tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'develop' into collected-small-changes

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-07-11 00:10:01 -04:00
parent 597346413e 5fc24a8ba3
commit 3e8807bee0
57 changed files with 330 additions and 307 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/EXTRA-DUMP/xdr_compat.h
View File

@ -7,7 +7,7 @@
#ifdef __cplusplus
extern "C" {
#endif
// NOLINTBEGIN
/*
* This file contains the definitions for Sun External Data Representation (XDR).
* They have been adapted specifically for the use with the LAMMPS xtc dump style
@ -130,6 +130,7 @@ extern bool_t xdr_vector(XDR *__xdrs, char *__basep, unsigned int __nelem, unsig
extern bool_t xdr_float(XDR *__xdrs, float *__fp);
extern void xdrstdio_create(XDR *__xdrs, FILE *__file, enum xdr_op __xop);
// NOLINTEND
#ifdef __cplusplus
}
#endif

12
src/INTEL/nstencil_bin_intel.h
View File

@ -13,32 +13,32 @@
#ifdef NSTENCIL_CLASS
// clang-format off
typedef NStencilBinIntel<0, 0, 0> NStencilFullBin2dIntel;
using NStencilFullBin2dIntel = NStencilBinIntel<0, 0, 0>;
NStencilStyle(full/bin/2d/intel,
NStencilFullBin2dIntel,
NS_FULL | NS_BIN | NS_2D | NS_ORTHO | NS_TRI | NS_INTEL);
typedef NStencilBinIntel<0, 1, 0> NStencilFullBin3dIntel;
using NStencilFullBin3dIntel = NStencilBinIntel<0, 1, 0>;
NStencilStyle(full/bin/3d/intel,
NStencilFullBin3dIntel,
NS_FULL | NS_BIN | NS_3D | NS_ORTHO | NS_TRI | NS_INTEL);
typedef NStencilBinIntel<1, 0, 0> NStencilHalfBin2dIntel;
using NStencilHalfBin2dIntel = NStencilBinIntel<1, 0, 0>;
NStencilStyle(half/bin/2d/intel,
NStencilHalfBin2dIntel,
NS_HALF | NS_BIN | NS_2D | NS_ORTHO | NS_INTEL);
typedef NStencilBinIntel<1, 0, 1> NStencilHalfBin2dTriIntel;
using NStencilHalfBin2dTriIntel = NStencilBinIntel<1, 0, 1>;
NStencilStyle(half/bin/2d/tri/intel,
NStencilHalfBin2dTriIntel,
NS_HALF | NS_BIN | NS_2D | NS_TRI | NS_INTEL);
typedef NStencilBinIntel<1, 1, 0> NStencilHalfBin3dIntel;
using NStencilHalfBin3dIntel = NStencilBinIntel<1, 1, 0>;
NStencilStyle(half/bin/3d/intel,
NStencilHalfBin3dIntel,
NS_HALF | NS_BIN | NS_3D | NS_ORTHO | NS_INTEL);
typedef NStencilBinIntel<1, 1, 1> NStencilHalfBin3dTriIntel;
using NStencilHalfBin3dTriIntel = NStencilBinIntel<1, 1, 1>;
NStencilStyle(half/bin/3d/tri/intel,
NStencilHalfBin3dTriIntel,
NS_HALF | NS_BIN | NS_3D | NS_TRI | NS_INTEL);

4
src/INTEL/nstencil_ghost_bin_intel.h
View File

@ -13,12 +13,12 @@
#ifdef NSTENCIL_CLASS
// clang-format off
typedef NStencilGhostBinIntel<0> NStencilFullGhostBin2dIntel;
using NStencilFullGhostBin2dIntel = NStencilGhostBinIntel<0>;
NStencilStyle(full/ghost/bin/2d/intel,
NStencilFullGhostBin2dIntel,
NS_FULL | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_TRI | NS_INTEL);
typedef NStencilGhostBinIntel<1> NStencilFullGhostBin3dIntel;
using NStencilFullGhostBin3dIntel = NStencilGhostBinIntel<1>;
NStencilStyle(full/ghost/bin/3d/intel,
NStencilFullGhostBin3dIntel,
NS_FULL | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_TRI | NS_INTEL);

2
src/KOKKOS/neigh_bond_kokkos.h
View File

@ -130,7 +130,7 @@ class NeighBondKokkos : protected Pointers {
// topology build functions
typedef void (NeighBondKokkos::*BondPtr)(); // ptrs to topology build functions
using BondPtr = void (NeighBondKokkos::*)(); // ptrs to topology build functions
BondPtr bond_build_kk; // ptr to bond list functions
void bond_all(); // bond list with all bonds

