X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Flennard_jones.c;h=2424b9851acf651eee69e7efa840b269c68086c4;hb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;hp=4ff1b4371eb95dc496a66257c993f88786f25724;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/potentials/lennard_jones.c b/potentials/lennard_jones.c
index 4ff1b43..2424b98 100644
--- a/potentials/lennard_jones.c
+++ b/potentials/lennard_jones.c
@@ -19,6 +19,62 @@
 #include "../math/math.h"
 #include "lennard_jones.h"
 
+int lennard_jones_set_params(t_moldyn *moldyn,int element) {
+
+	t_lj_params *p;
+	t_atom a,b;
+
+	// set cutoff before parameters (actually only necessary for some pots)
+	if(moldyn->cutoff==0.0) {
+		printf("[lennard jones] WARNING: no cutoff!\n");
+		return -1;
+	}
+
+	/* atoms for correction term */
+	a.r.x=0.0; a.r.y=0.0; a.r.z=0.0;
+	b.r.x=0.0; b.r.y=0.0; b.r.z=moldyn->cutoff;
+
+	/* alloc mem for potential parameters */
+	moldyn->pot_params=malloc(sizeof(t_lj_params));
+	if(moldyn->pot_params==NULL) {
+		perror("[lennard jones] pot params alloc");
+		return -1;
+	}
+
+	/* these are now lennard jones parameters */
+	p=moldyn->pot_params;
+
+	switch(element) {
+		case SI:
+			/* type: silicon */
+			p->sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
+			p->sigma6+=p->sigma6;
+			p->sigma12=p->sigma6*p->sigma6;
+			p->epsilon4=4.0*LJ_EPSILON_SI;
+			p->uc=0.0; // calc it now!
+			lennard_jones(moldyn,&a,&b,0);
+			p->uc=moldyn->energy;
+			moldyn->energy=0.0;
+			break;
+		case C:
+			/* type: carbon */
+			p->sigma6=LJ_SIGMA_C*LJ_SIGMA_C*LJ_SIGMA_C;
+			p->sigma6+=p->sigma6;
+			p->sigma12=p->sigma6*p->sigma6;
+			p->epsilon4=4.0*LJ_EPSILON_C;
+			p->uc=0.0; // calc it now!
+			lennard_jones(moldyn,&a,&b,0);
+			p->uc=moldyn->energy;
+			moldyn->energy=0.0;
+			break;
+		default:
+			printf("[lennard jones] WARNING: element\n");
+			return -1;
+	}
+
+	return 0;
+}
+
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 	t_lj_params *params;
@@ -63,3 +119,17 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	return 0;
 }
 
+int lennard_jones_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
+
+	 t_3dvec dist;
+	 double d;
+
+	v3_sub(&dist,&(aj->r),&(ai->r));
+	if(bc) check_per_bound(moldyn,&dist);
+	d=v3_absolute_square(&dist);
+
+	if(d>moldyn->cutoff_square)
+		return FALSE;
+
+	return TRUE;
+}