X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=search_bonds.c;h=82911090c2b42341d252d3e6582fb649c582a587;hp=d3c11990f273b25466ba2334871586fccd435ea4;hb=HEAD;hpb=4f7a62883e5e47be44856c9767c9255c1d68190d

diff --git a/search_bonds.c b/search_bonds.c
index d3c1199..8291109 100644
--- a/search_bonds.c
+++ b/search_bonds.c
@@ -17,6 +17,11 @@
 #include "moldyn.h"
 #include "potentials/albe.h"
 
+typedef struct s_data {
+	double pm,len;
+	u8 type;
+} t_data;
+
 int usage(char *prog) {
 
 	printf("\nusage:\n");
@@ -28,25 +33,63 @@ int usage(char *prog) {
 	return -1;
 }
 
+int process(t_moldyn *moldyn,t_atom *ai,t_atom *aj,void *ptr,u8 bc) {
+
+	t_3dvec dist;
+	double d;
+	t_data *data;
+
+	data=ptr;
+
+	if(aj<ai)
+		return 0;
+
+	switch(data->type) {
+		case 'a':
+			if(ai->brand!=0)
+				return 0;
+			if(aj->brand!=0)
+				return 0;
+				
+			break;
+		case 'b':
+			if(ai->brand!=1)
+				return 0;
+			if(aj->brand!=1)
+				return 0;
+			break;
+		default:
+			if(ai->brand==aj->brand)
+				return 0;
+			break;
+	}
+
+	v3_sub(&dist,&(ai->r),&(aj->r));
+	check_per_bound(moldyn,&dist);
+	d=v3_norm(&dist);
+
+	if((d<=data->len+data->pm)&(d>=data->len-data->pm))
+		printf(" # atoms %d/%d %d/%d - %f\n",
+		       ai->tag,ai->brand,
+		       aj->tag,aj->brand,d);
+
+	return 0;
+}
+
 int main(int argc,char **argv) {
 
 	t_moldyn moldyn;
-	t_atom *itom,*jtom;
-	int i,j;
 	int ret;
-	t_list n[27];
-	t_list *this;
-	t_linkcell *lc;
-	t_3dvec dist;
-	double d,bondlen,bondpm;
+	t_data data;
 
 	if(argc!=5) {
 		usage(argv[0]);
 		return -1;
 	}
 
-	bondlen=atof(argv[3]);
-	bondpm=atof(argv[4]);
+	data.type=argv[2][0];
+	data.len=atof(argv[3]);
+	data.pm=atof(argv[4]);
 
 	memset(&moldyn,0,sizeof(t_moldyn));
 
@@ -58,67 +101,12 @@ int main(int argc,char **argv) {
 	}
 
 	/* link cell init */
-	moldyn.cutoff=bondlen+bondpm;
+	moldyn.cutoff=data.len+data.pm;
 	link_cell_init(&moldyn,VERBOSE);
-	lc=&(moldyn.lc);
 
-	/* analyzing ... */
-	for(i=0;i<moldyn.count;i++) {
-		itom=&(moldyn.atom[i]);
-		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);
-		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;
-
-				switch(argv[2][0]) {
-					case 'a':
-						if(itom->brand!=0)
-							continue;
-						if(jtom->brand!=0)
-							continue;
-						break;
-					case 'b':
-						if(itom->brand!=1)
-							continue;
-						if(jtom->brand!=1)
-							continue;
-						break;
-					default:
-						if(itom->brand==jtom->brand)
-							continue;
-						break;
-				}
-
-				v3_sub(&dist,&(itom->r),&(jtom->r));
-				check_per_bound(&moldyn,&dist);
-				d=v3_norm(&dist);
-
-				if((d<=bondlen+bondpm)&(d>=bondlen-bondpm)) {
-
-					printf(" # atoms %d/%d %d/%d - %f\n",
-					       itom->tag,itom->brand,
-					       jtom->tag,jtom->brand,d);
-
-				}
-
-			} while(list_next_f(this)!=L_NO_NEXT_ELEMENT);
-		}
-	}
+	process_2b_bonds(&moldyn,&data,process);
 
+	/* analyzing ... */
 	link_cell_shutdown(&moldyn);
 
 	moldyn_free_save_file(&moldyn);