96
src/KOKKOS/npair_halffull_kokkos.h
View File

@ -18,25 +18,25 @@
// Newton, no triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,0,0> NPairKokkosHalffullNewtonDevice;
using NPairKokkosHalffullNewtonDevice = NPairHalffullKokkos<LMPDeviceType,1,0,0>;
NPairStyle(halffull/newton/kk/device,
NPairKokkosHalffullNewtonDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,0> NPairKokkosHalffullNewtonHost;
using NPairKokkosHalffullNewtonHost = NPairHalffullKokkos<LMPHostType,1,0,0>;
NPairStyle(halffull/newton/kk/host,
NPairKokkosHalffullNewtonHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,0,0> NPairKokkosHalffullNewtonDevice;
using NPairKokkosHalffullNewtonDevice = NPairHalffullKokkos<LMPDeviceType,1,0,0>;
NPairStyle(halffull/newton/skip/kk/device,
NPairKokkosHalffullNewtonDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_SKIP | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,0> NPairKokkosHalffullNewtonHost;
using NPairKokkosHalffullNewtonHost = NPairHalffullKokkos<LMPHostType,1,0,0>;
NPairStyle(halffull/newton/skip/kk/host,
NPairKokkosHalffullNewtonHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -44,25 +44,25 @@ NPairStyle(halffull/newton/skip/kk/host,
// Newton, triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,1,0> NPairKokkosHalffullNewtonTriDevice;
using NPairKokkosHalffullNewtonTriDevice = NPairHalffullKokkos<LMPDeviceType,1,1,0>;
NPairStyle(halffull/newton/tri/kk/device,
NPairKokkosHalffullNewtonTriDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,0> NPairKokkosHalffullNewtonTriHost;
using NPairKokkosHalffullNewtonTriHost = NPairHalffullKokkos<LMPHostType,1,1,0>;
NPairStyle(halffull/newton/tri/kk/host,
NPairKokkosHalffullNewtonTriHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,1,0> NPairKokkosHalffullNewtonTriDevice;
using NPairKokkosHalffullNewtonTriDevice = NPairHalffullKokkos<LMPDeviceType,1,1,0>;
NPairStyle(halffull/newton/tri/skip/kk/device,
NPairKokkosHalffullNewtonTriDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,0> NPairKokkosHalffullNewtonTriHost;
using NPairKokkosHalffullNewtonTriHost = NPairHalffullKokkos<LMPHostType,1,1,0>;
NPairStyle(halffull/newton/tri/skip/kk/host,
NPairKokkosHalffullNewtonTriHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -70,25 +70,25 @@ NPairStyle(halffull/newton/tri/skip/kk/host,
// Newtoff (can be triclinic but template param always set to 0)
typedef NPairHalffullKokkos<LMPDeviceType,0,0,0> NPairKokkosHalffullNewtoffDevice;
using NPairKokkosHalffullNewtoffDevice = NPairHalffullKokkos<LMPDeviceType,0,0,0>;
NPairStyle(halffull/newtoff/kk/device,
NPairKokkosHalffullNewtoffDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,0> NPairKokkosHalffullNewtoffHost;
using NPairKokkosHalffullNewtoffHost = NPairHalffullKokkos<LMPHostType,0,0,0>;
NPairStyle(halffull/newtoff/kk/host,
NPairKokkosHalffullNewtoffHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,0,0,0> NPairKokkosHalffullNewtoffDevice;
using NPairKokkosHalffullNewtoffDevice = NPairHalffullKokkos<LMPDeviceType,0,0,0>;
NPairStyle(halffull/newtoff/skip/kk/device,
NPairKokkosHalffullNewtoffDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,0> NPairKokkosHalffullNewtoffHost;
using NPairKokkosHalffullNewtoffHost = NPairHalffullKokkos<LMPHostType,0,0,0>;
NPairStyle(halffull/newtoff/skip/kk/host,
NPairKokkosHalffullNewtoffHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -98,25 +98,25 @@ NPairStyle(halffull/newtoff/skip/kk/host,
// Newton, no triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,0,0> NPairKokkosHalffullNewtonDevice;
using NPairKokkosHalffullNewtonDevice = NPairHalffullKokkos<LMPDeviceType,1,0,0>;
NPairStyle(halffull/newton/ghost/kk/device,
NPairKokkosHalffullNewtonDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_GHOST | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,0> NPairKokkosHalffullNewtonHost;
using NPairKokkosHalffullNewtonHost = NPairHalffullKokkos<LMPHostType,1,0,0>;
NPairStyle(halffull/newton/ghost/kk/host,
NPairKokkosHalffullNewtonHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_GHOST | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,0,0> NPairKokkosHalffullNewtonDevice;
using NPairKokkosHalffullNewtonDevice = NPairHalffullKokkos<LMPDeviceType,1,0,0>;
NPairStyle(halffull/newton/skip/ghost/kk/device,
NPairKokkosHalffullNewtonDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,0> NPairKokkosHalffullNewtonHost;
using NPairKokkosHalffullNewtonHost = NPairHalffullKokkos<LMPHostType,1,0,0>;
NPairStyle(halffull/newton/skip/ghost/kk/host,
NPairKokkosHalffullNewtonHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -124,25 +124,25 @@ NPairStyle(halffull/newton/skip/ghost/kk/host,
// Newton, triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,1,0> NPairKokkosHalffullNewtonTriDevice;
using NPairKokkosHalffullNewtonTriDevice = NPairHalffullKokkos<LMPDeviceType,1,1,0>;
NPairStyle(halffull/newton/tri/ghost/kk/device,
NPairKokkosHalffullNewtonTriDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,0> NPairKokkosHalffullNewtonTriHost;
using NPairKokkosHalffullNewtonTriHost = NPairHalffullKokkos<LMPHostType,1,1,0>;
NPairStyle(halffull/newton/tri/ghost/kk/host,
NPairKokkosHalffullNewtonTriHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,1,0> NPairKokkosHalffullNewtonTriDevice;
using NPairKokkosHalffullNewtonTriDevice = NPairHalffullKokkos<LMPDeviceType,1,1,0>;
NPairStyle(halffull/newton/tri/skip/ghost/kk/device,
NPairKokkosHalffullNewtonTriDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,0> NPairKokkosHalffullNewtonTriHost;
using NPairKokkosHalffullNewtonTriHost = NPairHalffullKokkos<LMPHostType,1,1,0>;
NPairStyle(halffull/newton/tri/skip/ghost/kk/host,
NPairKokkosHalffullNewtonTriHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -150,25 +150,25 @@ NPairStyle(halffull/newton/tri/skip/ghost/kk/host,
// Newtoff (can be triclinic but template param always set to 0)
typedef NPairHalffullKokkos<LMPDeviceType,0,0,0> NPairKokkosHalffullNewtoffDevice;
using NPairKokkosHalffullNewtoffDevice = NPairHalffullKokkos<LMPDeviceType,0,0,0>;
NPairStyle(halffull/newtoff/ghost/kk/device,
NPairKokkosHalffullNewtoffDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,0> NPairKokkosHalffullNewtoffHost;
using NPairKokkosHalffullNewtoffHost = NPairHalffullKokkos<LMPHostType,0,0,0>;
NPairStyle(halffull/newtoff/ghost/kk/host,
NPairKokkosHalffullNewtoffHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,0,0,0> NPairKokkosHalffullNewtoffDevice;
using NPairKokkosHalffullNewtoffDevice = NPairHalffullKokkos<LMPDeviceType,0,0,0>;
NPairStyle(halffull/newtoff/skip/ghost/kk/device,
NPairKokkosHalffullNewtoffDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,0> NPairKokkosHalffullNewtoffHost;
using NPairKokkosHalffullNewtoffHost = NPairHalffullKokkos<LMPHostType,0,0,0>;
NPairStyle(halffull/newtoff/skip/ghost/kk/host,
NPairKokkosHalffullNewtoffHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -178,25 +178,25 @@ NPairStyle(halffull/newtoff/skip/ghost/kk/host,
// Newton, no triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,0,1> NPairKokkosHalffullNewtonTrimDevice;
using NPairKokkosHalffullNewtonTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,0,1>;
NPairStyle(halffull/newton/trim/kk/device,
NPairKokkosHalffullNewtonTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,1> NPairKokkosHalffullNewtonTrimHost;
using NPairKokkosHalffullNewtonTrimHost = NPairHalffullKokkos<LMPHostType,1,0,1>;
NPairStyle(halffull/newton/trim/kk/host,
NPairKokkosHalffullNewtonTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,0,1> NPairKokkosHalffullNewtonTrimDevice;
using NPairKokkosHalffullNewtonTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,0,1>;
NPairStyle(halffull/newton/trim/skip/kk/device,
NPairKokkosHalffullNewtonTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,1> NPairKokkosHalffullNewtonTrimHost;
using NPairKokkosHalffullNewtonTrimHost = NPairHalffullKokkos<LMPHostType,1,0,1>;
NPairStyle(halffull/newton/trim/skip/kk/host,
NPairKokkosHalffullNewtonTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -204,25 +204,25 @@ NPairStyle(halffull/newton/trim/skip/kk/host,
// Newton, triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,1,1> NPairKokkosHalffullNewtonTriTrimDevice;
using NPairKokkosHalffullNewtonTriTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/kk/device,
NPairKokkosHalffullNewtonTriTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,1> NPairKokkosHalffullNewtonTriTrimHost;
using NPairKokkosHalffullNewtonTriTrimHost = NPairHalffullKokkos<LMPHostType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/kk/host,
NPairKokkosHalffullNewtonTriTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,1,1> NPairKokkosHalffullNewtonTriTrimDevice;
using NPairKokkosHalffullNewtonTriTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/skip/kk/device,
NPairKokkosHalffullNewtonTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,1> NPairKokkosHalffullNewtonTriTrimHost;
using NPairKokkosHalffullNewtonTriTrimHost = NPairHalffullKokkos<LMPHostType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/skip/kk/host,
NPairKokkosHalffullNewtonTriTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -230,25 +230,25 @@ NPairStyle(halffull/newton/tri/trim/skip/kk/host,
// Newtoff (can be triclinic but template param always set to 0)
typedef NPairHalffullKokkos<LMPDeviceType,0,0,1> NPairKokkosHalffullNewtoffTrimDevice;
using NPairKokkosHalffullNewtoffTrimDevice = NPairHalffullKokkos<LMPDeviceType,0,0,1>;
NPairStyle(halffull/newtoff/trim/kk/device,
NPairKokkosHalffullNewtoffTrimDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,1> NPairKokkosHalffullNewtoffTrimHost;
using NPairKokkosHalffullNewtoffTrimHost = NPairHalffullKokkos<LMPHostType,0,0,1>;
NPairStyle(halffull/newtoff/trim/kk/host,
NPairKokkosHalffullNewtoffTrimHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,0,0,1> NPairKokkosHalffullNewtoffTrimDevice;
using NPairKokkosHalffullNewtoffTrimDevice = NPairHalffullKokkos<LMPDeviceType,0,0,1>;
NPairStyle(halffull/newtoff/trim/skip/kk/device,
NPairKokkosHalffullNewtoffTrimDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,1> NPairKokkosHalffullNewtoffTrimHost;
using NPairKokkosHalffullNewtoffTrimHost = NPairHalffullKokkos<LMPHostType,0,0,1>;
NPairStyle(halffull/newtoff/trim/skip/kk/host,
NPairKokkosHalffullNewtoffTrimHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -258,25 +258,25 @@ NPairStyle(halffull/newtoff/trim/skip/kk/host,
// Newton, no triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,0,1> NPairKokkosHalffullNewtonTrimDevice;
using NPairKokkosHalffullNewtonTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,0,1>;
NPairStyle(halffull/newton/tri/trim/ghost/kk/device,
NPairKokkosHalffullNewtonTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,1> NPairKokkosHalffullNewtonTrimHost;
using NPairKokkosHalffullNewtonTrimHost = NPairHalffullKokkos<LMPHostType,1,0,1>;
NPairStyle(halffull/newton/trim/ghost/kk/host,
NPairKokkosHalffullNewtonTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,0,1> NPairKokkosHalffullNewtonTrimDevice;
using NPairKokkosHalffullNewtonTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,0,1>;
NPairStyle(halffull/newton/trim/skip/ghost/kk/device,
NPairKokkosHalffullNewtonTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,0,1> NPairKokkosHalffullNewtonTrimHost;
using NPairKokkosHalffullNewtonTrimHost = NPairHalffullKokkos<LMPHostType,1,0,1>;
NPairStyle(halffull/newton/trim/skip/ghost/kk/host,
NPairKokkosHalffullNewtonTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -284,25 +284,25 @@ NPairStyle(halffull/newton/trim/skip/ghost/kk/host,
// Newton, triclinic
typedef NPairHalffullKokkos<LMPDeviceType,1,1,1> NPairKokkosHalffullNewtonTriTrimDevice;
using NPairKokkosHalffullNewtonTriTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/ghost/kk/device,
NPairKokkosHalffullNewtonTriTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,1> NPairKokkosHalffullNewtonTriTrimHost;
using NPairKokkosHalffullNewtonTriTrimHost = NPairHalffullKokkos<LMPHostType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/ghost/kk/host,
NPairKokkosHalffullNewtonTriTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,1,1,1> NPairKokkosHalffullNewtonTriTrimDevice;
using NPairKokkosHalffullNewtonTriTrimDevice = NPairHalffullKokkos<LMPDeviceType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/skip/ghost/kk/device,
NPairKokkosHalffullNewtonTriTrimDevice,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,1,1,1> NPairKokkosHalffullNewtonTriTrimHost;
using NPairKokkosHalffullNewtonTriTrimHost = NPairHalffullKokkos<LMPHostType,1,1,1>;
NPairStyle(halffull/newton/tri/trim/skip/ghost/kk/host,
NPairKokkosHalffullNewtonTriTrimHost,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@ -310,25 +310,25 @@ NPairStyle(halffull/newton/tri/trim/skip/ghost/kk/host,
// Newtoff (can be triclinic but template param always set to 0)
typedef NPairHalffullKokkos<LMPDeviceType,0,0,1> NPairKokkosHalffullNewtoffTrimDevice;
using NPairKokkosHalffullNewtoffTrimDevice = NPairHalffullKokkos<LMPDeviceType,0,0,1>;
NPairStyle(halffull/newtoff/trim/ghost/kk/device,
NPairKokkosHalffullNewtoffTrimDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,1> NPairKokkosHalffullNewtoffTrimHost;
using NPairKokkosHalffullNewtoffTrimHost = NPairHalffullKokkos<LMPHostType,0,0,1>;
NPairStyle(halffull/newtoff/trim/ghost/kk/host,
NPairKokkosHalffullNewtoffTrimHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairHalffullKokkos<LMPDeviceType,0,0,1> NPairKokkosHalffullNewtoffTrimDevice;
using NPairKokkosHalffullNewtoffTrimDevice = NPairHalffullKokkos<LMPDeviceType,0,0,1>;
NPairStyle(halffull/newtoff/trim/skip/ghost/kk/device,
NPairKokkosHalffullNewtoffTrimDevice,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
typedef NPairHalffullKokkos<LMPHostType,0,0,1> NPairKokkosHalffullNewtoffTrimHost;
using NPairKokkosHalffullNewtoffTrimHost = NPairHalffullKokkos<LMPHostType,0,0,1>;
NPairStyle(halffull/newtoff/trim/skip/ghost/kk/host,
NPairKokkosHalffullNewtoffTrimHost,
NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |

