fixed bond analyze, introduced more comfortable set potential function,

[physik/posic.git] / potentials / albe.c

diff --git a/potentials/albe.c b/potentials/albe.c
index d157bae..ddfb3c6 100644 (file)
--- 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;
+}