#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 "bondflip.h" //#include "io.h" #include 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->n< 3) return TS_FAIL; if(k->neigh->n< 3) return TS_FAIL; if(k==NULL || it==NULL){ fatal("In bondflip, number of neighbours of k or it is less than 3!",999); } nei=0; for(i=0;ineigh->n;i++){ // Finds the nn of it, that is k if(it->neigh->vtx[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->n) neip=0; if((ts_int)neim<0) neim=it->neigh->n-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->vtx[neim]; // We located km and kp kp=it->neigh->vtx[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->n;i++){ if(km->neigh->vtx[i] == kp) return TS_FAIL; } // fprintf(stderr,"Membrane didn't wrap too much.. Continue.\n"); /* if bond would be too long, return... */ if(vtx_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=%ld\n",(long)k); fprintf(stderr,"*** Naslov it=%ld\n",(long)it); fprintf(stderr,"*** Naslov km=%ld\n",(long)km); fprintf(stderr,"*** Naslov kp=%ld\n",(long)kp); for(i=0;ineigh_no;i++) fprintf(stderr,"k sosed=%ld\n",(long)k->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"it sosed=%ld\n",(long)it->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"km sosed=%ld\n",(long)km->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"kp sosed=%ld\n",(long)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->n;i++) energy_vertex(k->neigh->vtx[i]); for(i=0;ineigh->n;i++) energy_vertex(kp->neigh->vtx[i]); for(i=0;ineigh->n;i++) energy_vertex(km->neigh->vtx[i]); for(i=0;ineigh->n;i++) energy_vertex(it->neigh->vtx[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); /* //DEBUG TESTING fprintf(stderr,"1. step: lm, lm2, lp1 and lp found!\n"); fprintf(stderr,"--- Naslov lm=%ld",(long)lm); fprintf(stderr," vtxs(%ld, %ld, %ld)\n",(long)lm->vertex[0],(long)lm->vertex[1], (long)lm->vertex[2]); fprintf(stderr,"--- Naslov lp=%ld",(long)lp); fprintf(stderr," vtxs(%ld, %ld, %ld)\n",(long)lp->vertex[0],(long)lp->vertex[1], (long)lp->vertex[2]); fprintf(stderr,"--- Naslov lm2=%ld",(long)lm2); fprintf(stderr," vtxs(%ld, %ld, %ld)\n",(long)lm2->vertex[0],(long)lm2->vertex[1], (long)lm2->vertex[2]); fprintf(stderr,"--- Naslov lp1=%ld",(long)lp1); fprintf(stderr," vtxs(%ld, %ld, %ld)\n",(long)lp1->vertex[0],(long)lp1->vertex[1], (long)lp1->vertex[2]); for(i=0;ineigh_no;i++) fprintf(stderr,"lm sosed=%ld\n",(long)lm->neigh[i]); for(i=0;ineigh_no;i++) fprintf(stderr,"lp sosed=%ld\n",(long)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); //fprintf(stderr,"2a. step: triangle normals recalculated\n"); // 3. step. Correct neighbours in vertex_list vertex_list_remove_vtx(k->neigh, it); vertex_list_remove_vtx(it->neigh, k); //vtx_remove_neighbour(k,it); // vtx_remove_neighbour(it,k); //fprintf(stderr,"3. step (PROGRESS): removed k and it neighbours\n"); //Tukaj pa nastopi tezava... Kam dodati soseda? // vtx_insert_neighbour(km,kp,k); // vtx_insert_neighbour(kp,km,it); vtx_add_neighbour(km,kp); //pazi na vrstni red. vtx_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); vtx_remove_tristar(it,lm); vtx_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; }