From 482a6632e91d9a29d241437a10e4869ade768da7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 10 Oct 2024 05:35:01 -0400 Subject: [PATCH] consolidate kspace communication enumerators in kspace.h --- src/DIELECTRIC/msm_dielectric.cpp | 2 -- src/DIELECTRIC/pppm_dielectric.cpp | 4 --- src/DIELECTRIC/pppm_disp_dielectric.cpp | 9 ------- src/ELECTRODE/pppm_electrode.cpp | 4 --- src/GPU/pppm_gpu.cpp | 3 --- src/INTEL/pppm_disp_intel.cpp | 8 +----- src/INTEL/pppm_electrode_intel.cpp | 2 -- src/INTEL/pppm_intel.cpp | 3 --- src/KOKKOS/pppm_kokkos.cpp | 3 --- src/KSPACE/msm.cpp | 3 --- src/KSPACE/msm_cg.cpp | 3 --- src/KSPACE/pppm.cpp | 3 --- src/KSPACE/pppm_cg.cpp | 4 --- src/KSPACE/pppm_dipole.cpp | 3 --- src/KSPACE/pppm_dipole_spin.cpp | 4 --- src/KSPACE/pppm_disp.cpp | 9 ------- src/KSPACE/pppm_stagger.cpp | 3 --- src/OPENMP/msm_cg_omp.cpp | 3 --- src/kspace.h | 33 +++++++++++++++++++++++++ 19 files changed, 34 insertions(+), 72 deletions(-) diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp index 46bb9c0415..d734f46941 100644 --- a/src/DIELECTRIC/msm_dielectric.cpp +++ b/src/DIELECTRIC/msm_dielectric.cpp @@ -29,8 +29,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM}; -enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM}; /* ---------------------------------------------------------------------- */ MSMDielectric::MSMDielectric(LAMMPS *_lmp) : MSM(_lmp) diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp index e02cc33162..817c787bf0 100644 --- a/src/DIELECTRIC/pppm_dielectric.cpp +++ b/src/DIELECTRIC/pppm_dielectric.cpp @@ -36,10 +36,6 @@ using namespace MathConst; using namespace MathSpecial; static constexpr double SMALL = 0.00001; - -enum { REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; - static constexpr FFT_SCALAR ZEROF = 0.0; /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp index e5149ae427..07c021955b 100644 --- a/src/DIELECTRIC/pppm_disp_dielectric.cpp +++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp @@ -38,15 +38,6 @@ using namespace MathConst; static constexpr double SMALL = 0.00001; static constexpr FFT_SCALAR ZEROF = 0.0; -enum{REVERSE_RHO,REVERSE_RHO_GEOM,REVERSE_RHO_ARITH,REVERSE_RHO_NONE}; -enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM, - FORWARD_IK_GEOM,FORWARD_AD_GEOM, - FORWARD_IK_PERATOM_GEOM,FORWARD_AD_PERATOM_GEOM, - FORWARD_IK_ARITH,FORWARD_AD_ARITH, - FORWARD_IK_PERATOM_ARITH,FORWARD_AD_PERATOM_ARITH, - FORWARD_IK_NONE,FORWARD_AD_NONE,FORWARD_IK_PERATOM_NONE, - FORWARD_AD_PERATOM_NONE}; - /* ---------------------------------------------------------------------- */ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp) diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp index 8720e540ae..cfce2d09d2 100644 --- a/src/ELECTRODE/pppm_electrode.cpp +++ b/src/ELECTRODE/pppm_electrode.cpp @@ -49,10 +49,6 @@ using namespace MathSpecial; static constexpr int MAXORDER = 7; static constexpr int OFFSET = 16384; static constexpr double EPS_HOC = 1.0e-7; - -enum { REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; - static constexpr FFT_SCALAR ZEROF = 0.0; static const char cite_pppm_electrode[] = diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index 517d843c93..a1bf1ffe29 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -39,9 +39,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -enum { REVERSE_RHO_GPU, REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; - static constexpr FFT_SCALAR ZEROF = 0.0; // external functions from cuda library for atom decomposition diff --git a/src/INTEL/pppm_disp_intel.cpp b/src/INTEL/pppm_disp_intel.cpp index 50e9c6e469..9c97936897 100644 --- a/src/INTEL/pppm_disp_intel.cpp +++ b/src/INTEL/pppm_disp_intel.cpp @@ -42,13 +42,7 @@ using