Debugged so it does not segfaults. It seems it keeps volume constant in one...

Samo Penic

2014-04-30 dd5acac9147ee4e7a5b90f26953c19497626b945

Debugged so it does not segfaults. It seems it keeps volume constant in one timestep, but it fails to do so after inner loop.

 src/bondflip.c

@@ -170,6 +170,10 @@
  //Neigbours of k, it, km, kp don't change its energy.

    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);
@@ -190,32 +194,31 @@
    }

    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++){
//            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;
            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;
        }

        delta_energy+=delta_energy_cv;
    }

@@ -263,6 +266,8 @@
        free(bck_bond);

//        fprintf(stderr,"Restoration complete!!!\n");
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);

        return TS_FAIL;
        }
@@ -288,6 +293,8 @@
    }
    free(bck_bond);

//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
    return TS_SUCCESS;
}


 src/tape

@@ -18,7 +18,7 @@

#Constant volume constraint (0 disable constant volume, 1 enable)
constvolswitch=1
constvolprecision=1e-16
constvolprecision=1e-14


####### Polymer (brush) definitions ###########

 src/timestep.c

@@ -105,7 +105,6 @@
        //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++;        
    }


 src/vertexmove.c

@@ -174,6 +174,8 @@
        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; 
    }
}
@@ -192,6 +194,8 @@
    }
//    if(oldcellidx);
    //END MONTE CARLOOOOOOO
//    vesicle_volume(vesicle);
//    fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
    return TS_SUCCESS;
}