commit | author | age
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460c2a
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#include<stdlib.h> |
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#include<stdio.h> |
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#include<string.h> |
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#include<math.h> |
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#include "general.h" |
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#include "constvol.h" |
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#include "triangle.h" |
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#include "energy.h" |
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#include "vertex.h" |
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#include "cell.h" |
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ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex *vtx_moved, ts_vertex *vtx_backup){ |
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ts_uint vtxind,i,j; |
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ts_uint Ntries=20; |
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ts_vertex *backupvtx; |
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ts_double Rv, dh, dvol, voldiff, oenergy,delta_energy; |
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backupvtx=(ts_vertex *)calloc(sizeof(ts_vertex),10); |
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for(i=0;i<Ntries;i++){ |
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vtxind=rand() % vesicle->vlist->n; |
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vtx_moved=vesicle->vlist->vtx[vtxind]; |
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if(vtx_moved==vtx_avoid) continue; |
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for(j=0;j<vtx_moved->neigh_no;j++){ |
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if(vtx_moved->neigh[j]==vtx_avoid) continue; |
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} |
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memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex)); |
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//move vertex in specified direction. first try, test move! |
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Rv=sqrt(pow(vtx_moved->x,2)+pow(vtx_moved->y,2)+pow(vtx_moved->z,2)); |
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dh=2*Rv*vesicle->dmax/sqrt(3); |
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vtx_moved->x=vtx_moved->x*(1-dh/Rv); |
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vtx_moved->y=vtx_moved->y*(1-dh/Rv); |
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vtx_moved->z=vtx_moved->z*(1-dh/Rv); |
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//check for constraints |
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if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){ |
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vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex)); |
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continue; |
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} |
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// All checks OK! |
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// doing second and final move. |
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for(j=0;j<vtx_moved->neigh_no;j++){ |
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memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex)); |
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} |
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dvol=0.0; |
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for(j=0;j<vtx_moved->tristar_no;j++){ |
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dvol-=vtx_moved->tristar[j]->volume; |
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triangle_normal_vector(vtx_moved->tristar[j]); |
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dvol+=vtx_moved->tristar[j]->volume; |
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} |
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voldiff=dvol-Vol; |
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if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){ |
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//calculate energy, return change in energy... |
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oenergy=vtx_moved->energy; |
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energy_vertex(vtx_moved); |
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delta_energy=vtx_moved->xk*(vtx_moved->energy - oenergy); |
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//the same is done for neighbouring vertices |
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for(i=0;i<vtx_moved->neigh_no;i++){ |
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oenergy=vtx_moved->neigh[i]->energy; |
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energy_vertex(vtx_moved->neigh[i]); |
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delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy); |
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} |
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*retEnergy=delta_energy; |
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vtx_backup=backupvtx; |
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return TS_SUCCESS; |
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} |
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//do it again ;) |
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dh=Vol*dh/dvol; |
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vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex)); |
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vtx_moved->x=vtx_moved->x*(1-dh/Rv); |
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vtx_moved->y=vtx_moved->y*(1-dh/Rv); |
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vtx_moved->z=vtx_moved->z*(1-dh/Rv); |
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//check for constraints |
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if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){ |
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for(j=0;j<vtx_moved->neigh_no;j++){ |
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memcpy((void *)vtx_moved->neigh[j],(void *)&backupvtx[j+1],sizeof(ts_vertex)); |
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} |
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vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex)); |
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continue; |
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} |
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voldiff=dvol-Vol; |
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if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){ |
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//calculate energy, return change in energy... |
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oenergy=vtx_moved->energy; |
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energy_vertex(vtx_moved); |
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delta_energy=vtx_moved->xk*(vtx_moved->energy - oenergy); |
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//the same is done for neighbouring vertices |
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for(i=0;i<vtx_moved->neigh_no;i++){ |
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oenergy=vtx_moved->neigh[i]->energy; |
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energy_vertex(vtx_moved->neigh[i]); |
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delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy); |
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} |
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*retEnergy=delta_energy; |
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vtx_backup=backupvtx; |
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return TS_SUCCESS; |
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} |
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} |
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free(backupvtx); |
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return TS_FAIL; |
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} |
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ts_bool constvolConstraintCheck(ts_vesicle *vesicle, ts_vertex *vtx){ |
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ts_uint i; |
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ts_double dist; |
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ts_uint cellidx; |
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//distance with neighbours check |
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for(i=0;i<vtx->neigh_no;i++){ |
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dist=vtx_distance_sq(vtx,vtx->neigh[i]); |
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if(dist<1.0 || dist>vesicle->dmax) { |
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return TS_FAIL; |
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} |
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} |
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// Distance with grafted poly-vertex check: |
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if(vtx->grafted_poly!=NULL){ |
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dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]); |
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if(dist<1.0 || dist>vesicle->dmax) { |
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return TS_FAIL; |
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} |
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} |
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// Nucleus penetration check: |
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if (vtx->x*vtx->x + vtx->y*vtx->y + vtx->z*vtx->z < vesicle->R_nucleus){ |
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return TS_FAIL; |
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} |
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//self avoidance check with distant vertices |
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cellidx=vertex_self_avoidance(vesicle, vtx); |
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//check occupation number |
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return cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx); |
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} |
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ts_bool constvolumerestore(ts_vertex *vtx_moved,ts_vertex *vtx_backup){ |
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ts_uint j; |
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for(j=0;j<vtx_moved->neigh_no;j++){ |
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memcpy((void *)vtx_moved->neigh[j],(void *)&vtx_backup[j+1],sizeof(ts_vertex)); |
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} |
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vtx_moved=memcpy((void *)vtx_moved,(void *)&vtx_backup[0],sizeof(ts_vertex)); |
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return TS_SUCCESS; |
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} |
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ts_bool constvolumeaccept(ts_vertex *vtx_moved, ts_vertex *vtx_backup){ |
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return TS_SUCCESS; |
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} |