From 01a54723d7fc21d0c9d04c226e6521bddee13930 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Dec 2022 23:40:31 -0500 Subject: [PATCH] more iwyu updates --- src/AMOEBA/amoeba_charge_transfer.cpp | 1 - src/AMOEBA/amoeba_convolution.cpp | 4 +++- src/AMOEBA/amoeba_file.cpp | 3 --- src/AMOEBA/amoeba_induce.cpp | 3 --- src/AMOEBA/amoeba_multipole.cpp | 3 --- src/AMOEBA/amoeba_polar.cpp | 2 -- src/AMOEBA/amoeba_repulsion.cpp | 1 - src/AMOEBA/amoeba_utils.cpp | 1 - src/AMOEBA/improper_amoeba.cpp | 1 - src/AMOEBA/pair_amoeba.cpp | 7 +------ src/BPM/atom_vec_bpm_sphere.cpp | 1 - src/BPM/bond_bpm.cpp | 2 -- src/BPM/bond_bpm.h | 2 -- src/BPM/compute_nbond_atom.cpp | 6 +----- src/BPM/fix_nve_bpm_sphere.cpp | 3 --- src/ELECTRODE/fix_electrode_conp.cpp | 8 +++++--- src/ELECTRODE/fix_electrode_conp.h | 1 - src/ELECTRODE/fix_electrode_thermo.cpp | 1 - src/ELECTRODE/slab_2d.cpp | 2 -- src/ELECTRODE/slab_dipole.cpp | 1 - src/ELECTRODE/wire_dipole.cpp | 1 - src/EXTRA-COMPUTE/compute_basal_atom.cpp | 1 - src/EXTRA-COMPUTE/compute_born_matrix.cpp | 2 -- src/EXTRA-COMPUTE/compute_stress_cartesian.cpp | 1 - src/EXTRA-COMPUTE/compute_stress_cylinder.cpp | 2 -- src/EXTRA-COMPUTE/compute_stress_spherical.cpp | 4 ---- src/EXTRA-FIX/fix_ave_correlate_long.cpp | 1 - src/EXTRA-FIX/fix_viscous_sphere.cpp | 2 -- src/EXTRA-MOLECULE/dihedral_nharmonic.cpp | 1 - src/FEP/compute_fep_ta.cpp | 1 - src/STUBS/mpi.cpp | 7 +++---- src/create_bonds.cpp | 1 - src/fix_bond_history.h | 1 + src/fix_nve.cpp | 1 - src/fix_update_special_bonds.cpp | 1 - src/info.cpp | 2 ++ src/pair_zero.cpp | 1 - src/platform.cpp | 2 ++ src/read_data.cpp | 1 + src/region_ellipsoid.cpp | 1 - src/reset_atoms_image.cpp | 1 - src/timer.cpp | 1 + 42 files changed, 20 insertions(+), 69 deletions(-) diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp index 3072d90970..718d5c5b22 100644 --- a/src/AMOEBA/amoeba_charge_transfer.cpp +++ b/src/AMOEBA/amoeba_charge_transfer.cpp @@ -15,7 +15,6 @@ #include "pair_amoeba.h" #include "atom.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp index e3d5800ce5..ce466a6ed1 100644 --- a/src/AMOEBA/amoeba_convolution.cpp +++ b/src/AMOEBA/amoeba_convolution.cpp @@ -21,7 +21,9 @@ #include "memory.h" #include "neighbor.h" #include "remap_wrap.h" -#include "update.h" + +#include +#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp index af47f04fb5..6bf961cdab 100644 --- a/src/AMOEBA/amoeba_file.cpp +++ b/src/AMOEBA/amoeba_file.cpp @@ -17,14 +17,11 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "force.h" #include "memory.h" -#include "utils.h" #include "tokenizer.h" #include #include -#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index 3fb3e7c705..a6724e2bb7 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -19,16 +19,13 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "fft3d_wrap.h" #include "fix_store_peratom.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "my_page.h" #include "neigh_list.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp index e40d368f0c..f58395aa1c 100644 --- a/src/AMOEBA/amoeba_multipole.cpp +++ b/src/AMOEBA/amoeba_multipole.cpp @@ -18,14 +18,11 @@ #include "atom.h" #include "comm.h" #include "domain.h" -#include "fft3d_wrap.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "neigh_list.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp index 9342b6213d..4d143c7a22 100644 --- a/src/AMOEBA/amoeba_polar.cpp +++ b/src/AMOEBA/amoeba_polar.cpp @@ -18,10 +18,8 @@ #include "atom.h" #include "comm.h" #include "domain.h" -#include "fft3d_wrap.h" #include "math_const.h" #include "math_special.