X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=visual_atoms.c;h=68901ec464f01d9a23ad8d71dfcb658a9eafd79a;hp=9baa487de4835464b45ea874c533f8a04224378b;hb=HEAD;hpb=a58211f24f237b51e708b9e8b9fd463a709754a6

diff --git a/visual_atoms.c b/visual_atoms.c
index 9baa487..68901ec 100644
--- 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;
 }
+