adapted all potential to new scheme + necessary mods to main code

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

diff --git a/potentials/harmonic_oscillator.c b/potentials/harmonic_oscillator.c
index b203453..611f518 100644 (file)
--- a/potentials/harmonic_oscillator.c
+++ b/potentials/harmonic_oscillator.c
@@ -19,6 +19,46 @@
 #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;
@@ -55,3 +95,19 @@ int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        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;
+}
+