Calculating Kc. Needs debugging.

Samo Penic

2014-04-23 f06f5f9ad1e42a10d6a9367513e66c0c06295de2

 src/initial_distribution.c

@@ -9,36 +9,105 @@
#include "triangle.h"
#include "initial_distribution.h"
#include "energy.h"
#include "poly.h"
#include "io.h"
#include "sh.h"
#include "shcomplex.h"

ts_vesicle *initial_distribution_dipyramid(ts_uint nshell, ts_uint ncmax1, ts_uint ncmax2, ts_uint ncmax3, ts_double stepsize){
    ts_fprintf(stderr,"Starting initial_distribution on vesicle with %u shells!...\n",nshell);
   ts_fprintf(stdout,"Starting initial_distribution on vesicle with %u shells!...\n",nshell);
   ts_bool retval;
    ts_uint no_vertices=5*nshell*nshell+2;


	
    ts_vesicle *vesicle=init_vesicle(no_vertices,ncmax1,ncmax2,ncmax3,stepsize);

//TODO: debugging only. Please remove ASAP!
   vesicle->bending_rigidity=25.0;

    vesicle->nshell=nshell;
    retval = vtx_set_global_values(vesicle);
    retval = pentagonal_dipyramid_vertex_distribution(vesicle->vlist);
    retval = init_vertex_neighbours(vesicle->vlist);
    vesicle->vlist = init_sort_neighbours(vesicle->blist,vesicle->vlist);
   ts_uint no_vertices=5*nshell*nshell+2;	
   ts_vesicle *vesicle=init_vesicle(no_vertices,ncmax1,ncmax2,ncmax3,stepsize);
   vesicle->nshell=nshell;
   //retval = vtx_set_global_values(vesicle);
   retval = pentagonal_dipyramid_vertex_distribution(vesicle->vlist);
   retval = init_vertex_neighbours(vesicle->vlist);
   vesicle->vlist = init_sort_neighbours(vesicle->blist,vesicle->vlist);
   // retval = init_vesicle_bonds(vesicle); // bonds are created in sort_neigh
    retval = init_triangles(vesicle);
    retval = init_triangle_neighbours(vesicle);
    retval = init_common_vertex_triangle_neighbours(vesicle);
    retval = init_normal_vectors(vesicle->tlist);
    retval = mean_curvature_and_energy(vesicle);
 ts_fprintf(stderr,"initial_distribution finished!\n");
   retval = init_triangles(vesicle);
   retval = init_triangle_neighbours(vesicle);
   retval = init_common_vertex_triangle_neighbours(vesicle);
   retval = init_normal_vectors(vesicle->tlist);
   retval = mean_curvature_and_energy(vesicle);
   ts_fprintf(stdout,"initial_distribution finished!\n");
   if(retval);
   return vesicle;
} 



ts_vesicle *create_vesicle_from_tape(ts_tape *tape){
   ts_vesicle *vesicle;
   ts_vertex *vtx;

   vesicle=initial_distribution_dipyramid(tape->nshell,tape->ncxmax,tape->ncymax,tape->nczmax,tape->stepsize);
   // Nucleus:
   vesicle->R_nucleus=tape->R_nucleus*tape->R_nucleus;

   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->spring_constant=tape->kspring;
   poly_assign_spring_const(vesicle);

   //Initialize filaments (polymers inside the vesicle):
   vesicle->filament_list=init_poly_list(tape->nfil,tape->nfono, NULL, vesicle);
   poly_assign_filament_xi(vesicle,tape);

   ts_uint i,j;
   for(i=0;i<vesicle->filament_list->n;i++){
      for(j=0;j<vesicle->filament_list->poly[i]->blist->n;j++){
         bond_vector(vesicle->filament_list->poly[i]->blist->bond[j]);
         vesicle->filament_list->poly[i]->blist->bond[j]->bond_length = sqrt(vtx_distance_sq(vesicle->filament_list->poly[i]->blist->bond[j]->vtx1,vesicle->filament_list->poly[i]->blist->bond[j]->vtx2));
      }
   }

   for(i=0;i<vesicle->filament_list->n;i++){
      for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
         vtx = vesicle->filament_list->poly[i]->vlist->vtx[j];
         if(vtx->bond_no == 2){
         vtx->energy = -(vtx->bond[0]->x*vtx->bond[1]->x + vtx->bond[0]->y*vtx->bond[1]->y + vtx->bond[0]->z*vtx->bond[1]->z)/vtx->bond[0]->bond_length/vtx->bond[1]->bond_length;
         }
      }
   }

   for(i=0;i<vesicle->filament_list->n;i++){
      vertex_list_assign_id(vesicle->filament_list->poly[i]->vlist,TS_ID_FILAMENT);
   }

//   vesicle->spring_constant=tape->kspring;
//   poly_assign_spring_const(vesicle);

	
   vesicle->nshell=tape->nshell;
   vesicle->dmax=tape->dmax*tape->dmax; /* dmax^2 in the vesicle dmax variable */
   vesicle->bending_rigidity=tape->xk0;
   vtx_set_global_values(vesicle); /* make xk0 default value for every vertex */ 
   ts_fprintf(stdout, "Tape setting: xk0=%e\n",tape->xk0);
   vesicle->stepsize=tape->stepsize;
   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->pressure= tape->pressure;
   vesicle->pswitch=tape->pswitch;
    if(tape->shc>0){
       vesicle->sphHarmonics=complex_sph_init(vesicle->vlist,tape->shc);
    }
    else {
        vesicle->sphHarmonics=NULL;
    }
    return vesicle;

}





ts_bool pentagonal_dipyramid_vertex_distribution(ts_vertex_list *vlist){
   /* Some often used relations */
   const ts_double s1= sin(2.0*M_PI/5.0);