44
src/KOKKOS/npair_kokkos.h
View File

@ -13,112 +13,112 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairKokkos<LMPHostType,0,0,0,0,0> NPairKokkosFullBinHost;
using NPairKokkosFullBinHost = NPairKokkos<LMPHostType,0,0,0,0,0>;
NPairStyle(full/bin/kk/host,
NPairKokkosFullBinHost,
NP_BIN | NP_KOKKOS_HOST | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairKokkos<LMPDeviceType,0,0,0,0,0> NPairKokkosFullBinDevice;
using NPairKokkosFullBinDevice = NPairKokkos<LMPDeviceType,0,0,0,0,0>;
NPairStyle(full/bin/kk/device,
NPairKokkosFullBinDevice,
NP_BIN | NP_KOKKOS_DEVICE | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairKokkos<LMPHostType,0,0,1,0,0> NPairKokkosFullBinGhostHost;
using NPairKokkosFullBinGhostHost = NPairKokkos<LMPHostType,0,0,1,0,0>;
NPairStyle(full/bin/ghost/kk/host,
NPairKokkosFullBinGhostHost,
NP_BIN | NP_KOKKOS_HOST | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
typedef NPairKokkos<LMPDeviceType,0,0,1,0,0> NPairKokkosFullBinGhostDevice;
using NPairKokkosFullBinGhostDevice = NPairKokkos<LMPDeviceType,0,0,1,0,0>;
NPairStyle(full/bin/ghost/kk/device,
NPairKokkosFullBinGhostDevice,
NP_BIN | NP_KOKKOS_DEVICE | NP_FULL | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
typedef NPairKokkos<LMPHostType,1,1,0,0,0> NPairKokkosHalfBinNewtonHost;
using NPairKokkosHalfBinNewtonHost = NPairKokkos<LMPHostType,1,1,0,0,0>;
NPairStyle(half/bin/newton/kk/host,
NPairKokkosHalfBinNewtonHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_ORTHO);
typedef NPairKokkos<LMPHostType,1,0,0,0,0> NPairKokkosHalfBinNewtoffHost;
using NPairKokkosHalfBinNewtoffHost = NPairKokkos<LMPHostType,1,0,0,0,0>;
NPairStyle(half/bin/newtoff/kk/host,
NPairKokkosHalfBinNewtoffHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_ORTHO);
typedef NPairKokkos<LMPDeviceType,1,1,0,0,0> NPairKokkosHalfBinNewtonDevice;
using NPairKokkosHalfBinNewtonDevice = NPairKokkos<LMPDeviceType,1,1,0,0,0>;
NPairStyle(half/bin/newton/kk/device,
NPairKokkosHalfBinNewtonDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO);
typedef NPairKokkos<LMPDeviceType,1,0,0,0,0> NPairKokkosHalfBinNewtoffDevice;
using NPairKokkosHalfBinNewtoffDevice = NPairKokkos<LMPDeviceType,1,0,0,0,0>;
NPairStyle(half/bin/newtoff/kk/device,
NPairKokkosHalfBinNewtoffDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_ORTHO);
typedef NPairKokkos<LMPHostType,1,1,0,1,0> NPairKokkosHalfBinNewtonTriHost;
using NPairKokkosHalfBinNewtonTriHost = NPairKokkos<LMPHostType,1,1,0,1,0>;
NPairStyle(half/bin/newton/kk/host,
NPairKokkosHalfBinNewtonTriHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_TRI);
typedef NPairKokkos<LMPHostType,1,0,0,1,0> NPairKokkosHalfBinNewtoffTriHost;
using NPairKokkosHalfBinNewtoffTriHost = NPairKokkos<LMPHostType,1,0,0,1,0>;
NPairStyle(half/bin/newtoff/kk/host,
NPairKokkosHalfBinNewtoffTriHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_TRI);
typedef NPairKokkos<LMPDeviceType,1,1,0,1,0> NPairKokkosHalfBinNewtonTriDevice;
using NPairKokkosHalfBinNewtonTriDevice = NPairKokkos<LMPDeviceType,1,1,0,1,0>;
NPairStyle(half/bin/newton/kk/device,
NPairKokkosHalfBinNewtonTriDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_TRI);
typedef NPairKokkos<LMPDeviceType,1,0,0,1,0> NPairKokkosHalfBinNewtoffTriDevice;
using NPairKokkosHalfBinNewtoffTriDevice = NPairKokkos<LMPDeviceType,1,0,0,1,0>;
NPairStyle(half/bin/newtoff/kk/device,
NPairKokkosHalfBinNewtoffTriDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_TRI);
typedef NPairKokkos<LMPHostType,1,0,1,0,0> NPairKokkosHalfBinNewtoffGhostHost;
using NPairKokkosHalfBinNewtoffGhostHost = NPairKokkos<LMPHostType,1,0,1,0,0>;
NPairStyle(half/bin/newtoff/ghost/kk/host,
NPairKokkosHalfBinNewtoffGhostHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
typedef NPairKokkos<LMPDeviceType,1,0,1,0,0> NPairKokkosHalfBinNewtoffGhostDevice;
using NPairKokkosHalfBinNewtoffGhostDevice = NPairKokkos<LMPDeviceType,1,0,1,0,0>;
NPairStyle(half/bin/newtoff/ghost/kk/device,
NPairKokkosHalfBinNewtoffGhostDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
typedef NPairKokkos<LMPHostType,1,1,0,0,1> NPairKokkosHalfBinNewtonSizeHost;
using NPairKokkosHalfBinNewtonSizeHost = NPairKokkos<LMPHostType,1,1,0,0,1>;
NPairStyle(half/bin/newton/size/kk/host,
NPairKokkosHalfBinNewtonSizeHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_SIZE | NP_ORTHO);
typedef NPairKokkos<LMPHostType,1,0,0,0,1> NPairKokkosHalfBinNewtoffSizeHost;
using NPairKokkosHalfBinNewtoffSizeHost = NPairKokkos<LMPHostType,1,0,0,0,1>;
NPairStyle(half/bin/newtoff/size/kk/host,
NPairKokkosHalfBinNewtoffSizeHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_SIZE | NP_ORTHO);
typedef NPairKokkos<LMPDeviceType,1,1,0,0,1> NPairKokkosHalfBinNewtonSizeDevice;
using NPairKokkosHalfBinNewtonSizeDevice = NPairKokkos<LMPDeviceType,1,1,0,0,1>;
NPairStyle(half/bin/newton/size/kk/device,
NPairKokkosHalfBinNewtonSizeDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_SIZE | NP_ORTHO);
typedef NPairKokkos<LMPDeviceType,1,0,0,0,1> NPairKokkosHalfBinNewtoffSizeDevice;
using NPairKokkosHalfBinNewtoffSizeDevice = NPairKokkos<LMPDeviceType,1,0,0,0,1>;
NPairStyle(half/bin/newtoff/size/kk/device,
NPairKokkosHalfBinNewtoffSizeDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_SIZE | NP_ORTHO);
typedef NPairKokkos<LMPHostType,1,1,0,1,1> NPairKokkosHalfBinNewtonSizeTriHost;
using NPairKokkosHalfBinNewtonSizeTriHost = NPairKokkos<LMPHostType,1,1,0,1,1>;
NPairStyle(half/bin/newton/size/kk/host,
NPairKokkosHalfBinNewtonSizeTriHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTON | NP_SIZE | NP_TRI);
typedef NPairKokkos<LMPHostType,1,0,0,1,1> NPairKokkosHalfBinNewtoffSizeTriHost;
using NPairKokkosHalfBinNewtoffSizeTriHost = NPairKokkos<LMPHostType,1,0,0,1,1>;
NPairStyle(half/bin/newtoff/size/kk/host,
NPairKokkosHalfBinNewtoffSizeTriHost,
NP_BIN | NP_KOKKOS_HOST | NP_HALF | NP_NEWTOFF | NP_SIZE | NP_TRI);
typedef NPairKokkos<LMPDeviceType,1,1,0,1,1> NPairKokkosHalfBinNewtonSizeTriDevice;
using NPairKokkosHalfBinNewtonSizeTriDevice = NPairKokkos<LMPDeviceType,1,1,0,1,1>;
NPairStyle(half/bin/newton/size/kk/device,
NPairKokkosHalfBinNewtonSizeTriDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTON | NP_SIZE | NP_TRI);
typedef NPairKokkos<LMPDeviceType,1,0,0,1,1> NPairKokkosHalfBinNewtoffSizeTriDevice;
using NPairKokkosHalfBinNewtoffSizeTriDevice = NPairKokkos<LMPDeviceType,1,0,0,1,1>;
NPairStyle(half/bin/newtoff/size/kk/device,
NPairKokkosHalfBinNewtoffSizeTriDevice,
NP_KOKKOS_DEVICE | NP_HALF | NP_BIN | NP_NEWTOFF | NP_SIZE | NP_TRI);

