Debugged so it does not segfaults. It seems it keeps volume constant in one timestep, but it fails to do so after inner loop.
| | |
| | | |
| | | if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){dvol = -lm->volume - lp->volume;} |
| | | |
| | | /* 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); |
| | | |
| | |
| | | } |
| | | |
| | | if(vesicle->tape->constvolswitch == 1){ |
| | | retval=constvolume(vesicle, it, dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup); |
| | | 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++){ |
| | |
| | | free(bck_bond); |
| | | return TS_FAIL; |
| | | } |
| | | |
| | | delta_energy+=delta_energy_cv; |
| | | } |
| | | |
| | |
| | | free(bck_bond); |
| | | |
| | | // fprintf(stderr,"Restoration complete!!!\n"); |
| | | // vesicle_volume(vesicle); |
| | | // fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume); |
| | | |
| | | return TS_FAIL; |
| | | } |
| | |
| | | } |
| | | free(bck_bond); |
| | | |
| | | // vesicle_volume(vesicle); |
| | | // fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume); |
| | | return TS_SUCCESS; |
| | | } |
| | | |
| | |
| | | |
| | | #Constant volume constraint (0 disable constant volume, 1 enable) |
| | | constvolswitch=1 |
| | | constvolprecision=1e-16 |
| | | constvolprecision=1e-14 |
| | | |
| | | |
| | | ####### Polymer (brush) definitions ########### |
| | |
| | | //find a bond and return a pointer to a bond... |
| | | //call single_bondflip_timestep... |
| | | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| | | retval=TS_FAIL; |
| | | if(retval==TS_SUCCESS) bfsrcnt++; |
| | | } |
| | | |
| | |
| | | constvolumerestore(constvol_vtx_moved,constvol_vtx_backup); |
| | | } |
| | | // fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z); |
| | | // vesicle_volume(vesicle); |
| | | // fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume); |
| | | return TS_FAIL; |
| | | } |
| | | } |
| | |
| | | } |
| | | // if(oldcellidx); |
| | | //END MONTE CARLOOOOOOO |
| | | // vesicle_volume(vesicle); |
| | | // fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume); |
| | | return TS_SUCCESS; |
| | | } |
| | | |