namespace MathSpecial; static constexpr int OFFSET = 16384; static constexpr FFT_SCALAR ZEROF = 0.0; -enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; -enum{REVERSE_RHO, REVERSE_RHO_G, REVERSE_RHO_A, REVERSE_RHO_NONE}; -enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM, - FORWARD_IK_G, FORWARD_AD_G, FORWARD_IK_PERATOM_G, FORWARD_AD_PERATOM_G, - FORWARD_IK_A, FORWARD_AD_A, FORWARD_IK_PERATOM_A, FORWARD_AD_PERATOM_A, - FORWARD_IK_NONE, FORWARD_AD_NONE, FORWARD_IK_PERATOM_NONE, - FORWARD_AD_PERATOM_NONE}; +enum{ GEOMETRIC, ARITHMETIC, SIXTHPOWER }; /* ---------------------------------------------------------------------- */ diff --git a/src/INTEL/pppm_electrode_intel.cpp b/src/INTEL/pppm_electrode_intel.cpp index 076ea5dd5d..4d822c31ef 100644 --- a/src/INTEL/pppm_electrode_intel.cpp +++ b/src/INTEL/pppm_electrode_intel.cpp @@ -51,8 +51,6 @@ using namespace std; static constexpr int OFFSET = 16384; -enum { REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; enum : bool { ELECTRODE = true, ELECTROLYTE = false }; static constexpr FFT_SCALAR ZEROF = 0.0; diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp index 369c824142..65d2ffd43d 100644 --- a/src/INTEL/pppm_intel.cpp +++ b/src/INTEL/pppm_intel.cpp @@ -44,9 +44,6 @@ using namespace MathSpecial; static constexpr int OFFSET = 16384; static constexpr FFT_SCALAR ZEROF = 0.0; -enum { REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; - /* ---------------------------------------------------------------------- */ PPPMIntel::PPPMIntel(LAMMPS *lmp) : PPPM(lmp) diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 273a53ab8f..1bc7d4fe89 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -46,9 +46,6 @@ static constexpr double SMALL = 0.00001; static constexpr double EPS_HOC = 1.0e-7; static constexpr FFT_SCALAR ZEROF = 0.0; -enum { REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_IK_PERATOM }; - /* ---------------------------------------------------------------------- */ template diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 60bb768911..024772e07b 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -39,9 +39,6 @@ using namespace MathConst; static constexpr int MAX_LEVELS = 10; static constexpr int OFFSET = 16384; -enum { REVERSE_RHO, REVERSE_AD, REVERSE_AD_PERATOM }; -enum { FORWARD_RHO, FORWARD_AD, FORWARD_AD_PERATOM }; - /* ---------------------------------------------------------------------- */ MSM::MSM(LAMMPS *lmp) diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index e680c05cb2..93a9ff4a46 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -34,9 +34,6 @@ using namespace LAMMPS_NS; static constexpr int OFFSET = 16384; static constexpr double SMALLQ = 0.00001; -enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM}; -enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM}; - /* ---------------------------------------------------------------------- */ MSMCG::MSMCG(LAMMPS *lmp) : MSM(lmp), diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 9665d2392d..c8440e4e9b 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -50,9 +50,6 @@ static constexpr double SMALL = 0.00001; static constexpr double EPS_HOC = 1.0e-7; static constexpr FFT_SCALAR ZEROF = 0.0; -enum { REVERSE_RHO }; -enum { FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; - /* ---------------------------------------------------------------------- */ PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp), diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index cebf9e0000..2dd5d7157e 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -35,10 +35,6 @@ using namespace MathConst; static constexpr int OFFSET = 16384; static constexpr double SMALLQ = 