16
src/KOKKOS/npair_skip_kokkos.h
View File

@ -13,56 +13,56 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairSkipKokkos<LMPDeviceType,0> NPairKokkosSkipDevice;
using NPairKokkosSkipDevice = NPairSkipKokkos<LMPDeviceType,0>;
NPairStyle(skip/kk/device,
NPairKokkosSkipDevice,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
typedef NPairSkipKokkos<LMPDeviceType,0> NPairKokkosSkipGhostDevice;
using NPairKokkosSkipGhostDevice = NPairSkipKokkos<LMPDeviceType,0>;
NPairStyle(skip/ghost/kk/device,
NPairKokkosSkipGhostDevice,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
typedef NPairSkipKokkos<LMPHostType,0> NPairKokkosSkipHost;
using NPairKokkosSkipHost = NPairSkipKokkos<LMPHostType,0>;
NPairStyle(skip/kk/host,
NPairKokkosSkipHost,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
typedef NPairSkipKokkos<LMPHostType,0> NPairKokkosSkipGhostHost;
using NPairKokkosSkipGhostHost = NPairSkipKokkos<LMPHostType,0>;
NPairStyle(skip/ghost/kk/host,
NPairKokkosSkipGhostHost,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
typedef NPairSkipKokkos<LMPDeviceType,1> NPairKokkosSkipTrimDevice;
using NPairKokkosSkipTrimDevice = NPairSkipKokkos<LMPDeviceType,1>;
NPairStyle(skip/trim/kk/device,
NPairKokkosSkipTrimDevice,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM |NP_KOKKOS_DEVICE);
typedef NPairSkipKokkos<LMPDeviceType,1> NPairKokkosSkipTrimGhostDevice;
using NPairKokkosSkipTrimGhostDevice = NPairSkipKokkos<LMPDeviceType,1>;
NPairStyle(skip/trim/ghost/kk/device,
NPairKokkosSkipTrimGhostDevice,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_GHOST | NP_KOKKOS_DEVICE);
typedef NPairSkipKokkos<LMPHostType,1> NPairKokkosSkipTrimHost;
using NPairKokkosSkipTrimHost = NPairSkipKokkos<LMPHostType,1>;
NPairStyle(skip/trim/kk/host,
NPairKokkosSkipTrimHost,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
typedef NPairSkipKokkos<LMPHostType,1> NPairKokkosSkipTrimGhostHost;
using NPairKokkosSkipTrimGhostHost = NPairSkipKokkos<LMPHostType,1>;
NPairStyle(skip/trim/ghost/kk/host,
NPairKokkosSkipTrimGhostHost,
NP_SKIP | NP_HALF | NP_FULL |

4
src/KOKKOS/npair_ssa_kokkos.h
View File

@ -13,12 +13,12 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairSSAKokkos<LMPHostType> NPairSSAKokkosHost;
using NPairSSAKokkosHost = NPairSSAKokkos<LMPHostType>;
NPairStyle(half/bin/newton/ssa/kk/host,
NPairSSAKokkosHost,
NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_HOST);
typedef NPairSSAKokkos<LMPDeviceType> NPairSSAKokkosDevice;
using NPairSSAKokkosDevice = NPairSSAKokkos<LMPDeviceType>;
NPairStyle(half/bin/newton/ssa/kk/device,
NPairSSAKokkosDevice,
NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_DEVICE);

