#include"general.h" #include"poly.h" #include #include"vertex.h" #include"bond.h" #include #include"energy.h" ts_bool poly_assign_filament_xi(ts_vesicle *vesicle, ts_tape *tape){ ts_uint i; for(i=0;ifilament_list->n;i++){ vesicle->filament_list->poly[i]->k = tape->xi; } return TS_SUCCESS; } ts_bool poly_assign_spring_const(ts_vesicle *vesicle){ ts_uint i; for(i=0;ipoly_list->n;i++){ vesicle->poly_list->poly[i]->k = vesicle->spring_constant; } return TS_SUCCESS; } ts_poly *init_poly(ts_uint n, ts_vertex *grafted_vtx){ ts_poly *poly=(ts_poly *)calloc(1,sizeof(ts_poly)); poly->vlist = init_vertex_list(n); poly->blist = init_bond_list(); if (grafted_vtx!=NULL){ poly->grafted_vtx = grafted_vtx; grafted_vtx->grafted_poly = poly; } ts_uint i; for(i=0;iblist, poly->vlist->vtx[i], poly->vlist->vtx[i+1]); vtx_add_neighbour(poly->vlist->vtx[i+1], poly->vlist->vtx[i]); } for(i=0;iblist->n;i++){ poly->blist->bond[i]->bond_length=sqrt(vtx_distance_sq(poly->blist->bond[i]->vtx1,poly->blist->bond[i]->vtx2)); bond_energy(poly->blist->bond[i],poly); } return poly; } ts_poly_list *init_poly_list(ts_uint n_poly, ts_uint n_mono, ts_vertex_list *vlist, ts_vesicle *vesicle){ ts_poly_list *poly_list=(ts_poly_list *)calloc(1,sizeof(ts_poly_list)); poly_list->poly = (ts_poly **)calloc(n_poly,sizeof(ts_poly *)); ts_uint i=0,j=0; //idx; ts_uint gvtxi; ts_double xnorm,ynorm,znorm,normlength; ts_double dphi,dh; // Grafting polymers: if (vlist!=NULL){ if (n_poly > vlist->n){fatal("Number of polymers larger then numbero f vertices on a vesicle.",310);} while(in; if (vlist->vtx[gvtxi]->grafted_poly == NULL){ poly_list->poly[i] = init_poly(n_mono, vlist->vtx[gvtxi]); i++; } } } else { for(i=0;ipoly[i] = init_poly(n_mono, NULL); } } poly_list->n = n_poly; if (vlist!=NULL){ /* Make straight grafted poylmers normal to membrane (polymer brush). Dist. between poly vertices put to 1*/ for (i=0;in;i++){ xnorm=0.0; ynorm=0.0; znorm=0.0; for (j=0;jpoly[i]->grafted_vtx->tristar_no;j++){ xnorm-=poly_list->poly[i]->grafted_vtx->tristar[j]->xnorm; ynorm-=poly_list->poly[i]->grafted_vtx->tristar[j]->ynorm; znorm-=poly_list->poly[i]->grafted_vtx->tristar[j]->znorm; } normlength=sqrt(xnorm*xnorm+ynorm*ynorm+znorm*znorm); xnorm=xnorm/normlength; ynorm=ynorm/normlength; znorm=znorm/normlength; for (j=0;jpoly[i]->vlist->n;j++){ poly_list->poly[i]->vlist->vtx[j]->x = poly_list->poly[i]->grafted_vtx->x + xnorm*(ts_double)(j+1); poly_list->poly[i]->vlist->vtx[j]->y = poly_list->poly[i]->grafted_vtx->y + ynorm*(ts_double)(j+1); poly_list->poly[i]->vlist->vtx[j]->z = poly_list->poly[i]->grafted_vtx->z + znorm*(ts_double)(j+1); } } } else { /* Make filaments inside the vesicle. Helix with radius... Dist. between poly vertices put to 1*/ ts_double a,R,H,tantheta,h,r,phi,A0=1.2; a = A0*(ts_double)vesicle->nshell; R = A0*((ts_double)vesicle->nshell)/(2.0*sin(M_PI/5.0)); H = sqrt(a*a - R*R); tantheta = sqrt(R*R - a*a/4.0)/H; h = -H + sqrt(vesicle->clist->dmin_interspecies)*1.5; r = (H-fabs(h))*tantheta - sqrt(vesicle->clist->dmin_interspecies)*1.5; dphi = 2.0*asin(1.0/2.0/r)*1.001; dh = dphi/2.0/M_PI*1.001; phi=0.0; for(i=0;in;i++){ for (j=0;jpoly[i]->vlist->n;j++){ h = h + dh; r = (H-fabs(h))*tantheta - sqrt(vesicle->clist->dmin_interspecies)*1.5; dphi = 2.0*asin(1.0/2.0/r)*1.001; dh = dphi/2.0/M_PI*1.001; phi+=dphi; //ji = j + i*poly_list->poly[i]->vlist->n; poly_list->poly[i]->vlist->vtx[j]->x = r*cos(phi); poly_list->poly[i]->vlist->vtx[j]->y = r*sin(phi); poly_list->poly[i]->vlist->vtx[j]->z = h;// ji*dh - (dh*poly_list->n*poly_list->poly[i]->vlist->n/2.0); } } } //index correction for polymeres. Important, since each vtx has to have unique id /* idx=vlist->n; for(i=0;ipoly[i]->vlist->vtx[j]->idx=idx; } } */ return poly_list; } ts_bool poly_free(ts_poly *poly){ if (poly->grafted_vtx!=NULL){ poly->grafted_vtx->grafted_poly=NULL; } vtx_list_free(poly->vlist); bond_list_free(poly->blist); free(poly); return TS_SUCCESS; } ts_bool poly_list_free(ts_poly_list *poly_list){ ts_uint i; for(i=0;in;i++){ poly_free(poly_list->poly[i]); } free(poly_list->poly); free(poly_list); return TS_SUCCESS; }