#include #include #include #include #include "general.h" #include "constvol.h" #include "triangle.h" #include "energy.h" #include "vertex.h" #include "cell.h" ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex *vtx_moved, ts_vertex *vtx_backup){ ts_uint vtxind,i,j; ts_uint Ntries=20; ts_vertex *backupvtx; ts_double Rv, dh, dvol, voldiff, oenergy,delta_energy; backupvtx=(ts_vertex *)calloc(sizeof(ts_vertex),10); for(i=0;ivlist->n; vtx_moved=vesicle->vlist->vtx[vtxind]; if(vtx_moved==vtx_avoid) continue; for(j=0;jneigh_no;j++){ if(vtx_moved->neigh[j]==vtx_avoid) continue; } memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex)); //move vertex in specified direction. first try, test move! Rv=sqrt(pow(vtx_moved->x,2)+pow(vtx_moved->y,2)+pow(vtx_moved->z,2)); dh=2*Rv*vesicle->dmax/sqrt(3); vtx_moved->x=vtx_moved->x*(1-dh/Rv); vtx_moved->y=vtx_moved->y*(1-dh/Rv); vtx_moved->z=vtx_moved->z*(1-dh/Rv); //check for constraints if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){ vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex)); continue; } // All checks OK! // doing second and final move. for(j=0;jneigh_no;j++){ memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex)); } dvol=0.0; for(j=0;jtristar_no;j++){ dvol-=vtx_moved->tristar[j]->volume; triangle_normal_vector(vtx_moved->tristar[j]); dvol+=vtx_moved->tristar[j]->volume; } voldiff=dvol-Vol; if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){ //calculate energy, return change in energy... oenergy=vtx_moved->energy; energy_vertex(vtx_moved); delta_energy=vtx_moved->xk*(vtx_moved->energy - oenergy); //the same is done for neighbouring vertices for(i=0;ineigh_no;i++){ oenergy=vtx_moved->neigh[i]->energy; energy_vertex(vtx_moved->neigh[i]); delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy); } *retEnergy=delta_energy; vtx_backup=backupvtx; return TS_SUCCESS; } //do it again ;) dh=Vol*dh/dvol; vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex)); vtx_moved->x=vtx_moved->x*(1-dh/Rv); vtx_moved->y=vtx_moved->y*(1-dh/Rv); vtx_moved->z=vtx_moved->z*(1-dh/Rv); //check for constraints if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){ for(j=0;jneigh_no;j++){ memcpy((void *)vtx_moved->neigh[j],(void *)&backupvtx[j+1],sizeof(ts_vertex)); } vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex)); continue; } voldiff=dvol-Vol; if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){ //calculate energy, return change in energy... oenergy=vtx_moved->energy; energy_vertex(vtx_moved); delta_energy=vtx_moved->xk*(vtx_moved->energy - oenergy); //the same is done for neighbouring vertices for(i=0;ineigh_no;i++){ oenergy=vtx_moved->neigh[i]->energy; energy_vertex(vtx_moved->neigh[i]); delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy); } *retEnergy=delta_energy; vtx_backup=backupvtx; return TS_SUCCESS; } } free(backupvtx); return TS_FAIL; } ts_bool constvolConstraintCheck(ts_vesicle *vesicle, ts_vertex *vtx){ ts_uint i; ts_double dist; ts_uint cellidx; //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) { return TS_FAIL; } } // Distance with grafted poly-vertex check: if(vtx->grafted_poly!=NULL){ dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]); if(dist<1.0 || dist>vesicle->dmax) { return TS_FAIL; } } // Nucleus penetration check: if (vtx->x*vtx->x + vtx->y*vtx->y + vtx->z*vtx->z < vesicle->R_nucleus){ return TS_FAIL; } //self avoidance check with distant vertices cellidx=vertex_self_avoidance(vesicle, vtx); //check occupation number return cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx); } ts_bool constvolumerestore(ts_vertex *vtx_moved,ts_vertex *vtx_backup){ ts_uint j; for(j=0;jneigh_no;j++){ memcpy((void *)vtx_moved->neigh[j],(void *)&vtx_backup[j+1],sizeof(ts_vertex)); } vtx_moved=memcpy((void *)vtx_moved,(void *)&vtx_backup[0],sizeof(ts_vertex)); return TS_SUCCESS; } ts_bool constvolumeaccept(ts_vertex *vtx_moved, ts_vertex *vtx_backup){ return TS_SUCCESS; }