/* 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 "bondflip.h" //#include "io.h" #include #include #include "constvol.h" 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, dvol=0.0, darea=0.0; ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL; ts_vertex *kp,*km; ts_double delta_energy_cv; ts_vertex *constvol_vtx_moved, *constvol_vtx_backup; ts_bool retval; 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); } nei=0; 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(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 */ // find lm, lp // 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]; } } } if(lm2==NULL || lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999); /* backup old structure */ /* need to backup: * vertices k, kp, km, it * triangles lm, lp, lm2, lp1 * bond */ ts_vertex *bck_vtx[4]; ts_triangle *bck_tria[4]; ts_bond *bck_bond; ts_vertex *orig_vtx[]={k,it,kp,km}; ts_triangle *orig_tria[]={lm,lp,lm2,lp1}; //fprintf(stderr,"Backuping!!!\n"); bck_bond=(ts_bond *)malloc(sizeof(ts_bond)); for(i=0;i<4;i++){ /* fprintf(stderr,"vtx neigh[%d]=",i); for(j=0;jneigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx); fprintf(stderr,"\n"); */ bck_vtx[i]=(ts_vertex *)malloc(sizeof(ts_vertex)); bck_tria[i]=(ts_triangle *)malloc(sizeof(ts_triangle)); memcpy((void *)bck_vtx[i],(void *)orig_vtx[i],sizeof(ts_vertex)); memcpy((void *)bck_tria[i],(void *)orig_tria[i],sizeof(ts_triangle)); /* level 2 pointers */ bck_vtx[i]->neigh=(ts_vertex **)malloc(orig_vtx[i]->neigh_no*sizeof(ts_vertex *)); bck_vtx[i]->tristar=(ts_triangle **)malloc(orig_vtx[i]->tristar_no*sizeof(ts_triangle *)); bck_vtx[i]->bond=(ts_bond **)malloc(orig_vtx[i]->bond_no*sizeof(ts_bond *)); bck_tria[i]->neigh=(ts_triangle **)malloc(orig_tria[i]->neigh_no*sizeof(ts_triangle *)); memcpy((void *)bck_vtx[i]->neigh,(void *)orig_vtx[i]->neigh,orig_vtx[i]->neigh_no*sizeof(ts_vertex *)); memcpy((void *)bck_vtx[i]->tristar,(void *)orig_vtx[i]->tristar,orig_vtx[i]->tristar_no*sizeof(ts_triangle *)); memcpy((void *)bck_vtx[i]->bond,(void *)orig_vtx[i]->bond,orig_vtx[i]->bond_no*sizeof(ts_bond *)); memcpy((void *)bck_tria[i]->neigh,(void *)orig_tria[i]->neigh,orig_tria[i]->neigh_no*sizeof(ts_triangle *)); } memcpy(bck_bond,bond,sizeof(ts_bond)); //fprintf(stderr,"Backup complete!!!\n"); /* end backup vertex */ /* Save old energy */ oldenergy=0; oldenergy+=k->xk* k->energy; oldenergy+=kp->xk* kp->energy; oldenergy+=km->xk* km->energy; oldenergy+=it->xk* it->energy; //Neigbours of k, it, km, kp don't change its energy. if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;} if(vesicle->tape->constareaswitch==2){darea=-lm->area-lp->area;} /* vesicle_volume(vesicle); fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume); */ /* fix data structure for flipped bond */ ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1); /* Calculating the new energy */ delta_energy=0; delta_energy+=k->xk* k->energy; delta_energy+=kp->xk* kp->energy; delta_energy+=km->xk* km->energy; delta_energy+=it->xk* it->energy; //Neigbours of k, it, km, kp don't change its energy. delta_energy-=oldenergy; if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){ dvol = dvol + lm->volume + lp->volume; if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol; } if(vesicle->tape->constareaswitch==2){ darea=darea+lm->area+lp->area; /*check whether the dvol is gt than epsvol */ if(fabs(vesicle->area+darea-A0)>epsarea){ //restore old state. /* restoration procedure copied from few lines below */ for(i=0;i<4;i++){ // fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); free(orig_vtx[i]->neigh); free(orig_vtx[i]->tristar); free(orig_vtx[i]->bond); free(orig_tria[i]->neigh); memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex)); memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle)); // fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); /* level 2 pointers are redirected*/ } memcpy(bond,bck_bond,sizeof(ts_bond)); for(i=0;i<4;i++){ free(bck_vtx[i]); free(bck_tria[i]); /* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no ); for(j=0;jneigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx); fprintf(stderr,"\n"); */ } free(bck_bond); return TS_FAIL; } } if(vesicle->tape->constvolswitch == 2){ /*check whether the dvol is