Work in progress

Samo Penic

2021-04-19 51f7fd23ba4e56dc198273eb795c8d1730cf4dbe

 src/initial_distribution.c

@@ -33,6 +33,10 @@
   retval = mean_curvature_and_energy(vesicle);
   ts_fprintf(stdout,"initial_distribution finished!\n");
   if(retval);
//   ts_fprintf(stdout,"%e %e %e\n", vesicle->vlist->vtx[0]->x,vesicle->vlist->vtx[0]->y, vesicle->vlist->vtx[0]->z);
//   for(int i=0;i<vesicle->vlist->vtx[0]->neigh_no; i++){
//      ts_fprintf(stdout,"%e %e %e\n", vesicle->vlist->vtx[0]->neigh[i]->x,vesicle->vlist->vtx[0]->neigh[i]->y, vesicle->vlist->vtx[0]->neigh[i]->z);
//   }
   return vesicle;
} 

@@ -43,7 +47,10 @@

   vesicle=initial_distribution_dipyramid(tape->nshell,tape->ncxmax,tape->ncymax,tape->nczmax,tape->stepsize);
       vesicle->tape=tape;
   vesicle->clist->dmin_interspecies = tape->dmin_interspecies*tape->dmin_interspecies;
   vesicle->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist, vesicle);
   set_vesicle_values_from_tape(vesicle);
      initial_population_with_c0(vesicle,tape);
   return vesicle;
}

@@ -58,7 +65,7 @@
   vesicle->clist->dmin_interspecies = tape->dmin_interspecies*tape->dmin_interspecies;

   //Initialize grafted polymers (brush):
   vesicle->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist, vesicle);
   //vesicle->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist, vesicle);
   vesicle->spring_constant=tape->kspring;
   poly_assign_spring_const(vesicle);

@@ -100,7 +107,7 @@
   vesicle->clist->ncmax[0]=tape->ncxmax;
   vesicle->clist->ncmax[1]=tape->ncymax;
   vesicle->clist->ncmax[2]=tape->nczmax;
   vesicle->clist->max_occupancy=8; /* hard coded max occupancy? */
   vesicle->clist->max_occupancy=16; /* hard coded max occupancy? */

   vesicle->pressure= tape->pressure;
   vesicle->pswitch=tape->pswitch;
@@ -111,9 +118,16 @@
        vesicle->sphHarmonics=NULL;
    }

   int rndvtx;
   vesicle->tlist->a0=sqrt(3)/4*pow((vesicle->tape->dmax+1.0)/2.0,2);  
    return TS_SUCCESS;

}


ts_bool initial_population_with_c0(ts_vesicle *vesicle, ts_tape *tape){
   int rndvtx,i,j;
   if(tape->number_of_vertices_with_c0>0){
      ts_fprintf(stderr,"Setting values for spontaneous curvature as defined in tape\n");
//      ts_fprintf(stderr,"Setting values for spontaneous curvature as defined in tape\n");
      j=0;
      for(i=0;i<tape->number_of_vertices_with_c0;i++){
         rndvtx=rand() % vesicle->vlist->n;
@@ -129,17 +143,12 @@
      }
      mean_curvature_and_energy(vesicle);
      if(fabs(tape->w)>1e-16){ //if nonzero energy
         ts_fprintf(stderr,"Setting attraction between vertices with spontaneous curvature\n");
//         ts_fprintf(stderr,"Setting attraction between vertices with spontaneous curvature\n");
         sweep_attraction_bond_energy(vesicle);
      }
   }
    
    return TS_SUCCESS;

   return TS_SUCCESS;
}





ts_bool pentagonal_dipyramid_vertex_distribution(ts_vertex_list *vlist){