+ t_tersoff_mult_params *p;
+
+ // set cutoff before parameters (actually only necessary for some pots)
+ if(moldyn->cutoff==0.0) {
+ printf("[tersoff] WARNING: no cutoff!\n");
+ return -1;
+ }
+
+ /* alloc mem for potential parameters */
+ moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
+ if(moldyn->pot_params==NULL) {
+ perror("[tersoff] pot params alloc");
+ return -1;
+ }
+
+ /* these are now tersoff parameters */
+ p=moldyn->pot_params;
+
+ // only 1 combination by now :p
+ switch(element1) {
+ case SI:
+ /* type: silicon */
+ p->S[0]=TM_S_SI;
+ p->R[0]=TM_R_SI;
+ p->A[0]=TM_A_SI;
+ p->B[0]=TM_B_SI;
+ p->lambda[0]=TM_LAMBDA_SI;
+ p->mu[0]=TM_MU_SI;
+ p->beta[0]=TM_BETA_SI;
+ p->n[0]=TM_N_SI;
+ p->c[0]=TM_C_SI;
+ p->d[0]=TM_D_SI;
+ p->h[0]=TM_H_SI;
+ switch(element2) {
+ case C:
+ p->chi=TM_CHI_SIC;
+ break;
+ default:
+ printf("[tersoff] WARNING: element2\n");
+ return -1;
+ }
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ switch(element2) {
+ case C:
+ /* type carbon */
+ p->S[1]=TM_S_C;
+ p->R[1]=TM_R_C;
+ p->A[1]=TM_A_C;
+ p->B[1]=TM_B_C;
+ p->lambda[1]=TM_LAMBDA_C;
+ p->mu[1]=TM_MU_C;
+ p->beta[1]=TM_BETA_C;
+ p->n[1]=TM_N_C;
+ p->c[1]=TM_C_C;
+ p->d[1]=TM_D_C;
+ p->h[1]=TM_H_C;
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ printf("[tersoff] parameter completion\n");