X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.c;h=ddfb3c6c707de47598d4f428f51167158cb7ff1f;hp=d157bae1f744935d33736cf835aefc07294aa51a;hb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;hpb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b

diff --git a/potentials/albe.c b/potentials/albe.c
index d157bae..ddfb3c6 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -20,14 +20,78 @@
 #include "albe.h"
 
 /* create mixed terms from parameters and set them */
-int albe_mult_complete_params(t_albe_mult_params *p) {
+int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 
-	printf("[moldyn] albe parameter completion\n");
+	t_albe_mult_params *p;
+
+	/* alloc mem for potential parameters */
+	moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
+	if(moldyn->pot_params==NULL) {
+		perror("[albe] pot params alloc");
+		return -1;
+	}
+
+	/* these are now albe parameters */
+	p=moldyn->pot_params;
+
+	// only 1 combination by now :p
+	switch(element1) {
+		case SI:
+			/* type: silicon */
+			p->S[0]=ALBE_S_SI;
+			p->R[0]=ALBE_R_SI;
+			p->A[0]=ALBE_A_SI;
+			p->B[0]=ALBE_B_SI;
+			p->r0[0]=ALBE_R0_SI;
+			p->lambda[0]=ALBE_LAMBDA_SI;
+			p->mu[0]=ALBE_MU_SI;
+			p->gamma[0]=ALBE_GAMMA_SI;
+			p->c[0]=ALBE_C_SI;
+			p->d[0]=ALBE_D_SI;
+			p->h[0]=ALBE_H_SI;
+			switch(element2) {
+				case C:
+					/* type: carbon */
+					p->S[1]=ALBE_S_C;
+					p->R[1]=ALBE_R_C;
+					p->A[1]=ALBE_A_C;
+					p->B[1]=ALBE_B_C;
+					p->r0[1]=ALBE_R0_C;
+					p->lambda[1]=ALBE_LAMBDA_C;
+					p->mu[1]=ALBE_MU_C;
+					p->gamma[1]=ALBE_GAMMA_C;
+					p->c[1]=ALBE_C_C;
+					p->d[1]=ALBE_D_C;
+					p->h[1]=ALBE_H_C;
+					/* mixed type: silicon carbide */
+					p->Smixed=ALBE_S_SIC;
+					p->Rmixed=ALBE_R_SIC;
+					p->Amixed=ALBE_A_SIC;
+					p->Bmixed=ALBE_B_SIC;
+					p->r0_mixed=ALBE_R0_SIC;
+					p->lambda_m=ALBE_LAMBDA_SIC;
+					p->mu_m=ALBE_MU_SIC;
+					p->gamma_m=ALBE_GAMMA_SIC;
+					p->c_mixed=ALBE_C_SIC;
+					p->d_mixed=ALBE_D_SIC;
+					p->h_mixed=ALBE_H_SIC;
+					break;
+				default:
+					printf("[albe] WARNING: element2\n");
+					return -1;
+			}
+			break;
+		default:
+			printf("[albe] WARNING: element1\n");
+			return -1;
+	}
+
+	printf("[albe] parameter completion\n");
 	p->S2[0]=p->S[0]*p->S[0];
 	p->S2[1]=p->S[1]*p->S[1];
 	p->S2mixed=p->Smixed*p->Smixed;
 
-	printf("[moldyn] albe mult parameter info:\n");
+	printf("[albe] mult parameter info:\n");
 	printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
 	printf("  R (A)  | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
 	printf("  A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);
@@ -450,3 +514,29 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	return 0;
 
 }
+
+int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc) {
+
+	t_albe_mult_params *params;
+	t_3dvec dist;
+	double d;
+	u8 brand;
+
+	v3_sub(&dist,&(jtom->r),&(itom->r));
+	if(bc) check_per_bound(moldyn,&dist);
+	d=v3_absolute_square(&dist);
+
+	params=moldyn->pot_params;
+	brand=itom->brand;
+
+	if(brand==jtom->brand) {
+		if(d<=params->S2[brand])
+			return TRUE;
+	}
+	else {
+		if(d<=params->S2mixed)
+			return TRUE;
+	}
+
+	return FALSE;
+}