&dist,&(itom->r),&(jtom->r));
+       if(bc) check_per_bound(moldyn,&dist);
+       d=v3_norm(&dist);
+
+       if(d<=data->radius) {
+               printf("%s %f %f %f %s %f\n",
+                      pse_name[jtom->element],
+                      jtom->r.x+data->ox,jtom->r.y+data->oy,jtom->r.z+data->oz,
+                      (jtom->tag==data->ma)?"Red":pse_col[jtom->element],
+                      jtom->ekin);
+       }
+
+       return 0;
+}
+
 int main(int argc,char **argv) {
 
        t_moldyn moldyn;
-       t_atom *itom,*jtom;
-       int j;
+       t_data data;
        int ret;
-       t_list n[27];
-       t_list *this;
-       t_linkcell *lc;
-       t_3dvec dist;
-       double d,radius;
-       int ma,ca;
+       t_atom *atom;
 
        if(argc<4) {
                usage(argv[0]);
                return -1;
        }
-
-       ca=atoi(argv[2]);
-       radius=atof(argv[3]);
-
-       ma=-1;
-       if(argc==5)
-               ma=atoi(argv[4]);
+       
+       data.ca=atoi(argv[2]);
+       data.radius=atof(argv[3]);
+       data.lc=atof(argv[4]);
+       data.ma=-1;
+       if(argc==6)
+               data.ma=atoi(argv[5]);
 
        memset(&moldyn,0,sizeof(t_moldyn));
 
@@ -59,55 +92,52 @@ int main(int argc,char **argv) {
        }
 
        /* link cell init */
-       moldyn.cutoff=radius;
+       moldyn.cutoff=data.radius;
        link_cell_init(&moldyn,VERBOSE);
-       lc=&(moldyn.lc);
 
-       /* serach atoms */
-       itom=&(moldyn.atom[ca]);
-       link_cell_neighbour_index(&moldyn,
-                                 (itom->r.x+moldyn.dim.x/2)/lc->x,
-                                 (itom->r.y+moldyn.dim.y/2)/lc->y,
-                                 (itom->r.z+moldyn.dim.z/2)/lc->z,
-                                 n);
+       atom=&(moldyn.atom[data.ca]);
 
-       
-       printf("%s %f %f %f %s %f\n",
-              pse_name[itom->element],itom->r.x,itom->r.y,itom->r.z,
-              "Green",itom->ekin);
-
-       for(j=0;j<27;j++) {
-               this=&(n[j]);
-               list_reset_f(this);
-
-               if(this->start==NULL)
-                       continue;
-
-               do {
-
-                       jtom=this->current->data;
-
-                       if(jtom==itom)
-                               continue;
-
-                       v3_sub(&dist,&(itom->r),&(jtom->r));
-                       check_per_bound(&moldyn,&dist);
-                       d=v3_norm(&dist);
+       /* prepare offset */
+       data.ox=0.0;
+       if(atom->r.x<0) {
+               while((atom->r.x+data.ox)<(-data.lc/2.0))
+                       data.ox+=data.lc;
+       }
+       else {
+               while((atom->r.x+data.ox)>(data.lc/2.0))
+                       data.ox-=data.lc;
+       }
 
-                       if(d<=radius) {
-                               printf("%s %f %f %f %s %f\n",
-                                      pse_name[jtom->element],
-                                      jtom->r.x,jtom->r.y,jtom->r.z,
-                                      (jtom->tag==ma)?"Red":pse_col[jtom->element],
-                                      jtom->ekin);
-                       }
+       data.oy=0.0;
+       if(atom->r.y<0) {
+               while((atom->r.y+data.oy)<(-data.lc/2.0))
+                       data.oy+=data.lc;
+       }
+       else {
+               while((atom->r.y+data.oy)>(data.lc/2.0))
+                       data.oy-=data.lc;
+       }
 
-               } while(list_next_f(this)!=L_NO_NEXT_ELEMENT);
+       data.oz=0.0;
+       if(atom->r.z<0) {
+               while((atom->r.z+data.oz)<(-data.lc/2.0))
+                       data.oz+=data.lc;
+       }
+       else {
+               while((atom->r.z+data.oz)>(data.lc/2.0))
+                       data.oz-=data.lc;
        }
 
-       link_cell_shutdown(&moldyn);
+       /* print the centered atom */
+       printf("%s %f %f %f %s %f\n",
+              pse_name[atom->element],atom->r.x+data.ox,atom->r.y+data.oy,
+               atom->r.z+data.oz,"Green",atom->ekin);
 
+       process_neighbours(&moldyn,&data,atom,process);
+       
+       link_cell_shutdown(&moldyn);
        moldyn_free_save_file(&moldyn);
 
        return 0;
 }
+