0.00001; - -enum{REVERSE_RHO}; -enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM}; - static constexpr FFT_SCALAR ZEROF = 0.0; /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index a0676cc56e..9d41b55336 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -46,9 +46,6 @@ static constexpr double SMALL = 0.00001; static constexpr double EPS_HOC = 1.0e-7; static constexpr FFT_SCALAR ZEROF = 0.0; -enum { REVERSE_MU }; -enum { FORWARD_MU, FORWARD_MU_PERATOM }; - /* ---------------------------------------------------------------------- */ PPPMDipole::PPPMDipole(LAMMPS *lmp) : PPPM(lmp), diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 8f195a8a41..e065298006 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -36,10 +36,6 @@ using namespace LAMMPS_NS; using namespace MathConst; static constexpr int MAXORDER = 7; - -enum { REVERSE_MU }; -enum { FORWARD_MU, FORWARD_MU_PERATOM }; - static constexpr FFT_SCALAR ZEROF = 0.0; /* ---------------------------------------------------------------------- */ diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index b70dae45f9..d55b349935 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -46,15 +46,6 @@ static constexpr double SMALL = 0.00001; static constexpr double LARGE = 10000.0; static constexpr FFT_SCALAR ZEROF = 0.0; -enum{REVERSE_RHO,REVERSE_RHO_GEOM,REVERSE_RHO_ARITH,REVERSE_RHO_NONE}; -enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM, - FORWARD_IK_GEOM,FORWARD_AD_GEOM, - FORWARD_IK_PERATOM_GEOM,FORWARD_AD_PERATOM_GEOM, - FORWARD_IK_ARITH,FORWARD_AD_ARITH, - FORWARD_IK_PERATOM_ARITH,FORWARD_AD_PERATOM_ARITH, - FORWARD_IK_NONE,FORWARD_AD_NONE,FORWARD_IK_PERATOM_NONE, - FORWARD_AD_PERATOM_NONE}; - /* ---------------------------------------------------------------------- */ PPPMDisp::PPPMDisp(LAMMPS *lmp) : KSpace(lmp), diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index b740d21daa..bd3cf39dad 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -37,9 +37,6 @@ static constexpr int OFFSET = 16384; static constexpr double EPS_HOC = 1.0e-7; static constexpr FFT_SCALAR ZEROF = 0.0; -enum{ REVERSE_RHO }; -enum{ FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM }; - /* ---------------------------------------------------------------------- */ PPPMStagger::PPPMStagger(LAMMPS *lmp) : diff --git a/src/OPENMP/msm_cg_omp.cpp b/src/OPENMP/msm_cg_omp.cpp index 00230c9ece..2bb7713dce 100644 --- a/src/OPENMP/msm_cg_omp.cpp +++ b/src/OPENMP/msm_cg_omp.cpp @@ -41,9 +41,6 @@ using namespace LAMMPS_NS; static constexpr int OFFSET = 16384; static constexpr double SMALLQ = 0.00001; -enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM}; -enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM}; - /* ---------------------------------------------------------------------- */ MSMCGOMP::MSMCGOMP(LAMMPS *lmp) : MSMOMP(lmp), diff --git a/src/kspace.h b/src/kspace.h index 769749a0dc..fedc477b81 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -23,6 +23,39 @@ class KSpace : protected Pointers { friend class FixOMP; public: + enum { + REVERSE_RHO, + REVERSE_RHO_GEOM, + REVERSE_RHO_ARITH, + REVERSE_RHO_NONE, + REVERSE_RHO_GPU, + REVERSE_AD, + REVERSE_AD_PERATOM, + REVERSE_MU, + REVERSE_MU_PERATOM + }; + enum { + FORWARD_RHO, + FORWARD_IK, + FORWARD_AD, + FORWARD_MU, + FORWARD_IK_PERATOM, + FORWARD_AD_PERATOM, + FORWARD_MU_PERATOM, + FORWARD_IK_GEOM, + FORWARD_AD_GEOM, + FORWARD_IK_PERATOM_GEOM, + FORWARD_AD_PERATOM_GEOM, + FORWARD_IK_ARITH, + FORWARD_AD_ARITH, + FORWARD_IK_PERATOM_ARITH, + FORWARD_AD_PERATOM_ARITH, + FORWARD_IK_NONE, + FORWARD_AD_NONE, + FORWARD_IK_PERATOM_NONE, + FORWARD_AD_PERATOM_NONE + }; + double energy; // accumulated energies double energy_1, energy_6; double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz