/* vim: set ts=4 sts=4 sw=4 noet : */ #include #include #include "general.h" #include "vertex.h" #include "bond.h" #include "triangle.h" #include "vesicle.h" #include "energy.h" #include "timestep.h" #include "cell.h" #include "io.h" #include #include "vertexmove.h" #include #include "constvol.h" #include "plugins.h" ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){ ts_uint i; ts_bool retval; ts_uint cellidx; ts_double delta_energy, oenergy,dstretchenergy=0.0; ts_double costheta,sintheta,phi,r; //This will hold all the information of vtx and its neighbours ts_vertex backupvtx[20]; // *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL; memcpy((void *)&backupvtx[0],(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; /* Entry point for plugin vm_hard_constraint() function */ vesicle->plist->pointer=vesicle->plist->chain->vm_hard_constraint; while(vesicle->plist->pointer!=NULL){ retval = vesicle->plist->pointer->plugin->function->vm_hard_constraint(vesicle,vtx, &backupvtx[0]); if(retval==TS_FAIL){ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex)); return TS_FAIL; } vesicle->plist->pointer=vesicle->plist->pointer->next; } /* End of vm_hard_constraint() */ /* Backuping the neighbours */ for(i=0;ineigh_no;i++){ memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex)); } /* Entry point for plugin vm_energy_before_prepare() */ vesicle->plist->pointer=vesicle->plist->chain->vm_energy_before_prepare; while(vesicle->plist->pointer!=NULL){ vesicle->plist->pointer->plugin->function->vm_energy_before_prepare(vesicle, vtx); vesicle->plist->pointer=vesicle->plist->pointer->next; } /* End of vm_energy_before_prepare() */ //stretching energy 1 of 3 if(vesicle->tape->stretchswitch==1){ for(i=0;itristar_no;i++) dstretchenergy-=vtx->tristar[i]->energy; } delta_energy=0; //update the normals of triangles that share bead i. for(i=0;itristar_no;i++) triangle_normal_vector(vtx->tristar[i]); oenergy=vtx->energy; energy_vertex(vtx); delta_energy=vtx->xk*(vtx->energy - oenergy); //the same is done for neighbouring vertices for(i=0;ineigh_no;i++){ oenergy=vtx->neigh[i]->energy; energy_vertex(vtx->neigh[i]); delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy); } /* Entry point for plugin vm_energy_after_execute() */ vesicle->plist->pointer=vesicle->plist->chain->vm_energy_after_execute; while(vesicle->plist->pointer!=NULL){ delta_energy+=vesicle->plist->pointer->plugin->function->vm_energy_after_execute(vesicle, vtx, backupvtx); vesicle->plist->pointer=vesicle->plist->pointer->next; } /* Vertices with spontaneous curvature may have spontaneous force perpendicular to the surface of the vesicle. additional delta energy is calculated in this function */ delta_energy+=direct_force_energy(vesicle,vtx,backupvtx); //stretching energy 2 of 3 if(vesicle->tape->stretchswitch==1){ for(i=0;itristar_no;i++){ stretchenergy(vesicle, vtx->tristar[i]); dstretchenergy+=vtx->tristar[i]->energy; } } delta_energy+=dstretchenergy; /* No poly-bond energy for now! if(vtx->grafted_poly!=NULL){ delta_energy+= (pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)- pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k; } */ /* Entry point for plugin vm_before_montecarlo_constraint() function */ vesicle->plist->pointer=vesicle->plist->chain->vm_before_montecarlo_constraint; while(vesicle->plist->pointer!=NULL){ retval = vesicle->plist->pointer->plugin->function->vm_before_montecarlo_constraint(vesicle,vtx, &backupvtx[0]); if(retval==TS_FAIL){ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex)); for(i=0;ineigh_no;i++){ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex)); } for(i=0;itristar_no;i++) triangle_normal_vector(vtx->tristar[i]); return TS_FAIL; } vesicle->plist->pointer=vesicle->plist->pointer->next; } /* End of vm_before_montecarlo_constraint() */ // fprintf(stderr, "DE=%f\n",delta_energy); //MONTE CARLOOOOOOOO 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 { /*************************************************** MC step rejected **************************************************************/ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex)); for(i=0;ineigh_no;i++){ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex)); } //update the normals of triangles that share bead i. for(i=0;itristar_no;i++) triangle_normal_vector(vtx->tristar[i]); //stretching energy 3 of 3 if(vesicle->tape->stretchswitch==1){ for(i=0;itristar_no;i++){ stretchenergy(vesicle,vtx->tristar[i]); } } /* Entry point for plugin vm_before_montecarlo_constraint() function */ vesicle->plist->pointer=vesicle->plist->chain->vm_new_state_rejected; while(vesicle->plist->pointer!=NULL){ vesicle->plist->pointer->plugin->function->vm_new_state_rejected(vesicle,vtx, &backupvtx[0]); vesicle->plist->pointer=vesicle->plist->pointer->next; } /* End of vm_before_montecarlo_constraint() */ return TS_FAIL; } } /*************************************************** MC step accepted **************************************************************/ cellidx=vertex_self_avoidance(vesicle, vtx); if(vtx->cell!=vesicle->clist->cell[cellidx]){ retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx); if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx); } /* Entry point for plugin vm_before_montecarlo_constraint() function */ vesicle->plist->pointer=vesicle->plist->chain->vm_new_state_accepted; while(vesicle->plist->pointer!=NULL){ vesicle->plist->pointer->plugin->function->vm_new_state_accepted(vesicle,vtx, &backupvtx[0]); vesicle->plist->pointer=vesicle->plist->pointer->next; } /* End of vm_before_montecarlo_constraint() */ return TS_SUCCESS; } ts_bool single_poly_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; //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;ineigh_no;i++){ dist=vtx_distance_sq(vtx,vtx->neigh[i]); if(dist<1.0 || dist>vesicle->dmax) { vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex)); return TS_FAIL; } } // Distance with grafted vesicle-vertex check: if(vtx==poly->vlist->vtx[0]){ dist=vtx_distance_sq(vtx,poly->grafted_vtx); if(dist<1.0 || dist>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; } //if all the tests are successful, then energy for vtx and neighbours is calculated /* Energy ignored for now! delta_energy=0; for(i=0;ibond_no;i++){ memcpy((void *)&backupbond[i],(void *)vtx->bond[i],sizeof(ts_bond)); 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;ibond_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; } 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,backupneigh[2]; ts_bond backupbond[2]; //backup vertex: 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;ibond_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; } } // TODO: Maybe faster if checks only nucleus-neighboring cells // Nucleus penetration check: if (vtx->x*vtx->x + vtx->y*vtx->y + vtx->z*vtx->z < vesicle->R_nucleus){ 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;ibond_no;i++){ memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond)); vtx->bond[i]->bond_length=sqrt(dist[i]); bond_vector(vtx->bond[i]); } //backup neighboring vertices: for(i=0;ineigh_no;i++){ memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex)); } //if all the tests are successful, then energy for vtx and neighbours is calculated delta_energy=0; 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; delta_energy += vtx->energy - backupvtx.energy; } for(i=0;ineigh_no;i++){ if(vtx->neigh[i]->bond_no == 2){ vtx->neigh[i]->energy = -(vtx->neigh[i]->bond[0]->x*vtx->neigh[i]->bond[1]->x + vtx->neigh[i]->bond[0]->y*vtx->neigh[i]->bond[1]->y + vtx->neigh[i]->bond[0]->z*vtx->neigh[i]->bond[1]->z)/vtx->neigh[i]->bond[0]->bond_length/vtx->neigh[i]->bond[1]->bond_length; delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy; } } // poly->k is filament persistence length (in units l_min) delta_energy *= 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;ineigh_no;i++){ memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex)); } for(i=0;ibond_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; }