diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp index 8cf770a2b0..33f4f072e7 100644 --- a/src/BOCS/fix_bocs.cpp +++ b/src/BOCS/fix_bocs.cpp @@ -100,8 +100,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) : omega_mass_flag = 0; etap_mass_flag = 0; flipflag = 1; - dipole_flag = 0; - dlm_flag = 0; tcomputeflag = 0; pcomputeflag = 0; @@ -264,13 +262,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) : if (p_flag[2] && domain->zperiodic == 0) error->all(FLERR,"Cannot use fix bocs on a non-periodic dimension"); - if (dipole_flag) { - if (!atom->sphere_flag) - error->all(FLERR,"Using update dipole flag requires atom style sphere"); - if (!atom->mu_flag) - error->all(FLERR,"Using update dipole flag requires atom attribute mu"); - } - if ((tstat_flag && t_period <= 0.0) || (p_flag[0] && p_period[0] <= 0.0) || (p_flag[1] && p_period[1] <= 0.0) || diff --git a/src/BOCS/fix_bocs.h b/src/BOCS/fix_bocs.h index 71fbc273d8..af221fedb3 100644 --- a/src/BOCS/fix_bocs.h +++ b/src/BOCS/fix_bocs.h @@ -129,8 +129,6 @@ class FixBocs : public Fix { int eta_mass_flag; // 1 if eta_mass updated, 0 if not. int omega_mass_flag; // 1 if omega_mass updated, 0 if not. int etap_mass_flag; // 1 if etap_mass updated, 0 if not. - int dipole_flag; // 1 if dipole is updated, 0 if not. - int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not int scaleyz; // 1 if yz scaled with lz int scalexz; // 1 if xz scaled with lz diff --git a/src/BPM/fix_nve_bpm_sphere.cpp b/src/BPM/fix_nve_bpm_sphere.cpp index ceab07822e..98595c6ebc 100644 --- a/src/BPM/fix_nve_bpm_sphere.cpp +++ b/src/BPM/fix_nve_bpm_sphere.cpp @@ -28,7 +28,7 @@ using namespace MathExtra; FixNVEBPMSphere::FixNVEBPMSphere(LAMMPS *_lmp, int narg, char **arg) : FixNVE(_lmp, narg, arg) { - if (narg < 3) error->all(FLERR, "Illegal fix nve/bpm/sphere command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/bpm/sphere", error); time_integrate = 1; @@ -45,7 +45,7 @@ FixNVEBPMSphere::FixNVEBPMSphere(LAMMPS *_lmp, int narg, char **arg) : FixNVE(_l error->all(FLERR, "Fix nve/bpm/sphere disc requires 2d simulation"); iarg++; } else - error->all(FLERR, "Illegal fix nve/bpm/sphere command"); + error->all(FLERR, "Illegal fix nve/bpm/sphere keyword {}", arg[iarg]); } inv_inertia = 1.0 / inertia; diff --git a/src/BROWNIAN/fix_brownian_base.cpp b/src/BROWNIAN/fix_brownian_base.cpp index b2e89a096a..508ce4d1c6 100644 --- a/src/BROWNIAN/fix_brownian_base.cpp +++ b/src/BROWNIAN/fix_brownian_base.cpp @@ -204,7 +204,7 @@ FixBrownianBase::~FixBrownianBase() delete[] gamma_r_invsqrt; } - if (dipole_flag) { delete[] dipole_body; } + if (dipole_flag) delete[] dipole_body; delete rng; } diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp index 220a3b9735..8bfeb76adc 100644 --- a/src/BROWNIAN/fix_brownian_sphere.cpp +++ b/src/BROWNIAN/fix_brownian_sphere.cpp @@ -36,10 +36,10 @@ FixBrownianSphere::FixBrownianSphere(LAMMPS *lmp, int narg, char **arg) : FixBrownianBase(lmp, narg, arg) { if (gamma_t_eigen_flag || gamma_r_eigen_flag) { - error->all(FLERR, "Illegal fix brownian command."); + error->all(FLERR, "Illegal fix brownian/sphere command."); } - if (!gamma_t_flag || !gamma_r_flag) { error->all(FLERR, "Illegal fix brownian command."); } + if (!gamma_t_flag || !gamma_r_flag) error->all(FLERR, "Illegal fix brownian/sphere command."); if (!atom->mu_flag) error->all(FLERR, "Fix brownian/sphere requires atom attribute mu"); if (!atom->sphere_flag) error->all(FLERR, "Fix brownian/sphere requires atom style sphere"); } diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp index ccf7796bfd..505baf78d3 100644 --- a/src/EXTRA-FIX/fix_npt_cauchy.cpp +++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp @@ -91,7 +91,6 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) : omega_mass_flag = 0; etap_mass_flag = 0; flipflag = 1; - dlm_flag = 0; tcomputeflag = 0; pcomputeflag = 0; diff --git a/src/EXTRA-FIX/fix_npt_cauchy.h b/src/EXTRA-FIX/fix_npt_cauchy.h index 43a944acb4..4a738e48ab 100644 --- a/src/EXTRA-FIX/fix_npt_cauchy.h +++ b/src/EXTRA-FIX/fix_npt_cauchy.h @@ -117,8 +117,6 @@ class FixNPTCauchy : public Fix { int eta_mass_flag; // 1 if eta_mass updated, 0 if not. int omega_mass_flag; // 1 if omega_mass updated, 0 if not. int etap_mass_flag; // 1 if etap_mass updated, 0 if not. - int dipole_flag; // 1 if dipole is updated, 0 if not. - int dlm_flag; // 1 if using the DLM rotational integrator, 0 if not int scaleyz; // 1 if yz scaled with lz int scalexz; // 1 if xz scaled with lz diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp index 310fdb5a41..35bd6fb3e0 100644 --- a/src/GRANULAR/compute_contact_atom.cpp +++ b/src/GRANULAR/compute_contact_atom.