diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 89c90fb58c..9fc46a89d1 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -133,6 +133,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) : corigin_user[cdim2] = force->numeric(FLERR,arg[iarg+1]); cradmin_user = force->numeric(FLERR,arg[iarg+2]); cradmax_user = force->numeric(FLERR,arg[iarg+3]); + ncbin = force->inumeric(FLERR,arg[iarg+4]); iarg += 5; @@ -423,8 +424,8 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) : } else { corigin_user[cdim1] *= xscale; corigin_user[cdim2] *= yscale; - cradmin_user *= zscale; - cradmax_user *= zscale; + cradmin_user *= xscale; + cradmax_user *= xscale; } } } @@ -1320,10 +1321,9 @@ int ComputeChunkAtom::setup_cylinder_bins() // lamda2x works for either orthogonal or triclinic if (scaleflag == REDUCED) { - corigin_user[dim[0]] = 0.5; // unused 3rd coord for axis dim domain->lamda2x(corigin_user,corigin); - cradmin = sradmin_user * (domain->boxhi[cdim1]-domain->boxlo[cdim1]); - cradmax = sradmax_user * (domain->boxhi[cdim1]-domain->boxlo[cdim1]); + cradmin = cradmin_user * (domain->boxhi[cdim1]-domain->boxlo[cdim1]); + cradmax = cradmax_user * (domain->boxhi[cdim1]-domain->boxlo[cdim1]); } else { corigin[cdim1] = corigin_user[cdim1]; corigin[cdim2] = corigin_user[cdim2]; @@ -1408,7 +1408,7 @@ void ComputeChunkAtom::bin_volumes() if (scaleflag == REDUCED) prd = domain->prd_lamda; else prd = domain->prd; double slabthick = domain->prd[dim[0]] * delta[0]/prd[dim[0]]; - + // area lo/hi of concentric circles in radial direction int iradbin; diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index bbfa1625ee..c1609ff6bc 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -75,8 +75,8 @@ class ComputeChunkAtom : public Compute { // cylindrical spatial bins - double corigin_user[2]; - double corigin[2]; + double corigin_user[3]; + double corigin[3]; double cradmin_user,cradmax_user; double cradmin,cradmax,cinvrad; int cdim1,cdim2;