20
src/KSPACE/fft3d.h
View File

@ -23,17 +23,17 @@
#if defined(FFT_MKL)
#include "mkl_dfti.h"
typedef MKL_Complex8 FFT_DATA;
using FFT_DATA = MKL_Complex8;
#define FFT_MKL_PREC DFTI_SINGLE
#elif defined(FFT_FFTW3)
#include "fftw3.h"
typedef fftwf_complex FFT_DATA;
using FFT_DATA = fftwf_complex;
#define FFTW_API(function) fftwf_##function
#elif defined(FFT_NVPL)
#include "nvpl_fftw.h"
typedef fftwf_complex FFT_DATA;
using FFT_DATA = fftwf_complex;
#define FFTW_API(function) fftwf_##function
#else
@ -42,7 +42,8 @@ typedef fftwf_complex FFT_DATA;
#ifndef FFT_KISS
#define FFT_KISS
#endif
#define kiss_fft_scalar float
using kiss_fft_scalar = float;
// NOLINTBEGIN
typedef struct {
kiss_fft_scalar re;
kiss_fft_scalar im;
@ -50,6 +51,7 @@ typedef struct {
struct kiss_fft_state;
typedef struct kiss_fft_state *kiss_fft_cfg;
// NOLINTEND
#endif
// -------------------------------------------------------------------------
@ -60,17 +62,17 @@ typedef struct kiss_fft_state *kiss_fft_cfg;
#if defined(FFT_MKL)
#include "mkl_dfti.h"
typedef MKL_Complex16 FFT_DATA;
using FFT_DATA = MKL_Complex16;
#define FFT_MKL_PREC DFTI_DOUBLE
#elif defined(FFT_FFTW3)
#include "fftw3.h"
typedef fftw_complex FFT_DATA;
using FFT_DATA = fftw_complex;
#define FFTW_API(function) fftw_##function
#elif defined(FFT_NVPL)
#include "nvpl_fftw.h"
typedef fftw_complex FFT_DATA;
using FFT_DATA = fftw_complex;
#define FFTW_API(function) fftw_##function
#else
@ -79,7 +81,8 @@ typedef fftw_complex FFT_DATA;
#ifndef FFT_KISS
#define FFT_KISS
#endif
#define kiss_fft_scalar double
using kiss_fft_scalar = double;
// NOLINTBEGIN
typedef struct {
kiss_fft_scalar re;
kiss_fft_scalar im;
@ -87,6 +90,7 @@ typedef struct {
struct kiss_fft_state;
typedef struct kiss_fft_state *kiss_fft_cfg;
// NOLINTEND
#endif
#else

2
src/MANYBODY/pair_eam_cd.h
View File

@ -108,10 +108,12 @@ class PairEAMCD : public PairEAMAlloy {
// This structure specifies an entry in one of the EAM spline tables
// and the corresponding floating point part.
// NOLINTBEGIN
typedef struct {
int m;
double p;
} EAMTableIndex;
// NOLINTEND
// Converts a radius value to an index value to be used in a spline table lookup.
inline EAMTableIndex radiusToTableIndex(double r) const

2
src/MEAM/meam.h
View File

@ -22,7 +22,6 @@ constexpr int MAXELT = 8;
namespace LAMMPS_NS {
class Memory;
typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SC } lattice_t;
class MEAM {
public:
@ -31,6 +30,7 @@ class MEAM {
int copymode;
int msmeamflag;
using lattice_t = enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SC };
protected:
Memory *memory;

8
src/MEAM/meam_funcs.cpp
View File

@ -193,7 +193,7 @@ double MEAM::erose(const double r, const double re, const double alpha, const do
//-----------------------------------------------------------------------------
// Shape factors for various configurations
//
void MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3])
void MEAM::get_shpfcn(const MEAM::lattice_t latt, const double sthe, const double cthe, double (&s)[3])
{
switch (latt) {
case FCC:
@ -244,7 +244,7 @@ void MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe
//-----------------------------------------------------------------------------
// Number of first neighbors for reference structure
//
int MEAM::get_Zij(const lattice_t latt)
int MEAM::get_Zij(const MEAM::lattice_t latt)
{
switch (latt) {
case FCC:
@ -284,7 +284,7 @@ int MEAM::get_Zij(const lattice_t latt)
// numscr = number of atoms that screen the 2NN bond
// S = second neighbor screening function (xfac, a part of b2nn in dynamo)
//
int MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, const double stheta,
int MEAM::get_Zij2(const MEAM::lattice_t latt, const double cmin, const double cmax, const double stheta,
double &a, double &S)
{
@ -389,7 +389,7 @@ int MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, c
return Zij2;
}
int MEAM::get_Zij2_b2nn(const lattice_t latt, const double cmin, const double cmax, double &S)
int MEAM::get_Zij2_b2nn(const MEAM::lattice_t latt, const double cmin, const double cmax, double &S)
{
double x, sijk, C;

6
src/MEAM/meam_setup_done.cpp
View File

@ -329,7 +329,7 @@ double MEAM::phi_meam(double r, int a, int b)
double arat, scrn, scrn2;
int Z12, errorflag;
int Z1nn, Z2nn;
lattice_t latta /*unused:,lattb*/;
MEAM::lattice_t latta /*unused:,lattb*/;
double rho_bkgd1, rho_bkgd2;
double b11s, b22s;
// msmeam
@ -623,7 +623,7 @@ void MEAM::compute_reference_density()
// Average weighting factors for the reference structure
void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, double* t22av, double* t32av,
double t11, double t21, double t31, double t12, double t22, double t32, double r, int a,
int b, lattice_t latt)
int b, MEAM::lattice_t latt)
{
double rhoa01, rhoa02, a1, a2, rho01 /*,rho02*/;
@ -693,7 +693,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
{
double a1, a2;
double s[3];
lattice_t lat;
MEAM::lattice_t lat;
int Zij,Zij2nn;
double rhoa01nn, rhoa02nn;
double rhoa01, rhoa11, rhoa21, rhoa31;

2
src/MEAM/meam_setup_global.cpp
View File

@ -31,7 +31,7 @@ static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v)
for (int k = 0; k < maxk; k++) arr[i][j][k] = v;
}
void MEAM::meam_setup_global(int nelt, lattice_t *lat, int *ielement, double * /*atwt*/,
void MEAM::meam_setup_global(int nelt, MEAM::lattice_t *lat, int *ielement, double * /*atwt*/,
double *alpha, double *b0, double *b1, double *b2, double *b3,
double *alat, double *esub, double *asub, double *t0, double *t1,
double *t2, double *t3, double *rozero, int *ibar, double *b1m,

2
src/MEAM/meam_setup_param.cpp
View File

@ -78,7 +78,7 @@ void MEAM::meam_setup_param(int which, double value, int nindex, int *index /*in
{
//: index[0..2]
int i1, i2;
lattice_t vlat;
MEAM::lattice_t vlat;
*errorflag = 0;
switch (which) {

4
src/MEAM/pair_meam.cpp
View File

@ -370,7 +370,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
// allocate parameter arrays
std::vector<lattice_t> lat(nlibelements);
std::vector<MEAM::lattice_t> lat(nlibelements);
std::vector<int> ielement(nlibelements);
std::vector<int> ibar(nlibelements);
std::vector<double> z(nlibelements);
@ -601,7 +601,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile, int uidx)
// map lattce_meam value to an integer
if (which == 4) {
std::string lattice_type = values.next_string();
lattice_t latt;
MEAM::lattice_t latt;
if (!MEAM::str_to_lat(lattice_type, false, latt))
error->all(FLERR, uidx, "Unrecognized lattice type {} in MEAM parameter file {}:{}",
lattice_type, userfile, lineno);

7
src/MISC/fix_imd.cpp
View File

@ -83,7 +83,7 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
/* re-usable integer hash table code with static linkage. */
// NOLINTBEGIN
/** hash table top level data structure */
typedef struct taginthash_t {
struct taginthash_node_t **bucket; /* array of hash nodes */
@ -99,7 +99,7 @@ typedef struct taginthash_node_t {
tagint key; /* key for hash lookup */
struct taginthash_node_t *next; /* next node in hash chain */
} taginthash_node_t;
// NOLINTEND
#define HASH_FAIL -1
#define HASH_LIMIT 0.5
@ -348,6 +348,8 @@ static void id_sort(tagint *idmap, tagint left, tagint right)
#include <climits>
// NOLINTBEGIN
#if (INT_MAX == 2147483647)
typedef int int32;
#else
@ -455,6 +457,7 @@ struct commdata {
static MPI_Datatype MPI_CommData;
// NOLINTEND
/***************************************************************
* create class and parse arguments in LAMMPS script.
***************************************************************/

4
src/MISC/pair_list.cpp
View File

@ -58,9 +58,9 @@ static double mypow(double x, int n)
return yy;
}
typedef struct {
using dbl3_t = struct {
double x, y, z;
} dbl3_t;
};
/* ---------------------------------------------------------------------- */

