#include "../math/math.h"
#include "harmonic_oscillator.h"
+int harmonic_oscillator_set_params(t_moldyn *moldyn,int element) {
+
+ t_ho_params *p;
+
+ // set cutoff before parameters (actually only necessary for some pots)
+ if(moldyn->cutoff==0.0) {
+ printf("[harmonic oscillator] WARNING: no cutoff!\n");
+ return -1;
+ }
+
+ /* alloc mem for potential parameters */
+ moldyn->pot_params=malloc(sizeof(t_ho_params));
+ if(moldyn->pot_params==NULL) {
+ perror("[harmonic oscillator] pot params alloc");
+ return -1;
+ }
+
+ /* these are now ho parameters */
+ p=moldyn->pot_params;
+
+ switch(element) {
+ case SI:
+ /* type: silicon */
+ p->spring_constant=HO_SC_SI;
+ p->equilibrium_distance=HO_ED_SI;
+ break;
+ case C:
+ /* type: carbon */
+ p->spring_constant=HO_SC_C;
+ p->equilibrium_distance=HO_ED_C;
+ break;
+ default:
+ printf("[harmonic oscillator] WARNING: element\n");
+ return -1;
+ }
+
+ return 0;
+}
+
int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
t_ho_params *params;
return 0;
}
+int harmonic_oscillator_check_2b_bond(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,u8 bc) {
+
+ t_3dvec distance;
+ double d;
+
+ v3_sub(&distance,&(aj->r),&(ai->r));
+ if(bc) check_per_bound(moldyn,&distance);
+ d=v3_norm(&distance);
+
+ if(d>moldyn->cutoff)
+ return FALSE;
+
+ return TRUE;
+}
+