diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp index 0c2166d8c8..1528ea348f 100644 --- a/src/AMOEBA/amoeba_charge_transfer.cpp +++ b/src/AMOEBA/amoeba_charge_transfer.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -12,10 +13,12 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include + #include "atom.h" -#include "neigh_list.h" #include "memory.h" +#include "neigh_list.h" + +#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp index ea6b9d5293..9d08dd6e79 100644 --- a/src/AMOEBA/amoeba_convolution.cpp +++ b/src/AMOEBA/amoeba_convolution.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -12,14 +13,15 @@ ------------------------------------------------------------------------- */ #include "amoeba_convolution.h" -#include "domain.h" + #include "comm.h" -#include "update.h" -#include "neighbor.h" +#include "domain.h" #include "fft3d_wrap.h" -#include "remap_wrap.h" #include "gridcomm.h" #include "memory.h" +#include "neighbor.h" +#include "remap_wrap.h" +#include "update.h" using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h index 9f6bb27b74..d7c4f9fbd7 100644 --- a/src/AMOEBA/amoeba_convolution.h +++ b/src/AMOEBA/amoeba_convolution.h @@ -81,7 +81,5 @@ class AmoebaConvolution : protected Pointers { void debug_scalar(int, const char *); void debug_file(int, const char *); }; - } // namespace LAMMPS_NS - #endif diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp index febc475322..4005c3b1bd 100644 --- a/src/AMOEBA/amoeba_dispersion.cpp +++ b/src/AMOEBA/amoeba_dispersion.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -17,11 +18,11 @@ #include "atom.h" #include "comm.h" #include "domain.h" -#include "neigh_list.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_file.cpp b/src/AMOEBA/amoeba_file.cpp index 9359e5711c..0a379c0ed2 100644 --- a/src/AMOEBA/amoeba_file.cpp +++ b/src/AMOEBA/amoeba_file.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel ator https://www.lammps.org/ Sandia National Laboratories @@ -12,16 +13,17 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include + +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "utils.h" + #include #include #include -#include "domain.h" -#include "comm.h" -#include "force.h" -#include "memory.h" -#include "error.h" -#include "utils.h" using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp index 999911671e..21bb7ad099 100644 --- a/src/AMOEBA/amoeba_hal.cpp +++ b/src/AMOEBA/amoeba_hal.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -12,10 +13,12 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include + #include "atom.h" -#include "neigh_list.h" #include "error.h" +#include "neigh_list.h" + +#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index 9398cbf593..12baf440e1 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -15,15 +16,15 @@ #include "amoeba_convolution.h" #include "atom.h" -#include "domain.h" #include "comm.h" -#include "fix_store.h" -#include "neigh_list.h" +#include "domain.h" +#include "error.h" #include "fft3d_wrap.h" -#include "my_page.h" +#include "fix_store.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "my_page.h" +#include "neigh_list.h" #include #include diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp index 6f76c7ec51..22b83c1b59 100644 --- a/src/AMOEBA/amoeba_kspace.cpp +++ b/src/AMOEBA/amoeba_kspace.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -12,12 +13,14 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include + #include "atom.h" #include "domain.h" #include "math_const.h" #include "memory.h" +#include + using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp index 4b12e14957..5d11bde1ab 100644 --- a/src/AMOEBA/amoeba_multipole.cpp +++ b/src/AMOEBA/amoeba_multipole.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -15,12 +16,12 @@ #include "amoeba_convolution.h" #include "atom.h" -#include "domain.h" #include "comm.h" -#include "neigh_list.h" +#include "domain.h" #include "fft3d_wrap.h" #include "math_const.h" #include "memory.h" +#include "neigh_list.h" #include #include diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp index 2dbd941649..f0670ea8c6 100644 --- a/src/AMOEBA/amoeba_polar.cpp +++ b/src/AMOEBA/amoeba_polar.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -12,15 +13,15 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include "amoeba_convolution.h" +#include "amoeba_convolution.h" #include "atom.h" -#include "domain.h" #include "comm.h" -#include "neigh_list.h" +#include "domain.h" #include "fft3d_wrap.h" #include "math_const.h" #include "memory.h" +#include "neigh_list.h" #include #include diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp index 1cad7caa44..0784a32d0b 100644 --- a/src/AMOEBA/amoeba_repulsion.cpp +++ b/src/AMOEBA/amoeba_repulsion.cpp @@ -1,3 +1,4 @@ +// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories @@ -12,11 +13,13 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include + #include "atom.h" #include "comm.h" -#include "neigh_list.h" #include "memory.h" +#include "neigh_list.h" + +#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp index 94a9d7fe51..c44c206273 100644 --- a/src/AMOEBA/amoeba_utils.cpp +++ b/src/AMOEBA/amoeba_utils.cpp @@ -12,13 +12,15 @@ ------------------------------------------------------------------------- */ #include "pair_amoeba.h" -#include + #include "atom.h" -#include "domain.h" #include "comm.h" -#include "neigh_list.h" -#include "fix_store.h" +#include "domain.h" #include "error.h" +#include "fix_store.h" +#include "neigh_list.h" + +#include using namespace LAMMPS_NS; diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp index 1376dbcd5c..4b9342f058 100644 --- a/src/AMOEBA/angle_amoeba.cpp +++ b/src/AMOEBA/angle_amoeba.cpp @@ -14,17 +14,18 @@ #include "angle_amoeba.h" -#include -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" -#include "pair.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include "pair.h" + +#include +#include using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp index eb6935a9dd..71f614dc40 100644 --- a/src/AMOEBA/atom_vec_amoeba.cpp +++ b/src/AMOEBA/atom_vec_amoeba.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom_vec_amoeba.h" + #include "atom.h" using namespace LAMMPS_NS; diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp index 85a87b0452..0996a37cfd 100644 --- a/src/AMOEBA/fix_amoeba_bitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp @@ -14,19 +14,19 @@ #include "fix_amoeba_bitorsion.h" -#include - -#include #include "atom.h" -#include "update.h" -#include "respa.h" -#include "domain.h" -#include "force.h" -#include "pair.h" #include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "pair.h" +#include "respa.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -40,22 +40,22 @@ using namespace MathConst; // spline weighting factors static constexpr double WT[16][16] = { -{ 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, -{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, -{-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0}, -{ 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0}, -{ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, -{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0}, -{ 0.0, 0.0, 0.0, 0.0,-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0}, -{ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0}, -{-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, -{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0}, -{ 9.0,-9.0, 9.0,-9.0, 6.0, 3.0,-3.0,-6.0, 6.0,-6.0,-3.0, 3.0, 4.0, 2.0, 1.0, 2.0}, -{-6.0, 6.0,-6.0, 6.0,-4.0,-2.0, 2.0, 4.0,-3.0, 3.0, 3.0,-3.0,-2.0,-1.0,-1.0,-2.0}, -{ 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, -{ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0}, -{-6.0, 6.0,-6.0, 6.0,-3.0,-3.0, 3.0, 3.0,-4.0, 4.0, 2.0,-2.0,-2.0,-2.0,-1.0,-1.0}, -{ 4.0,-4.0, 4.0,-4.0, 2.0, 2.0,-2.0,-2.0, 2.0,-2.0,-2.0, 2.0, 1.0, 1.0, 1.0, 1.0} + { 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, + { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, + {-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0}, + { 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0}, + { 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, + { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0}, + { 0.0, 0.0, 0.0, 0.0,-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0}, + { 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0}, + {-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, + { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0}, + { 9.0,-9.0, 9.0,-9.0, 6.0, 3.0,-3.0,-6.0, 6.0,-6.0,-3.0, 3.0, 4.0, 2.0, 1.0, 2.0}, + {-6.0, 6.0,-6.0, 6.0,-4.0,-2.0, 2.0, 4.0,-3.0, 3.0, 3.0,-3.0,-2.0,-1.0,-1.0,-2.0}, + { 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, + { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0}, + {-6.0, 6.0,-6.0, 6.0,-3.0,-3.0, 3.0, 3.0,-4.0, 4.0, 2.0,-2.0,-2.0,-2.0,-1.0,-1.0}, + { 4.0,-4.0, 4.0,-4.0, 2.0, 2.0,-2.0,-2.0, 2.0,-2.0,-2.0, 2.0, 1.0, 1.0, 1.0, 1.0} }; /* ---------------------------------------------------------------------- */ diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp index e5c19b43c2..d8d712cfcb 100644 --- a/src/AMOEBA/fix_amoeba_pitorsion.cpp +++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp @@ -14,19 +14,19 @@ #include "fix_amoeba_pitorsion.h" -#include - -#include #include "atom.h" -#include "update.h" -#include "respa.h" -#include "domain.h" -#include "force.h" -#include "pair.h" #include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "pair.h" +#include "respa.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp index df3a6584cf..93e07f662f 100644 --- a/src/AMOEBA/improper_amoeba.cpp +++ b/src/AMOEBA/improper_amoeba.cpp @@ -14,16 +14,17 @@ #include "improper_amoeba.h" -#include #include "atom.h" #include "comm.h" -#include "update.h" -#include "neighbor.h" +#include "error.h" #include "force.h" -#include "pair.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace MathConst;