return 0;
}
-/* albe 1 body part */
-int albe_mult_1bp(t_moldyn *moldyn,t_atom *ai) {
-
- int brand;
- t_albe_mult_params *params;
- t_albe_exchange *exchange;
-
- brand=ai->brand;
- params=moldyn->pot_params;
- exchange=&(params->exchange);
-
- /*
- * simple: point constant parameters only depending on atom i to
- * their right values
- */
-
- exchange->gamma_i=&(params->gamma[brand]);
- exchange->c_i=&(params->c[brand]);
- exchange->d_i=&(params->d[brand]);
- exchange->h_i=&(params->h[brand]);
-
- exchange->ci2=params->c[brand]*params->c[brand];
- exchange->di2=params->d[brand]*params->d[brand];
- exchange->ci2di2=exchange->ci2/exchange->di2;
-
- return 0;
-}
-
/* albe 3 body potential function (first ij loop) */
int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
*/
brand=ai->brand;
-
- if(brand==aj->brand)
+ if(brand==aj->brand) {
S2=params->S2[brand];
- else
+ }
+ else {
S2=params->S2mixed;
+ }
/* dist_ij, d_ij2 */
v3_sub(&dist_ij,&(aj->r),&(ai->r));
moldyn->run3bp=0;
return 0;
}
+//if(ai==&(moldyn->atom[5832]))
+// printf(" %d: %d (%f)\n",ai->tag,aj->tag,moldyn->time);
/* d_ij */
d_ij=sqrt(d_ij2);
/* 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;
R=params->R[brand];
S=params->S[brand];
S2=params->S2[brand];
+ /* albe needs i,k depending c,d,h and gamma values */
+ exchange->gamma_i=&(params->gamma[brand]);
+ exchange->c_i=&(params->c[brand]);
+ exchange->d_i=&(params->d[brand]);
+ exchange->h_i=&(params->h[brand]);
}
else {
R=params->Rmixed;
S=params->Smixed;
S2=params->S2mixed;
+ /* albe needs i,k depending c,d,h and gamma values */
+ exchange->gamma_i=&(params->gamma_m);
+ exchange->c_i=&(params->c_mixed);
+ exchange->d_i=&(params->d_mixed);
+ exchange->h_i=&(params->h_mixed);
}
+ exchange->ci2=*(exchange->c_i)**(exchange->c_i);
+ exchange->di2=*(exchange->d_i)**(exchange->d_i);
+ exchange->ci2di2=exchange->ci2/exchange->di2;
/* dist_ik, d_ik2 */
v3_sub(&dist_ik,&(ak->r),&(ai->r));
cos_theta=v3_scalar_product(&dist_ij,&dist_ik)/(d_ij*d_ik);
/* g_ijk */
- h_cos=*(exchange->h_i)-cos_theta;
+ h_cos=*(exchange->h_i)+cos_theta; // + in albe formalism
d2_h_cos2=exchange->di2+(h_cos*h_cos);
frac=exchange->ci2/d2_h_cos2;
g=*(exchange->gamma_i)*(1.0+exchange->ci2di2-frac);
- dg=-2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2;
+ dg=2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2; // + in albe f..
/* zeta sum += f_c_ik * g_ijk */
if(d_ik<=R) {
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*df_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[5832]))|(aj==&(moldyn->atom[5832]))) {
printf("force 3bp (j2): [%d %d sum]\n",ai->tag,aj->tag);
printf("adding %f %f %f\n",force.x,force.y,force.z);
if(ai==&(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),
f_c,b,f_a,f_r);
+ printf(" %f %f %f\n",exchange->zeta_ij,.0,.0);
}
+}
#endif
/* virial */
- if(aj<ai)
- virial_calc(ai,&force,&(exchange->dist_ij));
+ 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;
/* cos_theta derivatives wrt i,j,k */
dijdik_inv=1.0/(d_ij*d_ik);
- v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+ v3_scale(&dcosdrj,&dist_ik,dijdik_inv); // j
v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
v3_add(&dcosdrj,&dcosdrj,&tmp);
- v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+ v3_scale(&dcosdrk,&dist_ij,dijdik_inv); // k
v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
v3_add(&dcosdrk,&dcosdrk,&tmp);
- v3_add(&dcosdri,&dcosdrj,&dcosdrk);
+ v3_add(&dcosdri,&dcosdrj,&dcosdrk); // i
v3_scale(&dcosdri,&dcosdri,-1.0);
/* f_c_ik * dg, df_c_ik * g */
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[5832])) {
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);
}
+}
#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[5832])) {
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);
}
+}
#endif
/* virial */
- //v3_scale(&force,&force,-1.0);
- if(aj<ai)
- virial_calc(ai,&force,&dist_ij);
+ v3_scale(&force,&force,-1.0);
+ virial_calc(ai,&force,&dist_ij);
/* derivative wrt k */
v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
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[5832])) {
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);
}
+}
#endif
/* virial */
- //v3_scale(&force,&force,-1.0);
- if(aj<ai)
- virial_calc(ai,&force,&dist_ik);
+ v3_scale(&force,&force,-1.0);
+ virial_calc(ai,&force,&dist_ik);
/* increase k counter */
exchange->kcount++;