Adding ending energy to filaments. In progress. Continue in single_filament...

mihaf

2014-03-18 58230a2591414fb38b9ec8d3a76439b290cb0a6f

 src/vertexmove.c

@@ -254,3 +254,107 @@
    //END MONTE CARLOOOOOOO
    return TS_SUCCESS;
}




ts_bool single_filament_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
   ts_uint i;
   ts_bool retval; 
   ts_uint cellidx; 
//   ts_double delta_energy;
   ts_double costheta,sintheta,phi,r;
   ts_double dist[2];
   //This will hold all the information of vtx and its neighbours
   ts_vertex backupvtx;
   ts_bond backupbond[2];
   memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));

   //random move in a sphere with radius stepsize:
   r=vesicle->stepsize*rn[0];
   phi=rn[1]*2*M_PI;
   costheta=2*rn[2]-1;
   sintheta=sqrt(1-pow(costheta,2));
   vtx->x=vtx->x+r*sintheta*cos(phi);
   vtx->y=vtx->y+r*sintheta*sin(phi);
   vtx->z=vtx->z+r*costheta;


   //distance with neighbours check
   for(i=0;i<vtx->bond_no;i++){
      dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
      if(dist[i]<1.0 || dist[i]>vesicle->dmax) {
         vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
         return TS_FAIL;
      }
   }


   //self avoidance check with distant vertices
   cellidx=vertex_self_avoidance(vesicle, vtx);
   //check occupation number
   retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	
   if(retval==TS_FAIL){
      vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
        return TS_FAIL;
   } 

   //backup bonds
   for(i=0;i<vtx->bond_no;i++){
      memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
      vtx->bond[i]->bond_length=sqrt(dist[i]);
      bond_vector(vtx->bond[i]);
		
   }
	
   //if all the tests are successful, then energy for vtx and neighbours is calculated
//   delta_energy=0;
/*   for(i=0;i<vtx->neigh_no;i++){
//      memcpy((void *)&backupbond[i],(void *)vtx->bond[i],sizeof(ts_bond));
      xp = vtx->neigh[i]
      vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
      bond_energy(vtx->bond[i],poly);
      delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
   }

   if(vtx==poly->vlist->vtx[0]){
      delta_energy+=
         (pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
         pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
		
   }


   if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
        if(exp(-delta_energy)< drand48() )
#endif
#ifdef TS_DOUBLE_FLOAT
        if(expf(-delta_energy)< (ts_float)drand48())
#endif
#ifdef TS_DOUBLE_LONGDOUBLE
        if(expl(-delta_energy)< (ts_ldouble)drand48())
#endif
       {
   //not accepted, reverting changes
   vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
   for(i=0;i<vtx->bond_no;i++){
   vtx->bond[i]=memcpy((void *)vtx->bond[i],(void *)&backupbond[i],sizeof(ts_bond));
   }

    return TS_FAIL; 
   }
   }
	
*/	
//   oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
   if(vtx->cell!=vesicle->clist->cell[cellidx]){
      retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
//      if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
      if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);	
   }
//   if(oldcellidx);
    //END MONTE CARLOOOOOOO
    return TS_SUCCESS;
}