gt than epsvol */ if(fabs(vesicle->volume+dvol-V0)>epsvol){ //restore old state. /* restoration procedure copied from few lines below */ for(i=0;i<4;i++){ // fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); free(orig_vtx[i]->neigh); free(orig_vtx[i]->tristar); free(orig_vtx[i]->bond); free(orig_tria[i]->neigh); memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex)); memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle)); // fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); /* level 2 pointers are redirected*/ } memcpy(bond,bck_bond,sizeof(ts_bond)); for(i=0;i<4;i++){ free(bck_vtx[i]); free(bck_tria[i]); /* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no ); for(j=0;jneigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx); fprintf(stderr,"\n"); */ } free(bck_bond); return TS_FAIL; } } else if(vesicle->tape->constvolswitch == 1){ retval=constvolume(vesicle, it, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup); if(retval==TS_FAIL){ /* restoration procedure copied from few lines below */ for(i=0;i<4;i++){ // fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); free(orig_vtx[i]->neigh); free(orig_vtx[i]->tristar); free(orig_vtx[i]->bond); free(orig_tria[i]->neigh); memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex)); memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle)); // fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); /* level 2 pointers are redirected*/ } memcpy(bond,bck_bond,sizeof(ts_bond)); for(i=0;i<4;i++){ free(bck_vtx[i]); free(bck_tria[i]); /* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no ); for(j=0;jneigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx); fprintf(stderr,"\n"); */ } free(bck_bond); return TS_FAIL; } delta_energy+=delta_energy_cv; } /* 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 //restore all backups // fprintf(stderr,"Restoring!!!\n"); if(vesicle->tape->constvolswitch == 1){ constvolumerestore(constvol_vtx_moved,constvol_vtx_backup); } for(i=0;i<4;i++){ // fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); free(orig_vtx[i]->neigh); free(orig_vtx[i]->tristar); free(orig_vtx[i]->bond); free(orig_tria[i]->neigh); memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex)); memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle)); // fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no ); /* level 2 pointers are redirected*/ } memcpy(bond,bck_bond,sizeof(ts_bond)); for(i=0;i<4;i++){ free(bck_vtx[i]); free(bck_tria[i]); /* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no ); for(j=0;jneigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx); fprintf(stderr,"\n"); */ } free(bck_bond); // fprintf(stderr,"Restoration complete!!!\n"); // vesicle_volume(vesicle); // fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume); return TS_FAIL; } } /* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */ // fprintf(stderr,"SUCCESS!!!\n"); if(vesicle->tape->constvolswitch == 2){ vesicle->volume+=dvol; } else if(vesicle->tape->constvolswitch == 1){ constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup); } if(vesicle->tape->constareaswitch==2){ vesicle->area+=darea; } // delete all backups for(i=0;i<4;i++){ free(bck_vtx[i]->neigh); free(bck_vtx[i]->bond); free(bck_vtx[i]->tristar); free(bck_vtx[i]); free(bck_tria[i]->neigh); free(bck_tria[i]); /* fprintf(stderr,"Afret backup deletion vtx neigh[%d]=",i); for(j=0;jneigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx); fprintf(stderr,"\n"); */ } free(bck_bond); // vesicle_volume(vesicle); // fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume); 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, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1){ ts_uint i; //lmidx, lpidx; if(k==NULL || it==NULL || km==NULL || kp==NULL){ fatal("ts_flip_bond: You called me with invalid pointers to vertices",999); } // 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 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); // 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); vtx_remove_tristar(it,lm); vtx_remove_tristar(k,lp); //fprintf(stderr,"6. step: tristar corrected\n"); energy_vertex(k); energy_vertex(kp); energy_vertex(km); energy_vertex(it); // END modifications to data structure! return TS_SUCCESS; }