#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 ts_bool single_timestep(ts_vesicle *vesicle){ ts_bool retval; ts_double rnvec[3]; ts_uint i; for(i=0;ivlist.n;i++){ rnvec[0]=drand48(); rnvec[1]=drand48(); rnvec[2]=drand48(); retval=single_verticle_timestep(vesicle,&vesicle->vlist.vertex[i],rnvec); } for(i=0;iblist.n;i++){ rnvec[0]=drand48(); rnvec[1]=drand48(); rnvec[2]=drand48(); //find a bond and return a pointer to a bond... //call single_bondflip_timestep... retval=single_bondflip_timestep(vesicle,&vesicle->blist.bond[i],rnvec); } return TS_SUCCESS; } ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){ ts_uint i; ts_double dist; ts_vertex tvtx; ts_bool retval; ts_uint cellidx; ts_double xold,yold,zold; ts_double delta_energy,oenergy; ts_vertex *ovtx; //randomly we move the temporary vertex tvtx.x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0); tvtx.y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0); tvtx.z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0); //check we if some length to neighbours are too much for(i=0;ineigh_no;i++){ dist=vertex_distance_sq(&tvtx,vtx->neigh[i]); if(dist<1.0 || dist>vesicle->dmax) return TS_FAIL; } //self avoidance check with distant vertices cellidx=vertex_self_avoidance(vesicle, &tvtx); //check occupation number retval=cell_occupation_number_and_internal_proximity(&vesicle->clist,cellidx,vtx,&tvtx); if(retval==TS_FAIL){ return TS_FAIL; } //if all the tests are successful, then we update the vertex position xold=vtx->x; yold=vtx->y; zold=vtx->z; ovtx=malloc(sizeof(ts_vertex)); vertex_full_copy(ovtx,vtx); vtx->x=tvtx.x; vtx->y=tvtx.y; vtx->z=tvtx.z; delta_energy=0; //update the normals of triangles that share bead i. for(i=0;itristar_no;i++) triangle_normal_vector(vtx->tristar[i]); //energy and curvature energy_vertex(vtx); delta_energy=vtx->xk*(vtx->energy - ovtx->energy); //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); } // 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 { //not accepted, reverting changes vtx->x=xold; vtx->y=yold; vtx->z=zold; //update the normals of triangles that share bead i. for(i=0;itristar_no;i++) triangle_normal_vector(vtx->tristar[i]); //energy and curvature energy_vertex(vtx); //the same is done for neighbouring vertices for(i=0;ineigh_no;i++) energy_vertex(vtx->neigh[i]); free(ovtx->bond_length); free(ovtx->bond_length_dual); free(ovtx); return TS_FAIL; } } //END MONTE CARLOOOOOOO //TODO: change cell occupation if necessary! free(ovtx->bond_length); free(ovtx->bond_length_dual); free(ovtx); return TS_SUCCESS; } ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn){ /*c Vertex and triangle (lm and lp) indexing for bond flip: c +----- k-------+ +----- k ------+ c |lm1 / | \ lp1 | |lm1 / \ lp1 | c | / | \ | | / \ | c |/ | \ | FLIP |/ lm \ | c km lm | lp kp ---> km ---------- kp c |\ | / | |\ lp / | c | \ | / | | \ / | c |lm2 \ | / lp2 | |lm2 \ / lp2 | c +------it------+ +----- it -----+ c */ ts_vertex *it=bond->vtx1; ts_vertex *k=bond->vtx2; ts_uint nei,neip,neim; ts_uint i,j; ts_double oldenergy, delta_energy; // ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lp2=NULL, *lm1=NULL, *lm2=NULL; ts_vertex *kp,*km; if(it->neigh_no< 3) return TS_FAIL; if(k->neigh_no< 3) return TS_FAIL; if(k==NULL || it==NULL){ fatal("In bondflip, number of neighbours of k or it is less than 3!",999); } for(i=0;ineigh_no;i++){ // Finds the nn of it, that is k if(it->neigh[i]==k){ nei=i; break; } } neip=nei+1; // I don't like it.. Smells like I must have it in correct order neim=nei-1; if(neip>=it->neigh_no) neip=0; if((ts_int)neim<0) neim=it->neigh_no-1; /* casting is essential... If not there the neim is never <0 !!! */ // fprintf(stderr,"The numbers are: %u %u\n",neip, neim); km=it->neigh[neim]; // We located km and kp kp=it->neigh[neip]; if(km==NULL || kp==NULL){ fatal("In bondflip, cannot determine km and kp!",999); } // fprintf(stderr,"I WAS HERE! after the 4 vertices are known!\n"); /* test if the membrane is wrapped too much, so that kp is nearest neighbour of * km. If it is true, then don't flip! */ for(i=0;ineigh_no;i++){ if(km->neigh[i] == kp) return TS_FAIL; } // fprintf(stderr,"Membrane didn't wrap too much.. Continue.\n"); /* if bond would be too long, return... */ if(vertex_distance_sq(km,kp) > vesicle->dmax ) return TS_FAIL; // fprintf(stderr,"Bond will not be too long.. Continue.\n"); /* we make a bond flip. this is different than in original fortran */ // 0. step. Get memory prior the flip oldenergy=0; oldenergy+=k->xk* k->energy; oldenergy+=kp->xk* kp->energy; oldenergy+=km->xk* km->energy; oldenergy+=it->xk* it->energy; // for(i=0;ineigh_no;i++) oldenergy+=k->neigh[i]->xk*k->neigh[i]->energy; // for(i=0;ineigh_no;i++) oldenergy+=kp->neigh[i]->xk*kp->neigh[i]->energy; // for(i=0;ineigh_no;i++) oldenergy+=km->neigh[i]->xk*km->neigh[i]->energy; // for(i=0;ineigh_no;i++) oldenergy+=it->neigh[i]->xk*it->neigh[i]->energy; /* fprintf(stderr,"*** Naslov k=%d\n",k); fprintf(stderr,"*** Naslov it=%d\n",it); fprintf(stderr,"*** Naslov km=%d\n",km); fprintf(stderr,"*** Naslov kp=%d\n",kp); for(i=0;ineigh_no;i++) fprintf(stderr,"k sosed=%d\n",k->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"it sosed=%d\n",it->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"km sosed=%d\n",km->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"kp sosed=%d\n",kp->neigh[i]); */ // fprintf(stderr,"I WAS HERE! Before bondflip!\n"); ts_flip_bond(k,it,km,kp, bond); // fprintf(stderr,"I WAS HERE! Bondflip successful!\n"); /* Calculating the new energy */ delta_energy=0; for(i=0;ineigh_no;i++) energy_vertex(k->neigh[i]); for(i=0;ineigh_no;i++) energy_vertex(kp->neigh[i]); for(i=0;ineigh_no;i++) energy_vertex(km->neigh[i]); for(i=0;ineigh_no;i++) energy_vertex(it->neigh[i]); delta_energy+=k->xk* k->energy; delta_energy+=kp->xk* kp->energy; delta_energy+=km->xk* km->energy; delta_energy+=it->xk* it->energy; // for(i=0;ineigh_no;i++) delta_energy+=k->neigh[i]->xk*k->neigh[i]->energy; // for(i=0;ineigh_no;i++) delta_energy+=kp->neigh[i]->xk*kp->neigh[i]->energy; // for(i=0;ineigh_no;i++) delta_energy+=km->neigh[i]->xk*km->neigh[i]->energy; // for(i=0;ineigh_no;i++) delta_energy+=it->neigh[i]->xk*it->neigh[i]->energy; delta_energy-=oldenergy; // fprintf(stderr,"I WAS HERE! Got energy!