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp index 30e9a8635e..789674bb8d 100644 --- a/src/AMOEBA/amoeba_repulsion.cpp +++ b/src/AMOEBA/amoeba_repulsion.cpp @@ -16,7 +16,6 @@ #include "atom.h" #include "comm.h" -#include "memory.h" #include "neigh_list.h" #include diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp index 6f15150040..5a4057930c 100644 --- a/src/AMOEBA/amoeba_utils.cpp +++ b/src/AMOEBA/amoeba_utils.cpp @@ -15,7 +15,6 @@ #include "pair_amoeba.h" #include "atom.h" -#include "comm.h" #include "domain.h" #include "error.h" #include "fix_store_peratom.h" diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp index 44f42d9964..b1e403da78 100644 --- a/src/AMOEBA/improper_amoeba.cpp +++ b/src/AMOEBA/improper_amoeba.cpp @@ -22,7 +22,6 @@ #include "memory.h" #include "neighbor.h" #include "pair.h" -#include "update.h" #include diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 652d570019..91febc611e 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -19,25 +19,20 @@ #include "comm.h" #include "domain.h" #include "error.h" -#include "fft3d_wrap.h" #include "fix.h" #include "fix_store_peratom.h" #include "force.h" -#include "gridcomm.h" #include "group.h" #include "math_special.h" #include "memory.h" #include "modify.h" #include "my_page.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "update.h" -#include "utils.h" -#include +#include #include -#include using namespace LAMMPS_NS; diff --git a/src/BPM/atom_vec_bpm_sphere.cpp b/src/BPM/atom_vec_bpm_sphere.cpp index f0cac301f4..3d2ced5429 100644 --- a/src/BPM/atom_vec_bpm_sphere.cpp +++ b/src/BPM/atom_vec_bpm_sphere.cpp @@ -20,7 +20,6 @@ #include "fix_adapt.h" #include "math_const.h" #include "modify.h" -#include "utils.h" #include diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index 7772e13fe5..e745349859 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -25,8 +25,6 @@ #include "modify.h" #include "update.h" -#include - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ diff --git a/src/BPM/bond_bpm.h b/src/BPM/bond_bpm.h index feebbdb2b2..cc2e46d5d3 100644 --- a/src/BPM/bond_bpm.h +++ b/src/BPM/bond_bpm.h @@ -16,8 +16,6 @@ #include "bond.h" -#include - namespace LAMMPS_NS { class BondBPM : public Bond { diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index f63bbf69e5..4f0fc4c3f0 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -15,12 +15,8 @@ #include "atom.h" #include "comm.h" -#include "error.h" #include "force.h" #include "memory.h" -#include "update.h" - -#include using namespace LAMMPS_NS; @@ -29,7 +25,7 @@ using namespace LAMMPS_NS; ComputeNBondAtom::ComputeNBondAtom(LAMMPS *_lmp, int narg, char **arg) : Compute(_lmp, narg, arg), nbond(nullptr) { - if (narg < 3) error->all(FLERR, "Illegal compute nbond/atom command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "compute nbond/atom", error); peratom_flag = 1; size_peratom_cols = 0; diff --git a/src/BPM/fix_nve_bpm_sphere.cpp b/src/BPM/fix_nve_bpm_sphere.cpp index cf57092ca5..ceab07822e 100644 --- a/src/BPM/fix_nve_bpm_sphere.cpp +++ b/src/BPM/fix_nve_bpm_sphere.cpp @@ -14,13 +14,10 @@ #include "fix_nve_bpm_sphere.h" #include "atom.h" -#include "atom_vec.h" #include "domain.h" #include "error.h" -#include "force.h" #include "math_extra.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index da6d16819e..a52fb2ee26 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -20,7 +20,6 @@ #include "atom.h" #include "citeme.h" #include "comm.h" -#include "compute.h" #include "domain.h" #include "electrode_accel_interface.h" #include "electrode_math.h" @@ -37,12 +36,15 @@ #include "neigh_request.h" #include "neighbor.h" #include "pair.h" -#include "pointers.h" #include "text_file_reader.h" #include "variable.h" +#include #include -#include +#include +#include +#include +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h index 02e4e35c42..e7490dbc70 100644 --- a/src/ELECTRODE/fix_electrode_conp.h +++ b/src/ELECTRODE/fix_electrode_conp.h @@ -29,7 +29,6 @@ FixStyle(electrode/conp, FixElectrodeConp); #include "electrode_accel_interface.h" #include "fix.h" -#include #include #include #include diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp index 3bdf446f53..23ecba9eef 100644 --- a/src/ELECTRODE/fix_electrode_thermo.cpp +++ b/src/ELECTRODE/fix_electrode_thermo.cpp @@ -20,7 +20,6 @@ #include "atom.h" #include "error.h" #include "fix_electrode_conp.h" -#include "force.h" #include "input.h" #include "random_mars.h" #include "update.h" diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp index dac6001f9b..dbf7549b26 100644 --- a/src/ELECTRODE/slab_2d.cpp +++ b/src/ELECTRODE/slab_2d.cpp @@ -18,12 +18,10 @@ #include "slab_2d.h" #include "atom.h" -#include "comm.h" #include "domain.h" #include "force.h" #include "kspace.h" #include "math_const.h" -#include "memory.h" using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp index 773d2a6bd6..4d73e18662 100644 --- a/src/ELECTRODE/slab_dipole.cpp +++ b/src/ELECTRODE/slab_dipole.cpp @@ -18,7 +18,6 @@ #include "slab_dipole.h" #include "atom.h" -#include "comm.h" #include "domain.h" #include "force.h" #include "kspace.h" diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp index fc9cbc7014..5a3e3d976a 100644 --- a/src/ELECTRODE/wire_dipole.cpp +++ b/src/ELECTRODE/wire_dipole.cpp @@ -19,7 +19,6 @@ #include "atom.h" #include "comm.h" -#include "domain.h" #include "force.h" #include "math_const.h" diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index 90f5c8a33e..b149746fb4 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -31,7 +31,6 @@ #include "update.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index 8ad808c2f3..4eecbbfa14 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -33,10 +33,8 @@ #include "modify.h" #include "molecule.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" -#include "universe.h" #include "update.h" #include diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index b33f58798f..eb93a31655 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -20,7 +20,6 @@ #include "error.h" #include "force.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" #include "neighbor.h" #include "pair.h" diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp index c5fc68f258..f445b258b1 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp @@ -21,7 +21,6 @@ #include "math_const.h" #include "math_special.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" #include "neighbor.h" #include "pair.h" @@ -29,7 +28,6 @@ #include #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp index c8608e265a..6a6ec4745f 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -19,19 +19,15 @@ #include "domain.h" #include "error.h" #include "force.h" -#include "lattice.h" #include "math_const.h" #include "math_special.h" #include "memory.h" -#include "modify.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "pair.h" #include "update.h" #include -#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 3667cd3a20..a44d6414f7 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -36,7 +36,6 @@ #include "update.h" #include "variable.h" -#include #include using namespace LAMMPS_NS; diff --git a/src/EXTRA-FIX/fix_viscous_sphere.cpp b/src/EXTRA-FIX/fix_viscous_sphere.cpp index 14bb03d1aa..5b4dd72231 100644 --- a/src/EXTRA-FIX/fix_viscous_sphere.cpp +++ b/src/EXTRA-FIX/fix_viscous_sphere.cpp @@ -14,11 +14,9 @@ #include "fix_viscous_sphere.h" #include "atom.h" -#include "comm.h" #include "error.h" #include "input.h" #include "memory.h" -#include "modify.h" #include "respa.h" #include "update.h" #include "variable.h" diff --git a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp index 8e4d1033fe..206ad4f3ad 100644 --- a/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp +++ b/src/EXTRA-MOLECULE/dihedral_nharmonic.cpp @@ -25,7 +25,6 @@ #include "force.h" #include "memory.h" #include "neighbor.h" -#include "domain.h" #include diff --git a/src/FEP/compute_fep_ta.cpp b/src/FEP/compute_fep_ta.cpp index 9782835945..786bf53bfa 100644 --- a/src/FEP/compute_fep_ta.cpp +++ b/src/FEP/compute_fep_ta.cpp @@ -30,7 +30,6 @@ #include "kspace.