It seems bondflip is fixed. Before 'for' loops I had to set j=0 in vertex.c...

Samo Penic

2012-07-10 e19e790e95f14ca69a7ce9c5e45d815fe21df36e

 src/vertexmove.c

@@ -16,16 +16,15 @@
*rn){
    ts_uint i;
    ts_double dist;
    ts_vertex *tvtx=(ts_vertex *)calloc(1,sizeof(ts_vertex));
//   tvtx->data=init_vertex_data();
    ts_bool retval; 
    ts_uint cellidx; 
    ts_double xold,yold,zold;
    ts_double delta_energy,oenergy;
    ts_vertex *ovtx;
    ts_vertex *tvtx=(ts_vertex *)calloc(1,sizeof(ts_vertex));

    //randomly we move the temporary vertex
    tvtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
   tvtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
    tvtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
    tvtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);
    //check we if some length to neighbours are too much
@@ -33,16 +32,17 @@
        dist=vtx_distance_sq(tvtx,vtx->neigh[i]);
        if(dist<1.0 || dist>vesicle->dmax) {
      vtx_free(tvtx);
//   fprintf(stderr,"Fail 1, dist=%f, vesicle->dmax=%f\n", dist, vesicle->dmax);
      return TS_FAIL;
      }
    }
//fprintf(stderr,"Was here!\n");
    //self avoidance check with distant vertices
     cellidx=vertex_self_avoidance(vesicle, tvtx);
    //check occupation number
     retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx,tvtx);
    if(retval==TS_FAIL){
   vtx_free(tvtx);
//   fprintf(stderr,"Fail 2\n");
        return TS_FAIL;
    } 
    
@@ -68,7 +68,7 @@
        energy_vertex(vtx->neigh[i]);
        delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
    }
//    fprintf(stderr, "DE=%f\n",delta_energy);
//   fprintf(stderr, "DE=%f\n",delta_energy);
    //MONTE CARLOOOOOOOO
    if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
@@ -101,7 +101,7 @@
    //END MONTE CARLOOOOOOO

    //TODO: change cell occupation if necessary!

//   fprintf(stderr,"Success!!\n");
    free(ovtx->bond_length);
    free(ovtx->bond_length_dual);
    free(ovtx);