4
src/OPENMP/domain_omp.cpp
View File

@ -24,9 +24,9 @@
using namespace LAMMPS_NS;
typedef struct {
using dbl3_t = struct {
double x, y, z;
} dbl3_t;
};
/* ----------------------------------------------------------------------
enforce PBC and modify box image flags for each atom

2
src/OPENMP/fix_rigid_nh_omp.cpp
View File

@ -46,7 +46,7 @@ using namespace FixConst;
using namespace MathConst;
using namespace RigidConst;
typedef struct { double x,y,z; } dbl3_t;
using dbl3_t = struct { double x,y,z; };
/* ----------------------------------------------------------------------
perform preforce velocity Verlet integration

4
src/OPENMP/fix_rigid_omp.cpp
View File

@ -42,9 +42,9 @@ using namespace FixConst;
using namespace MathConst;
using namespace RigidConst;
typedef struct {
using dbl3_t = struct {
double x, y, z;
} dbl3_t;
};
/* ---------------------------------------------------------------------- */

4
src/OPENMP/fix_rigid_small_omp.cpp
View File

@ -40,9 +40,9 @@ using namespace FixConst;
using namespace MathConst;
using namespace RigidConst;
typedef struct {
using dbl3_t = struct {
double x, y, z;
} dbl3_t;
};
// clang-format off
/* ---------------------------------------------------------------------- */

4
src/OPENMP/npair_bin_ghost_omp.h
View File

@ -13,12 +13,12 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairBinGhostOmp<0> NPairFullBinGhostOmp;
using NPairFullBinGhostOmp = NPairBinGhostOmp<0>;
NPairStyle(full/bin/ghost/omp,
NPairFullBinGhostOmp,
NP_FULL | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinGhostOmp<1> NPairHalfBinNewtoffGhostOmp;
using NPairHalfBinNewtoffGhostOmp = NPairBinGhostOmp<1>;
NPairStyle(half/bin/newtoff/ghost/omp,
NPairHalfBinNewtoffGhostOmp,
NP_HALF | NP_BIN | NP_GHOST | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);

32
src/OPENMP/npair_bin_omp.h
View File

@ -13,86 +13,86 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairBinOmp<0, 1, 0, 0, 0> NPairFullBinOmp;
using NPairFullBinOmp = NPairBinOmp<0, 1, 0, 0, 0>;
NPairStyle(full/bin/omp,
NPairFullBinOmp,
NP_FULL | NP_BIN | NP_OMP | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 0, 0, 0, 0> NPairHalfBinNewtoffOmp;
using NPairHalfBinNewtoffOmp = NPairBinOmp<1, 0, 0, 0, 0>;
NPairStyle(half/bin/newtoff/omp,
NPairHalfBinNewtoffOmp,
NP_HALF | NP_BIN | NP_OMP | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 1, 0, 0, 0> NPairHalfBinNewtonOmp;
using NPairHalfBinNewtonOmp = NPairBinOmp<1, 1, 0, 0, 0>;
NPairStyle(half/bin/newton/omp,
NPairHalfBinNewtonOmp,
NP_HALF | NP_BIN | NP_OMP | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBinOmp<1, 1, 1, 0, 0> NPairHalfBinNewtonTriOmp;
using NPairHalfBinNewtonTriOmp = NPairBinOmp<1, 1, 1, 0, 0>;
NPairStyle(half/bin/newton/tri/omp,
NPairHalfBinNewtonTriOmp,
NP_HALF | NP_BIN | NP_OMP | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairBinOmp<0, 1, 0, 1, 0> NPairFullSizeBinOmp;
using NPairFullSizeBinOmp = NPairBinOmp<0, 1, 0, 1, 0>;
NPairStyle(full/size/bin/omp,
NPairFullSizeBinOmp,
NP_FULL | NP_SIZE | NP_BIN | NP_OMP | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 0, 0, 1, 0> NPairHalfSizeBinNewtoffOmp;
using NPairHalfSizeBinNewtoffOmp = NPairBinOmp<1, 0, 0, 1, 0>;
NPairStyle(half/size/bin/newtoff/omp,
NPairHalfSizeBinNewtoffOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_OMP | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 1, 0, 1, 0> NPairHalfSizeBinNewtonOmp;
using NPairHalfSizeBinNewtonOmp = NPairBinOmp<1, 1, 0, 1, 0>;
NPairStyle(half/size/bin/newton/omp,
NPairHalfSizeBinNewtonOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_OMP | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBinOmp<1, 1, 1, 1, 0> NPairHalfSizeBinNewtonTriOmp;
using NPairHalfSizeBinNewtonTriOmp = NPairBinOmp<1, 1, 1, 1, 0>;
NPairStyle(half/size/bin/newton/tri/omp,
NPairHalfSizeBinNewtonTriOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_OMP | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairBinOmp<0, 1, 0, 0, 1> NPairFullBinAtomonlyOmp;
using NPairFullBinAtomonlyOmp = NPairBinOmp<0, 1, 0, 0, 1>;
NPairStyle(full/bin/atomonly/omp,
NPairFullBinAtomonlyOmp,
NP_FULL | NP_BIN | NP_OMP | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 0, 0, 0, 1> NPairHalfBinNewtoffAtomonlyOmp;
using NPairHalfBinNewtoffAtomonlyOmp = NPairBinOmp<1, 0, 0, 0, 1>;
NPairStyle(half/bin/newtoff/atomonly/omp,
NPairHalfBinNewtoffAtomonlyOmp,
NP_HALF | NP_BIN | NP_OMP | NP_ATOMONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 1, 0, 0, 1> NPairHalfBinNewtonAtomonlyOmp;
using NPairHalfBinNewtonAtomonlyOmp = NPairBinOmp<1, 1, 0, 0, 1>;
NPairStyle(half/bin/newton/atomonly/omp,
NPairHalfBinNewtonAtomonlyOmp,
NP_HALF | NP_BIN | NP_OMP | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBinOmp<1, 1, 1, 0, 1> NPairHalfBinNewtonTriAtomonlyOmp;
using NPairHalfBinNewtonTriAtomonlyOmp = NPairBinOmp<1, 1, 1, 0, 1>;
NPairStyle(half/bin/newton/tri/atomonly/omp,
NPairHalfBinNewtonTriAtomonlyOmp,
NP_HALF | NP_BIN | NP_OMP | NP_ATOMONLY | NP_NEWTON | NP_TRI);
typedef NPairBinOmp<0, 1, 0, 1, 1> NPairFullSizeBinAtomonlyOmp;
using NPairFullSizeBinAtomonlyOmp = NPairBinOmp<0, 1, 0, 1, 1>;
NPairStyle(full/size/bin/atomonly/omp,
NPairFullSizeBinAtomonlyOmp,
NP_FULL | NP_SIZE | NP_BIN | NP_OMP | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 0, 0, 1, 1> NPairHalfSizeBinNewtoffAtomonlyOmp;
using NPairHalfSizeBinNewtoffAtomonlyOmp = NPairBinOmp<1, 0, 0, 1, 1>;
NPairStyle(half/size/bin/newtoff/atomonly/omp,
NPairHalfSizeBinNewtoffAtomonlyOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_OMP | NP_ATOMONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBinOmp<1, 1, 0, 1, 1> NPairHalfSizeBinNewtonAtomonlyOmp;
using NPairHalfSizeBinNewtonAtomonlyOmp = NPairBinOmp<1, 1, 0, 1, 1>;
NPairStyle(half/size/bin/newton/atomonly/omp,
NPairHalfSizeBinNewtonAtomonlyOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_OMP | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBinOmp<1, 1, 1, 1, 1> NPairHalfSizeBinNewtonTriAtomonlyOmp;
using NPairHalfSizeBinNewtonTriAtomonlyOmp = NPairBinOmp<1, 1, 1, 1, 1>;
NPairStyle(half/size/bin/newton/tri/atomonly/omp,
NPairHalfSizeBinNewtonTriAtomonlyOmp,
NP_HALF | NP_SIZE | NP_BIN | NP_OMP | NP_ATOMONLY | NP_NEWTON | NP_TRI);