\n"); /* MONTE CARLO */ 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 // fprintf(stderr,"Failed to move, due to MC\n"); // ts_flip_bond(km,kp,it,k, bond); ts_flip_bond(kp,km,k,it, bond); /* fprintf(stderr,"*** Naslov k=%d\n",k); fprintf(stderr,"*** Naslov it=%d\n",it); fprintf(stderr,"*** Naslov km=%d\n",km); fprintf(stderr,"*** Naslov kp=%d\n",kp); for(i=0;ineigh_no;i++) fprintf(stderr,"k sosed=%d\n",k->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"it sosed=%d\n",it->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"km sosed=%d\n",km->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"kp sosed=%d\n",kp->neigh[i]); */ // fprintf(stderr,"Reverted condition!\n"); return TS_FAIL; } } // fprintf(stderr,"Success\n"); /* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */ return TS_SUCCESS; } ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp, ts_bond *bond){ ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL; ts_uint i,j, lmidx, lpidx; if(k==NULL || it==NULL || km==NULL || kp==NULL){ fatal("ts_flip_bond: You called me with invalid pointers to vertices",999); } // 1. step. We find lm and lp from k->tristar ! for(i=0;itristar_no;i++){ for(j=0;jtristar_no;j++){ if((it->tristar[i] == k->tristar[j])){ //ce gre za skupen trikotnik if((it->tristar[i]->vertex[0] == km || it->tristar[i]->vertex[1] == km || it->tristar[i]->vertex[2]== km )){ lm=it->tristar[i]; // lmidx=i; } else { lp=it->tristar[i]; // lpidx=i; } } } } if(lm==NULL || lp==NULL) fatal("ts_flip_bond: Cannot find triangles lm and lp!",999); //we look for important triangles lp1 and lm2. for(i=0;itristar_no;i++){ for(j=0;jtristar_no;j++){ if((k->tristar[i] == kp->tristar[j]) && k->tristar[i]!=lp){ //ce gre za skupen trikotnik lp1=k->tristar[i]; } } } for(i=0;itristar_no;i++){ for(j=0;jtristar_no;j++){ if((it->tristar[i] == km->tristar[j]) && it->tristar[i]!=lm){ //ce gre za skupen trikotnik lm2=it->tristar[i]; } } } /* // DEBUG TESTING! fprintf(stderr,"*** Naslov k=%d\n",k); fprintf(stderr,"*** Naslov it=%d\n",it); fprintf(stderr,"*** Naslov km=%d\n",km); fprintf(stderr,"*** Naslov kp=%d\n",kp); for(i=0;ineigh_no;i++) fprintf(stderr,"k sosed=%d\n",k->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"it sosed=%d\n",it->neigh[i]); // END DEBUG TESTING! */ if(lm2==NULL || lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999); //fprintf(stderr,"1. step: lm, lm2, lp1 and lp found!\n"); /* //DEBUG TESTING fprintf(stderr,"--- Naslov lm=%d",lm); fprintf(stderr," vtxs(%d, %d, %d)\n",lm->vertex[0],lm->vertex[1], lm->vertex[2]); fprintf(stderr,"--- Naslov lp=%d",lp); fprintf(stderr," vtxs(%d, %d, %d)\n",lp->vertex[0],lp->vertex[1], lp->vertex[2]); fprintf(stderr,"--- Naslov lm2=%d",lm2); fprintf(stderr," vtxs(%d, %d, %d)\n",lm2->vertex[0],lm2->vertex[1], lm2->vertex[2]); fprintf(stderr,"--- Naslov lp1=%d",lp1); fprintf(stderr," vtxs(%d, %d, %d)\n",lp1->vertex[0],lp1->vertex[1], lp1->vertex[2]); for(i=0;ineigh_no;i++) fprintf(stderr,"lm