/* albe 3 body potential function (first k loop) */
int albe_mult_3bp_k1(t_moldyn *moldyn,
- t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
t_albe_mult_params *params;
t_albe_exchange *exchange;
exchange->zeta_ij+=f_c_ik*g;
}
-#ifdef DEBUG
- if((ai==&(moldyn->atom[0]))|
- (aj==&(moldyn->atom[864]))|
- (ak==&(moldyn->atom[1003]))) {
- printf(" -> %f %f %f\n",exchange->ci2di2,frac,h_cos);
- }
-#endif
-
/* store even more data for second k loop */
exchange->g[kcount]=g;
exchange->dg[kcount]=dg;
double d_ij,r0;
unsigned char brand;
double S,R,s_r,arg;
+ double energy;
params=moldyn->pot_params;
exchange=&(params->exchange);
}
/* force contribution */
- scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*f_a));
+ scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a));
v3_scale(&force,&(exchange->dist_ij),scale);
v3_add(&(ai->f),&(ai->f),&force);
v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
#ifdef DEBUG
- if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+ if((ai==&(moldyn->atom[DATOM]))|(aj==&(moldyn->atom[DATOM]))) {
printf("force 3bp (j2): [%d %d sum]\n",ai->tag,aj->tag);
- printf("adding %f %f %f\n",force.x,force.y,force.z);
+ printf(" adding %f %f %f\n",force.x,force.y,force.z);
if(ai==&(moldyn->atom[0]))
- printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+ printf(" total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
if(aj==&(moldyn->atom[0]))
- printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
- printf("energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
+ printf(" total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+ printf(" energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
f_c,b,f_a,f_r);
- printf(" %f %f %f\n",exchange->zeta_ij,.0,.0);
+ printf(" %f %f %f\n",exchange->zeta_ij,.0,.0);
}
+}
#endif
/* virial */
virial_calc(ai,&force,&(exchange->dist_ij));
- /* dzeta prefactor = - 0.5 f_c f_a db */
- exchange->pre_dzeta=-0.5*f_a*f_c*db;
+ /* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
+ exchange->pre_dzeta=0.5*f_a*f_c*db;
/* energy contribution */
- moldyn->energy+=0.5*f_c*(f_r+b*f_a);
+ energy=0.5*f_c*(f_r-b*f_a);
+ moldyn->energy+=energy;
+ ai->e+=energy;
/* reset k counter for second k loop */
exchange->kcount=0;
/* albe 3 body potential function (second k loop) */
int albe_mult_3bp_k2(t_moldyn *moldyn,
- t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
t_albe_mult_params *params;
t_albe_exchange *exchange;
v3_add(&(ai->f),&(ai->f),&force);
#ifdef DEBUG
- if(ai==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+ if(ai==&(moldyn->atom[DATOM])) {
printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
- printf("adding %f %f %f\n",force.x,force.y,force.z);
- printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+ printf(" adding %f %f %f\n",force.x,force.y,force.z);
+ printf(" total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+ printf(" angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+ printf(" d ij ik = %f %f\n",d_ij,d_ik);
}
+}
#endif
/* virial */
v3_add(&(aj->f),&(aj->f),&force);
#ifdef DEBUG
- if(aj==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+ if(aj==&(moldyn->atom[DATOM])) {
printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
- printf("adding %f %f %f\n",force.x,force.y,force.z);
- printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+ printf(" adding %f %f %f\n",force.x,force.y,force.z);
+ printf(" total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+ printf(" angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+ printf(" d ij ik = %f %f\n",d_ij,d_ik);
}
+}
#endif
/* virial */
v3_add(&(ak->f),&(ak->f),&force);
#ifdef DEBUG
- if(ak==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+ if(ak==&(moldyn->atom[DATOM])) {
printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
- printf("adding %f %f %f\n",force.x,force.y,force.z);
- printf("total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
+ printf(" adding %f %f %f\n",force.x,force.y,force.z);
+ printf(" total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
+ printf(" angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+ printf(" d ij ik = %f %f\n",d_ij,d_ik);
}
+}
#endif
/* virial */