From: hackbard <hackbard>
Date: Thu, 27 Apr 2006 15:51:06 +0000 (+0000)
Subject: muss zum c3a ...
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=877139ec35cf357c96fdb314f690fd6075554c47;p=physik%2Fposic.git

muss zum c3a ...
---

diff --git a/moldyn.c b/moldyn.c
index dbb3e6c..1772067 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -511,19 +511,23 @@ int moldyn_integrate(t_moldyn *moldyn) {
 		return -1;
 	}
 
-	/* create the verlet list */
-	verlet_list_update(moldyn);
+	/* create the neighbour list */
+	//verlet_list_update(moldyn);
+	link_cell_update(moldyn);
 
 	/* calculate initial forces */
 	moldyn->force(moldyn);
 
 	for(i=0;i<moldyn->time_steps;i++) {
-		/* check for velet list update */
+		/* show runs */
 		printf(".");
-		if(moldyn->dr_max1+moldyn->dr_max2>rlc) {
-			printf("\n");
-			verlet_list_update(moldyn);
-		}
+
+		/* neighbour list update */
+		link_cell_update(moldyn);
+		//if(moldyn->dr_max1+moldyn->dr_max2>rlc) {
+		//	printf("\n");
+		//	verlet_list_update(moldyn);
+		//}
 
 		/* integration step */
 		moldyn->integrate(moldyn);
@@ -597,13 +601,13 @@ int velocity_verlet(t_moldyn *moldyn) {
 		v3_add(&(atom[i].dr),&(atom[i].dr),&delta);
 		v3_per_bound(&(atom[i].r),&(moldyn->dim));
 
-		/* set maximum dr (possible list update) */
-		dr=v3_norm(&(atom[i].dr));
-		if(dr>moldyn->dr_max1) {
-			moldyn->dr_max2=moldyn->dr_max1;
-			moldyn->dr_max1=dr;
-		}
-		else if(dr>moldyn->dr_max2) moldyn->dr_max2=dr;
+		/* set maximum dr (possible list update) [obsolete] */
+		//dr=v3_norm(&(atom[i].dr));
+		//if(dr>moldyn->dr_max1) {
+		//	moldyn->dr_max2=moldyn->dr_max1;
+		//	moldyn->dr_max1=dr;
+		//}
+		//else if(dr>moldyn->dr_max2) moldyn->dr_max2=dr;
 
 		/* velocities */
 		v3_scale(&delta,&(atom[i].f),0.5*tau/atom[i].mass);
@@ -701,15 +705,19 @@ double potential_lennard_jones(t_moldyn *moldyn) {
 
 	t_lj_params *params;
 	t_atom *atom,*btom;
+	t_linkcell *lc;
 	int i;
 	int count;
 	t_3dvec distance;
 	double d,help;
 	double u;
 	double eps,sig6,sig12;
+	int i,j,k;
+	int ni,nj,nk;
 
 	params=moldyn->pot_params;
 	atom=moldyn->atom;
+	lc=&(moldyn->lc);
 	count=moldyn->count;
 	eps=params->epsilon4;
 	sig6=params->sigma6;
@@ -717,8 +725,15 @@ double potential_lennard_jones(t_moldyn *moldyn) {
 
 	u=0.0;
 	for(i=0;i<count;i++) {
-		list_reset(&(atom[i].verlet));
-		if(atom[i].verlet.current==NULL) continue;
+		/* verlet list [obsolete] */
+		//list_reset(&(atom[i].verlet));
+		//if(atom[i].verlet.current==NULL) continue;
+
+		/* determine cell */
+		ni=atom[i].r.x/lc->x;
+		nj=atom[i].r.y/lc->y;
+		nk=atom[i].r.z/lc->z;
+
 		while(1) {
 			btom=atom[i].verlet.current->data;
 			v3_sub(&distance,&(atom[i].r),&(btom->r));