sosed=%d\n",lm->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"lp sosed=%d\n",lp->neigh[i]); // END DEBUG TESTING */ /* // DEBUG TESTING! for(i=0;i<3;i++){ if(lp1->neigh[i]==lp) fprintf(stderr,"Nasel sem par lp1->lp\n"); if(lp->neigh[i]==lp1) fprintf(stderr,"Nasel sem par lp->lp1\n"); if(lm2->neigh[i]==lm) fprintf(stderr,"Nasel sem par lm2->lm\n"); if(lm->neigh[i]==lm2) fprintf(stderr,"Nasel sem par lm->lm2\n"); } // END DEBUG TESTING! */ // 2. step. We change the triangle vertices... (actual bond flip) for(i=0;i<3;i++) if(lm->vertex[i]== it) lm->vertex[i]= kp; for(i=0;i<3;i++) if(lp->vertex[i]== k) lp->vertex[i]= km; //fprintf(stderr,"2. step: actual bondflip made\n"); // 2a. step. If any changes in triangle calculations must be done, do it here! // * normals are recalculated here triangle_normal_vector(lp); triangle_normal_vector(lm); // 3. step. Correct neighbours in vertex_list vertex_remove_neighbour(k,it); vertex_remove_neighbour(it,k); //Tukaj pa nastopi tezava... Kam dodati soseda? vertex_insert_neighbour(km,kp,k); vertex_insert_neighbour(kp,km,it); // vertex_add_neighbour(km,kp); //pazi na vrstni red. // vertex_add_neighbour(kp,km); //fprintf(stderr,"3. step: vertex neighbours corrected\n"); // 3a. step. If any changes to ts_vertex, do it here! // bond_length calculatons not required for it is done in energy.c // 4. step. Correct bond_list (don't know why I still have it!) bond->vtx1=km; bond->vtx2=kp; //fprintf(stderr,"4. step: bondlist corrected\n"); // 5. step. Correct neighbouring triangles triangle_remove_neighbour(lp,lp1); // fprintf(stderr,".\n"); triangle_remove_neighbour(lp1,lp); // fprintf(stderr,".\n"); triangle_remove_neighbour(lm,lm2); // fprintf(stderr,".\n"); triangle_remove_neighbour(lm2,lm); triangle_add_neighbour(lm,lp1); triangle_add_neighbour(lp1,lm); triangle_add_neighbour(lp,lm2); //Vrstni red?! triangle_add_neighbour(lm2,lp); //fprintf(stderr,"5. step: triangle neigbours corrected\n"); // 6. step. Correct tristar for vertices km, kp, k and it vertex_add_tristar(km,lp); // Preveri vrstni red! vertex_add_tristar(kp,lm); vertex_remove_tristar(it,lm); vertex_remove_tristar(k,lp); //fprintf(stderr,"6. step: tristar corrected\n"); /* //DEBUG TESTING fprintf(stderr,"--- Naslov lm=%d",lm); fprintf(stderr," vtxs(%d, %d, %d)\n",lm->vertex[0],lm->vertex[1], lm->vertex[2]); fprintf(stderr,"--- Naslov lp=%d",lp); fprintf(stderr," vtxs(%d, %d, %d)\n",lp->vertex[0],lp->vertex[1], lp->vertex[2]); fprintf(stderr,"--- Naslov lm2=%d",lm2); fprintf(stderr," vtxs(%d, %d, %d)\n",lm2->vertex[0],lm2->vertex[1], lm2->vertex[2]); fprintf(stderr,"--- Naslov lp1=%d",lp1); fprintf(stderr," vtxs(%d, %d, %d)\n",lp1->vertex[0],lp1->vertex[1], lp1->vertex[2]); for(i=0;ineigh_no;i++) fprintf(stderr,"lm sosed=%d\n",lm->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"lp sosed=%d\n",lp->neigh[i]); // END DEBUG TESTING */ energy_vertex(k); energy_vertex(kp); energy_vertex(km); energy_vertex(it); // END modifications to data structure! return TS_SUCCESS; }