32
src/OPENMP/npair_halffull_omp.h
View File

@ -13,97 +13,97 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairHalffullOmp<0, 0, 0> NPairHalffullNewtoffOmp;
using NPairHalffullNewtoffOmp = NPairHalffullOmp<0, 0, 0>;
NPairStyle(halffull/newtoff/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_OMP);
typedef NPairHalffullOmp<0, 0, 0> NPairHalffullNewtoffOmp;
using NPairHalffullNewtoffOmp = NPairHalffullOmp<0, 0, 0>;
NPairStyle(halffull/newtoff/skip/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP);
typedef NPairHalffullOmp<0, 0, 0> NPairHalffullNewtoffOmp;
using NPairHalffullNewtoffOmp = NPairHalffullOmp<0, 0, 0>;
NPairStyle(halffull/newtoff/ghost/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_GHOST | NP_OMP);
typedef NPairHalffullOmp<0, 0, 0> NPairHalffullNewtoffOmp;
using NPairHalffullNewtoffOmp = NPairHalffullOmp<0, 0, 0>;
NPairStyle(halffull/newtoff/skip/ghost/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_OMP);
typedef NPairHalffullOmp<1, 0, 0> NPairHalffullNewtonOmp;
using NPairHalffullNewtonOmp = NPairHalffullOmp<1, 0, 0>;
NPairStyle(halffull/newton/omp,
NPairHalffullNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_OMP);
typedef NPairHalffullOmp<1, 1, 0> NPairHalffullNewtonTriOmp;
using NPairHalffullNewtonTriOmp = NPairHalffullOmp<1, 1, 0>;
NPairStyle(halffull/newton/tri/omp,
NPairHalffullNewtonTriOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_TRI | NP_OMP);
typedef NPairHalffullOmp<1, 0, 0> NPairHalffullNewtonOmp;
using NPairHalffullNewtonOmp = NPairHalffullOmp<1, 0, 0>;
NPairStyle(halffull/newton/skip/omp,
NPairHalffullNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_SKIP | NP_OMP);
typedef NPairHalffullOmp<1, 1, 0> NPairHalffullNewtonTriOmp;
using NPairHalffullNewtonTriOmp = NPairHalffullOmp<1, 1, 0>;
NPairStyle(halffull/newton/tri/skip/omp,
NPairHalffullNewtonTriOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_TRI | NP_SKIP | NP_OMP);
typedef NPairHalffullOmp<0, 0, 1> NPairHalffullTrimNewtoffOmp;
using NPairHalffullTrimNewtoffOmp = NPairHalffullOmp<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/omp,
NPairHalffullTrimNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<0, 0, 1> NPairHalffullTrimNewtoffOmp;
using NPairHalffullTrimNewtoffOmp = NPairHalffullOmp<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/skip/omp,
NPairHalffullTrimNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<0, 0, 1> NPairHalffullTrimNewtoffOmp;
using NPairHalffullTrimNewtoffOmp = NPairHalffullOmp<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/ghost/omp,
NPairHalffullTrimNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<0, 0, 1> NPairHalffullTrimNewtoffOmp;
using NPairHalffullTrimNewtoffOmp = NPairHalffullOmp<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/skip/ghost/omp,
NPairHalffullTrimNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<1, 0, 1> NPairHalffullTrimNewtonOmp;
using NPairHalffullTrimNewtonOmp = NPairHalffullOmp<1, 0, 1>;
NPairStyle(halffull/trim/newton/omp,
NPairHalffullTrimNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<1, 1, 1> NPairHalffullTrimNewtonTriOmp;
using NPairHalffullTrimNewtonTriOmp = NPairHalffullOmp<1, 1, 1>;
NPairStyle(halffull/trim/newton/tri/omp,
NPairHalffullTrimNewtonTriOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_TRI | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<1, 0, 1> NPairHalffullTrimNewtonOmp;
using NPairHalffullTrimNewtonOmp = NPairHalffullOmp<1, 0, 1>;
NPairStyle(halffull/trim/newton/skip/omp,
NPairHalffullTrimNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_SKIP | NP_TRIM | NP_OMP);
typedef NPairHalffullOmp<1, 1, 1> NPairHalffullTrimNewtonTriOmp;
using NPairHalffullTrimNewtonTriOmp = NPairHalffullOmp<1, 1, 1>;
NPairStyle(halffull/trim/newton/tri/skip/omp,
NPairHalffullTrimNewtonTriOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |

16
src/OPENMP/npair_multi_old_omp.h
View File

@ -13,44 +13,44 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairMultiOldOmp<0, 1, 0, 0> NPairFullMultiOldOmp;
using NPairFullMultiOldOmp = NPairMultiOldOmp<0, 1, 0, 0>;
NPairStyle(full/multi/old/omp,
NPairFullMultiOldOmp,
NP_FULL | NP_MULTI_OLD | NP_OMP |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOldOmp<1, 0, 0, 0> NPairHalfMultiOldNewtoffOmp;
using NPairHalfMultiOldNewtoffOmp = NPairMultiOldOmp<1, 0, 0, 0>;
NPairStyle(half/multi/old/newtoff/omp,
NPairHalfMultiOldNewtoffOmp,
NP_HALF | NP_MULTI_OLD | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOldOmp<1, 1, 0, 0> NPairHalfMultiOldNewtonOmp;
using NPairHalfMultiOldNewtonOmp = NPairMultiOldOmp<1, 1, 0, 0>;
NPairStyle(half/multi/old/newton/omp,
NPairHalfMultiOldNewtonOmp,
NP_HALF | NP_MULTI_OLD | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOldOmp<1, 1, 1, 0> NPairHalfMultiOldNewtonTriOmp;
using NPairHalfMultiOldNewtonTriOmp = NPairMultiOldOmp<1, 1, 1, 0>;
NPairStyle(half/multi/old/newton/tri/omp,
NPairHalfMultiOldNewtonTriOmp,
NP_HALF | NP_MULTI_OLD | NP_OMP | NP_NEWTON | NP_TRI);
typedef NPairMultiOldOmp<0, 1, 0, 1> NPairFullSizeMultiOldOmp;
using NPairFullSizeMultiOldOmp = NPairMultiOldOmp<0, 1, 0, 1>;
NPairStyle(full/size/multi/old/omp,
NPairFullSizeMultiOldOmp,
NP_FULL | NP_SIZE | NP_MULTI_OLD | NP_OMP |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOldOmp<1, 0, 0, 1> NPairHalfSizeMultiOldNewtoffOmp;
using NPairHalfSizeMultiOldNewtoffOmp = NPairMultiOldOmp<1, 0, 0, 1>;
NPairStyle(half/size/multi/old/newtoff/omp,
NPairHalfSizeMultiOldNewtoffOmp,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOldOmp<1, 1, 0, 1> NPairHalfSizeMultiOldNewtonOmp;
using NPairHalfSizeMultiOldNewtonOmp = NPairMultiOldOmp<1, 1, 0, 1>;
NPairStyle(half/size/multi/old/newton/omp,
NPairHalfSizeMultiOldNewtonOmp,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOldOmp<1, 1, 1, 1> NPairHalfSizeMultiOldNewtonTriOmp;
using NPairHalfSizeMultiOldNewtonTriOmp = NPairMultiOldOmp<1, 1, 1, 1>;
NPairStyle(half/size/multi/old/newton/tri/omp,
NPairHalfSizeMultiOldNewtonTriOmp,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_OMP | NP_NEWTON | NP_TRI);

