/* vim: set ts=4 sts=4 sw=4 noet : */ #include"general.h" #include"poly.h" #include #include"vertex.h" #include"bond.h" #include #include"energy.h" #include"cell.h" #include"frame.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); } vertex_list_assign_id(poly->vlist,TS_ID_FILAMENT); return poly; } ts_bool poly_initial_distribution(ts_poly_list *poly_list, ts_int i, ts_vesicle *vesicle){ /* Make straight grafted poylmers normal to membrane (polymer brush). Dist. between poly vertices put to 1*/ ts_double xnorm,ynorm,znorm,normlength; ts_int intpoly=vesicle->tape->internal_poly; ts_int cellidx; ts_double posX,posY,posZ,prevPosX,prevPosY,prevPosZ, phi,costheta,sintheta; ts_bool retval; ts_int j,k,l,m; 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); if(intpoly && i%2){ normlength=-normlength; } xnorm=xnorm/normlength; ynorm=ynorm/normlength; znorm=znorm/normlength; //prepare starting position for building the polymeres prevPosX=poly_list->poly[i]->grafted_vtx->x; prevPosY=poly_list->poly[i]->grafted_vtx->y; prevPosZ=poly_list->poly[i]->grafted_vtx->z; for (j=0;jpoly[i]->vlist->n;j++){ //if(j==0){ posX=prevPosX+xnorm*(vesicle->clist->dmin_interspecies); posY=prevPosY+ynorm*(vesicle->clist->dmin_interspecies); posZ=prevPosZ+znorm*(vesicle->clist->dmin_interspecies); //}else{ // posX=prevPosX+xnorm; // posY=prevPosY+ynorm; // posZ=prevPosZ+znorm; //} //trying to go towards normal k=0; while(1){ poly_list->poly[i]->vlist->vtx[j]->x = posX; poly_list->poly[i]->vlist->vtx[j]->y = posY; poly_list->poly[i]->vlist->vtx[j]->z = posZ; cellidx=vertex_self_avoidance(vesicle, poly_list->poly[i]->vlist->vtx[j]); retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,poly_list->poly[i]->vlist->vtx[j]); if(retval==TS_SUCCESS){ retval=cell_add_vertex(vesicle->clist->cell[cellidx],poly_list->poly[i]->vlist->vtx[j]); break; } else{ // printf("%d %d Cannot put the vertex here. Finding another position\n",i,j); //randomly change the direction. m=0; //we must move first vertex into the vesicle if the normal is in or out of the vesicle if the normal is out do{ costheta=2.0*drand48()-1.0; sintheta=sqrt(1-pow(costheta,2)); phi=drand48()*2.0*M_PI; if(j==0){ //for special cases, when we are on the edge of bipyramid the distance od dmin_interspecies is not enough posX=prevPosX+vesicle->dmax*sintheta*cos(phi); posY=prevPosY+vesicle->dmax*sintheta*sin(phi); posZ=prevPosZ+vesicle->dmax*costheta; } else { posX=prevPosX+vesicle->clist->dmin_interspecies*sintheta*cos(phi); posY=prevPosY+vesicle->clist->dmin_interspecies*sintheta*sin(phi); posZ=prevPosZ+vesicle->clist->dmin_interspecies*costheta; } m++; if(m>1000) { k=9999; //break also ot of the outer loop printf("was here\n"); break; } } while((xnorm*(poly_list->poly[i]->grafted_vtx->x-posX)+ynorm*(poly_list->poly[i]->grafted_vtx->y-posY)+znorm*(poly_list->poly[i]->grafted_vtx->z-posZ))>0.0 && j==0); } k++; if(k>1000){ //undo changes to the cell for(l=0;lpoly[i]->vlist->vtx[l]); cell_remove_vertex(vesicle->clist->cell[cellidx],poly_list->poly[i]->vlist->vtx[l]); } return TS_FAIL; } } prevPosX=posX; prevPosY=posY; prevPosZ=posZ; } printf("did it\n"); return TS_SUCCESS; } 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_bool retval; ts_double dphi,dh; cell_occupation(vesicle); //needed for evading the membrane // Grafting polymers: if (vlist!=NULL){ if (n_poly > vlist->n){fatal("Number of polymers larger than 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]); retval=poly_initial_distribution(poly_list, i, vesicle); if(retval==TS_FAIL){ ts_fprintf(stdout,"Found new potential grafting vertex %d for poly %d\n",gvtxi,i); } else { i++; } } } } else { for(i=0;ipoly[i] = init_poly(n_mono, NULL); } } poly_list->n = n_poly; if (vlist!=NULL){ } 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; } ts_poly *remove_poly_with_index(ts_poly_list *poly_list, ts_uint idx){ ts_uint i; ts_poly *removed_poly=poly_list->poly[idx]; poly_list->n--; //decrease the total number of polymeres for(i=idx;in;i++){ //move the rest of the polymeres up. poly_list->poly[i]=poly_list->poly[i+1]; // poly_list->poly[idx]->idx=idx; } return removed_poly; } ts_bool remove_random_polymeres(ts_poly_list *poly_list, ts_uint number){ ts_uint i, idx; ts_poly *poly; ts_poly **new_poly_array; if(number>poly_list->n) fatal("The number of polymeres to be removed from the list is greater than the number of total polymeres in the list",999); for(i=number;i>0;i--){ idx=rand() % poly_list->n; poly=remove_poly_with_index(poly_list, idx); poly_free(poly); } printf("Addr before %ld\n", (long)poly_list->poly); new_poly_array=(ts_poly **)calloc(poly_list->n,sizeof(ts_poly *)); for(i=0;in;i++){ new_poly_array[i]=poly_list->poly[i]; } free(poly_list->poly); poly_list->poly=new_poly_array; printf("Addr after %ld\n", (long)poly_list->poly); return TS_SUCCESS; }