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "pair.h" #include "timer.h" #include "update.h" diff --git a/src/STUBS/mpi.cpp b/src/STUBS/mpi.cpp index 26c918158e..53b83236ba 100644 --- a/src/STUBS/mpi.cpp +++ b/src/STUBS/mpi.cpp @@ -17,10 +17,9 @@ #include "../version.h" -#include -#include -#include -#include +#include +#include +#include #if defined(_WIN32) #define WIN32_LEAN_AND_MEAN diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 3b36f45500..c6d3f1838e 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -26,7 +26,6 @@ #include "force.h" #include "group.h" #include "neigh_list.h" -#include "neigh_request.h" #include "neighbor.h" #include "special.h" diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index c9658acbd7..fafcf52bd9 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -23,6 +23,7 @@ FixStyle(BOND_HISTORY,FixBondHistory); #include "fix.h" #include +#include namespace LAMMPS_NS { diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index af87eb42d8..30c1f24867 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -15,7 +15,6 @@ #include "fix_nve.h" #include "atom.h" -#include "error.h" #include "force.h" #include "respa.h" #include "update.h" diff --git a/src/fix_update_special_bonds.cpp b/src/fix_update_special_bonds.cpp index b96b079846..46e7eac699 100644 --- a/src/fix_update_special_bonds.cpp +++ b/src/fix_update_special_bonds.cpp @@ -19,7 +19,6 @@ #include "force.h" #include "modify.h" #include "neigh_list.h" -#include "neighbor.h" #include "pair.h" #include diff --git a/src/info.cpp b/src/info.cpp index 92ae524239..cd1b2eddf6 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -63,7 +63,9 @@ #endif #if defined(__linux__) +#include #include +#include #endif namespace LAMMPS_NS { diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index 3e4785b2fb..c62479d1c4 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -21,7 +21,6 @@ #include "comm.h" #include "error.h" #include "memory.h" -#include "neigh_list.h" #include "neighbor.h" #include diff --git a/src/platform.cpp b/src/platform.cpp index 2d9c3aa6a8..861e3d7722 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -16,6 +16,8 @@ * the "utils" namespace with convenience and utility functions. */ #include "platform.h" + +#include "fmt/format.h" #include "text_file_reader.h" #include "utils.h" diff --git a/src/read_data.cpp b/src/read_data.cpp index 5317a4217a..9d9d7139a5 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -41,6 +41,7 @@ #include #include +#include #include using namespace LAMMPS_NS; diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp index a84bb61242..9a3b77bd8f 100644 --- a/src/region_ellipsoid.cpp +++ b/src/region_ellipsoid.cpp @@ -16,7 +16,6 @@ #include "domain.h" #include "error.h" #include "input.h" -#include "update.h" #include "variable.h" #include diff --git a/src/reset_atoms_image.cpp b/src/reset_atoms_image.cpp index 5f02ced963..56a1bf9f99 100644 --- a/src/reset_atoms_image.cpp +++ b/src/reset_atoms_image.cpp @@ -25,7 +25,6 @@ #include "variable.h" #include -#include using namespace LAMMPS_NS; diff --git a/src/timer.cpp b/src/timer.cpp index 23f060491e..5bc397714a 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -18,6 +18,7 @@ #include "fmt/chrono.h" #include +#include using namespace LAMMPS_NS;