| | |
| | | ts_vertex *k=bond->vtx2; |
| | | ts_uint nei,neip,neim; |
| | | ts_uint i,j; |
| | | ts_double oldenergy, delta_energy, dvol=0.0; |
| | | 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; |
| | |
| | | oldenergy+=it->xk* it->energy; |
| | | //Neigbours of k, it, km, kp don't change its energy. |
| | | |
| | | if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){dvol = -lm->volume - lp->volume;} |
| | | |
| | | 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); |
| | | */ |
| | |
| | | //Neigbours of k, it, km, kp don't change its energy. |
| | | |
| | | delta_energy-=oldenergy; |
| | | if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){ |
| | | 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;j<orig_vtx[i]->neigh_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;j<orig_vtx[i]->neigh_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){ |
| | |
| | | /* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */ |
| | | // fprintf(stderr,"SUCCESS!!!\n"); |
| | | |
| | | if(vesicle->tape->constvolswitch == 1){ |
| | | 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); |