t_albe_mult_params *p;
+ // set cutoff before parameters (actually only necessary for some pots)
+ if(moldyn->cutoff==0.0) {
+ printf("[albe] WARNING: no cutoff!\n");
+ return -1;
+ }
+
/* alloc mem for potential parameters */
moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
if(moldyn->pot_params==NULL) {
p->S2[0]=p->S[0]*p->S[0];
p->S2[1]=p->S[1]*p->S[1];
p->S2mixed=p->Smixed*p->Smixed;
+ p->c2[0]=p->c[0]*p->c[0];
+ p->c2[1]=p->c[1]*p->c[1];
+ p->c2_mixed=p->c_mixed*p->c_mixed;
+ p->d2[0]=p->d[0]*p->d[0];
+ p->d2[1]=p->d[1]*p->d[1];
+ p->d2_mixed=p->d_mixed*p->d_mixed;
+ p->c2d2[0]=p->c2[0]/p->d2[0];
+ p->c2d2[1]=p->c2[1]/p->d2[1];
+ p->c2d2_m=p->c2_mixed/p->d2_mixed;
printf("[albe] mult parameter info:\n");
printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
exchange->zeta_ij+=f_c_ik*g;
}
+#ifdef DEBUG
+ if(ai==&(moldyn->atom[DATOM]))
+ printf("zeta_ij: %f %f %f %f\n",f_c_ik*g,f_c_ik,g,d_ik);
+#endif
+
/* store even more data for second k loop */
exchange->g[kcount]=g;
exchange->dg[kcount]=dg;
v3_add(&(aj->f),&(aj->f),&force);
/* virial */
- virial_calc(aj,&force,&(exchange->dist_ij));
+ virial_calc(ai,&force,&(exchange->dist_ij));
#ifdef DEBUG
-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);
- if(ai==&(moldyn->atom[0]))
+ if(ai==&(moldyn->atom[DATOM]))
printf(" total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
- if(aj==&(moldyn->atom[0]))
+ if(aj==&(moldyn->atom[DATOM]))
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
/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
v3_add(&(aj->f),&(aj->f),&force);
#ifdef DEBUG
-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(" angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
printf(" d ij ik = %f %f\n",d_ij,d_ik);
}
-}
#endif
+ /* virial */
+ virial_calc(ai,&force,&dist_ij);
+
/* force contribution to atom i */
v3_scale(&force,&force,-1.0);
v3_add(&(ai->f),&(ai->f),&force);
- /* virial */
- virial_calc(ai,&force,&dist_ij);
-
/* derivative wrt k */
v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
v3_scale(&tmp,&dcosdrk,fcdg);
v3_add(&(ak->f),&(ak->f),&force);
#ifdef DEBUG
-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(" angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
printf(" d ij ik = %f %f\n",d_ij,d_ik);
}
-}
#endif
+ /* virial */
+ virial_calc(ai,&force,&dist_ik);
+
/* force contribution to atom i */
v3_scale(&force,&force,-1.0);
v3_add(&(ai->f),&(ai->f),&force);
- /* virial */
- virial_calc(ai,&force,&dist_ik);
-
/* increase k counter */
exchange->kcount++;