Kc calculation seems to work. Performance issues persists.

Samo Penic

2014-04-24 9f2ad693eae7abbd0b4f93db9a76caecf79a759a

 src/initial_distribution.c

@@ -11,6 +11,8 @@
#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(stdout,"Starting initial_distribution on vesicle with %u shells!...\n",nshell);
@@ -37,10 +39,47 @@

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);
   vesicle->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist);
   // 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 */
@@ -55,7 +94,12 @@

   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;

}