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -67,10 +66,10 @@ ComputeContactAtom::~ComputeContactAtom() void ComputeContactAtom::init() { if (force->pair == nullptr) - error->all(FLERR,"Compute contact/atom requires a pair style be defined"); + error->all(FLERR, "Compute contact/atom requires a pair style be defined"); if (modify->get_compute_by_style("contact/atom").size() > 1 && comm->me == 0) - error->warning(FLERR,"More than one compute contact/atom"); + error->warning(FLERR, "More than one compute contact/atom"); // need an occasional neighbor list @@ -88,10 +87,10 @@ void ComputeContactAtom::init_list(int /*id*/, NeighList *ptr) void ComputeContactAtom::compute_peratom() { - int i,j,ii,jj,inum,jnum; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - double radi,radsum,radsumsq; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, inum, jnum; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; + double radi, radsum, radsumsq; + int *ilist, *jlist, *numneigh, **firstneigh; invoked_peratom = update->ntimestep; @@ -100,7 +99,7 @@ void ComputeContactAtom::compute_peratom() if (atom->nmax > nmax) { memory->destroy(contact); nmax = atom->nmax; - memory->create(contact,nmax,"contact/atom:contact"); + memory->create(contact, nmax, "contact/atom:contact"); vector_atom = contact; } @@ -130,7 +129,7 @@ void ComputeContactAtom::compute_peratom() i = ilist[ii]; // Only proceed if i is either part of the compute group or will contribute to contacts - if (! (mask[i] & groupbit) && ! (mask[i] & jgroupbit)) continue; + if (!(mask[i] & groupbit) && !(mask[i] & jgroupbit)) continue; xtmp = x[i][0]; ytmp = x[i][1]; @@ -146,7 +145,7 @@ void ComputeContactAtom::compute_peratom() // Only tally for atoms in compute group (groupbit) if neighbor is in group2 (jgroupbit) update_i_flag = (mask[i] & groupbit) && (mask[j] & jgroupbit); update_j_flag = (mask[j] & groupbit) && (mask[i] & jgroupbit); - if (! update_i_flag && ! update_j_flag) continue; + if (!update_i_flag && !update_j_flag) continue; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; @@ -170,12 +169,11 @@ void ComputeContactAtom::compute_peratom() int ComputeContactAtom::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; last = first + n; - for (i = first; i < last; i++) - buf[m++] = contact[i]; + for (i = first; i < last; i++) buf[m++] = contact[i]; return m; } @@ -183,7 +181,7 @@ int ComputeContactAtom::pack_reverse_comm(int n, int first, double *buf) void ComputeContactAtom::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; for (i = 0; i < n; i++) { @@ -198,6 +196,6 @@ void ComputeContactAtom::unpack_reverse_comm(int n, int *list, double *buf) double ComputeContactAtom::memory_usage() { - double bytes = (double)nmax * sizeof(double); + double bytes = (double) nmax * sizeof(double); return bytes; } diff --git a/src/GRANULAR/fix_damping_cundall.cpp b/src/GRANULAR/fix_damping_cundall.cpp index cf17e91050..1b12ad59e5 100644 --- a/src/GRANULAR/fix_damping_cundall.cpp +++ b/src/GRANULAR/fix_damping_cundall.cpp @@ -42,7 +42,7 @@ FixDampingCundall::FixDampingCundall(LAMMPS *_lmp, int narg, char **arg) : if (!atom->sphere_flag) error->all(FLERR, "Fix damping/cundall requires atom style sphere"); - if (narg < 5) error->all(FLERR, "Illegal fix damping/cundall command"); + if (narg < 5) utils::missing_cmd_args(FLERR, "fix damping/cundall", error); gamma_lin = utils::numeric(FLERR, arg[3], false, lmp); gamma_ang = utils::numeric(FLERR, arg[4], false, lmp); diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 550d2e17db..afdcc417c6 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -55,7 +55,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(nullptr), tstr(nullptr), history_one(nullptr), fix_rigid(nullptr), mass_rigid(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal fix wall/gran command"); + if (narg < 4) utils::missing_cmd_args(FLERR,"fix wall/gran", error); if (!atom->sphere_flag) error->all(FLERR,"Fix wall/gran requires atom style sphere"); @@ -110,7 +110,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) : model->limit_damping = 1; iarg += 1; } else { - error->all(FLERR, "Illegal fix wall/gran command"); + error->all(FLERR, "Unknown fix wall/gran keyword {}", arg[iarg]); } } } @@ -281,8 +281,8 @@ FixWallGran::~FixWallGran() // delete local storage delete model; - delete [] tstr; - delete [] idregion; + delete[] tstr; + delete[] idregion; memory->destroy(history_one); memory->destroy(mass_rigid); } diff --git a/src/KOKKOS/fix_wall_gran_old.cpp b/src/KOKKOS/fix_wall_gran_old.cpp index 8c02e6146d..24daca5dc2 100644 --- a/src/KOKKOS/fix_wall_gran_old.cpp +++ b/src/KOKKOS/fix_wall_gran_old.cpp @@ -81,7 +81,7 @@ FixWallGranOld::FixWallGranOld(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[3],"hooke/history") == 0) pairstyle = HOOKE_HISTORY; else if (strcmp(arg[3],"hertz/history") == 0) pairstyle = HERTZ_HISTORY; else if (strcmp(arg[3],"granular") == 0) pairstyle = GRANULAR; - else error->all(FLERR,"Invalid fix wall/gran interaction style"); + else error->all(FLERR,"Invalid fix {} interaction style: {}", style, arg[3]); use_history = restart_peratom = 1; if (pairstyle == HOOKE) use_history = restart_peratom = 0; diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 8769c316d9..35fe1dccc9 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -60,13 +60,10 @@ AtomVecSphere::AtomVecSphere(LAMMPS *lmp) : AtomVec(lmp) void AtomVecSphere::process_args(int narg, char **arg) { - if (narg != 0 && narg != 1) error->all(FLERR, "Illegal atom_style sphere command"); + if (narg > 1) error->all(FLERR, "Illegal atom_style sphere command"); radvary = 0; - if (narg == 1) { - radvary = utils::numeric(FLERR, arg[0], true, lmp); - if (radvary < 0 || radvary > 1) error->all(FLERR, "Illegal atom_style sphere command"); - } + if (narg == 1) radvary = utils::logical(FLERR, arg[0], true, lmp); // dynamic particle radius and mass must be communicated every step diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 35bffb24fa..073c2fd519 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -46,8 +46,8 @@ using namespace FixConst; enum { NOBIAS, BIAS }; enum { CONSTANT, EQUAL, ATOM }; -#define SINERTIA 0.4 // moment of inertia prefactor for sphere -#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid +static constexpr double SINERTIA = 0.4; // moment of inertia prefactor for sphere +static constexpr double EINERTIA = 0.2; // moment of inertia prefactor for ellipsoid /* ---------------------------------------------------------------------- */ @@ -789,7 +789,7 @@ void FixLangevin::compute_target() if (tstyle == EQUAL) { t_target = input->variable->compute_equal(tvar); if (t_target < 0.0) - error->one(FLERR,"Fix langevin variable returned negative temperature"); + error->one(FLERR, "Fix langevin variable returned negative temperature"); tsqrt = sqrt(t_target); } else { if (atom->nmax > maxatom2) { @@ -801,8 +801,7 @@ void FixLangevin::compute_target() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) if (tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); + error->one(FLERR, "Fix langevin variable returned negative temperature"); } modify->addstep_compute(update->ntimestep + 1); } diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index da9ee757d9..821849c2e3 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -38,7 +38,7 @@ enum { LJ93, LJ126, LJ1043, COLLOID, HARMONIC, MORSE }; FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) { - if (narg < 8) error->all(FLERR, "Illegal fix wall/region command"); + if (narg < 8) utils::missing_cmd_args(FLERR, "fix wall/region", error); scalar_flag = 1; vector_flag = 1; @@ -70,12 +70,12 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[4], "morse") == 0) style = MORSE; else - error->all(FLERR, "Illegal fix wall/region command"); + error->all(FLERR, "Unknown fix wall/region style {}", arg[4]); if (style != COLLOID) dynamic_group_allow = 1; if (style == MORSE) { - if (narg != 9) error->all(FLERR, "Illegal fix wall/region command"); + if (narg != 9) error->all(FLERR, "Illegal fix wall/region morse command"); epsilon = utils::numeric(FLERR, arg[5], false, lmp); alpha = utils::numeric(FLERR, arg[6], false, lmp);