32
src/OPENMP/npair_multi_omp.h
View File

@ -13,82 +13,82 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairMultiOmp<0, 1, 0, 0, 0> NPairFullMultiOmp;
using NPairFullMultiOmp = NPairMultiOmp<0, 1, 0, 0, 0>;
NPairStyle(full/multi/omp,
NPairFullMultiOmp,
NP_FULL | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 0, 0, 0, 0> NPairHalfMultiNewtoffOmp;
using NPairHalfMultiNewtoffOmp = NPairMultiOmp<1, 0, 0, 0, 0>;
NPairStyle(half/multi/newtoff/omp,
NPairHalfMultiNewtoffOmp,
NP_HALF | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 1, 0, 0, 0> NPairHalfMultiNewtonOmp;
using NPairHalfMultiNewtonOmp = NPairMultiOmp<1, 1, 0, 0, 0>;
NPairStyle(half/multi/newton/omp,
NPairHalfMultiNewtonOmp,
NP_HALF | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOmp<1, 1, 1, 0, 0> NPairHalfMultiNewtonTriOmp;
using NPairHalfMultiNewtonTriOmp = NPairMultiOmp<1, 1, 1, 0, 0>;
NPairStyle(half/multi/newton/tri/omp,
NPairHalfMultiNewtonTriOmp,
NP_HALF | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTON | NP_TRI);
typedef NPairMultiOmp<0, 1, 0, 1, 0> NPairFullSizeMultiOmp;
using NPairFullSizeMultiOmp = NPairMultiOmp<0, 1, 0, 1, 0>;
NPairStyle(full/size/multi/omp,
NPairFullSizeMultiOmp,
NP_FULL | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 0, 0, 1, 0> NPairHalfSizeMultiNewtoffOmp;
using NPairHalfSizeMultiNewtoffOmp = NPairMultiOmp<1, 0, 0, 1, 0>;
NPairStyle(half/size/multi/newtoff/omp,
NPairHalfSizeMultiNewtoffOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 1, 0, 1, 0> NPairHalfSizeMultiNewtonOmp;
using NPairHalfSizeMultiNewtonOmp = NPairMultiOmp<1, 1, 0, 1, 0>;
NPairStyle(half/size/multi/newton/omp,
NPairHalfSizeMultiNewtonOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOmp<1, 1, 1, 1, 0> NPairHalfSizeMultiNewtonTriOmp;
using NPairHalfSizeMultiNewtonTriOmp = NPairMultiOmp<1, 1, 1, 1, 0>;
NPairStyle(half/size/multi/newton/tri/omp,
NPairHalfSizeMultiNewtonTriOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_OMP | NP_NEWTON | NP_TRI);
typedef NPairMultiOmp<0, 1, 0, 0, 1> NPairFullMultiAtomonlyOmp;
using NPairFullMultiAtomonlyOmp = NPairMultiOmp<0, 1, 0, 0, 1>;
NPairStyle(full/multi/atomonly/omp,
NPairFullMultiAtomonlyOmp,
NP_FULL | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 0, 0, 0, 1> NPairHalfMultiAtomonlyNewtoffOmp;
using NPairHalfMultiAtomonlyNewtoffOmp = NPairMultiOmp<1, 0, 0, 0, 1>;
NPairStyle(half/multi/atomonly/newtoff/omp,
NPairHalfMultiAtomonlyNewtoffOmp,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 1, 0, 0, 1> NPairHalfMultiAtomonlyNewtonOmp;
using NPairHalfMultiAtomonlyNewtonOmp = NPairMultiOmp<1, 1, 0, 0, 1>;
NPairStyle(half/multi/atomonly/newton/omp,
NPairHalfMultiAtomonlyNewtonOmp,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOmp<1, 1, 1, 0, 1> NPairHalfMultiAtomonlyNewtonTriOmp;
using NPairHalfMultiAtomonlyNewtonTriOmp = NPairMultiOmp<1, 1, 1, 0, 1>;
NPairStyle(half/multi/atomonly/newton/tri/omp,
NPairHalfMultiAtomonlyNewtonTriOmp,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTON | NP_TRI);
typedef NPairMultiOmp<0, 1, 0, 1, 1> NPairFullSizeMultiAtomonlyOmp;
using NPairFullSizeMultiAtomonlyOmp = NPairMultiOmp<0, 1, 0, 1, 1>;
NPairStyle(full/size/multi/atomonly/omp,
NPairFullSizeMultiAtomonlyOmp,
NP_FULL | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 0, 0, 1, 1> NPairHalfSizeMultiAtomonlyNewtoffOmp;
using NPairHalfSizeMultiAtomonlyNewtoffOmp = NPairMultiOmp<1, 0, 0, 1, 1>;
NPairStyle(half/size/multi/atomonly/newtoff/omp,
NPairHalfSizeMultiAtomonlyNewtoffOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOmp<1, 1, 0, 1, 1> NPairHalfSizeMultiAtomonlyNewtonOmp;
using NPairHalfSizeMultiAtomonlyNewtonOmp = NPairMultiOmp<1, 1, 0, 1, 1>;
NPairStyle(half/size/multi/atomonly/newton/omp,
NPairHalfSizeMultiAtomonlyNewtonOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOmp<1, 1, 1, 1, 1> NPairHalfSizeMultiAtomonlyNewtonTriOmp;
using NPairHalfSizeMultiAtomonlyNewtonTriOmp = NPairMultiOmp<1, 1, 1, 1, 1>;
NPairStyle(half/size/multi/atomonly/newton/tri/omp,
NPairHalfSizeMultiAtomonlyNewtonTriOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_OMP | NP_NEWTON | NP_TRI);

4
src/OPENMP/npair_nsq_ghost_omp.h
View File

@ -13,12 +13,12 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairNsqGhostOmp<0> NPairFullNsqGhostOmp;
using NPairFullNsqGhostOmp = NPairNsqGhostOmp<0>;
NPairStyle(full/nsq/ghost/omp,
NPairFullNsqGhostOmp,
NP_FULL | NP_NSQ | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_OMP | NP_ORTHO | NP_TRI);
typedef NPairNsqGhostOmp<1> NPairHalfNsqNewtoffGhostOmp;
using NPairHalfNsqNewtoffGhostOmp = NPairNsqGhostOmp<1>;
NPairStyle(half/nsq/newtoff/ghost/omp,
NPairHalfNsqNewtoffGhostOmp,
NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_OMP | NP_ORTHO | NP_TRI);

16
src/OPENMP/npair_nsq_omp.h
View File

@ -14,42 +14,42 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairNsqOmp<0, 1, 0, 0> NPairFullNsqOmp;
using NPairFullNsqOmp = NPairNsqOmp<0, 1, 0, 0>;
NPairStyle(full/nsq/omp,
NPairFullNsqOmp,
NP_FULL | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsqOmp<1, 0, 0, 0> NPairHalfNsqNewtoffOmp;
using NPairHalfNsqNewtoffOmp = NPairNsqOmp<1, 0, 0, 0>;
NPairStyle(half/nsq/newtoff/omp,
NPairHalfNsqNewtoffOmp,
NP_HALF | NP_NSQ | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsqOmp<1, 1, 0, 0> NPairHalfNsqNewtonOmp;
using NPairHalfNsqNewtonOmp = NPairNsqOmp<1, 1, 0, 0>;
NPairStyle(half/nsq/newton/omp,
NPairHalfNsqNewtonOmp,
NP_HALF | NP_NSQ | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairNsqOmp<1, 1, 1, 0> NPairHalfNsqNewtonTriOmp;
using NPairHalfNsqNewtonTriOmp = NPairNsqOmp<1, 1, 1, 0>;
NPairStyle(half/nsq/newton/tri/omp,
NPairHalfNsqNewtonTriOmp,
NP_HALF | NP_NSQ | NP_OMP | NP_NEWTON | NP_TRI);
typedef NPairNsqOmp<0, 1, 0, 1> NPairFullSizeNsqOmp;
using NPairFullSizeNsqOmp = NPairNsqOmp<0, 1, 0, 1>;
NPairStyle(full/size/nsq/omp,
NPairFullSizeNsqOmp,
NP_FULL | NP_SIZE | NP_NSQ | NP_OMP | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsqOmp<1, 0, 0, 1> NPairHalfSizeNsqNewtoffOmp;
using NPairHalfSizeNsqNewtoffOmp = NPairNsqOmp<1, 0, 0, 1>;
NPairStyle(half/size/nsq/newtoff/omp,
NPairHalfSizeNsqNewtoffOmp,
NP_HALF | NP_SIZE | NP_NSQ | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsqOmp<1, 1, 0, 1> NPairHalfSizeNsqNewtonOmp;
using NPairHalfSizeNsqNewtonOmp = NPairNsqOmp<1, 1, 0, 1>;
NPairStyle(half/size/nsq/newton/omp,
NPairHalfSizeNsqNewtonOmp,
NP_HALF | NP_SIZE | NP_NSQ | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairNsqOmp<1, 1, 1, 1> NPairHalfSizeNsqNewtonTriOmp;
using NPairHalfSizeNsqNewtonTriOmp = NPairNsqOmp<1, 1, 1, 1>;
NPairStyle(half/size/nsq/newton/tri/omp,
NPairHalfSizeNsqNewtonTriOmp,
NP_HALF | NP_SIZE | NP_NSQ | NP_OMP | NP_NEWTON | NP_TRI);

6
src/OPENMP/npair_respa_bin_omp.h
View File

@ -13,17 +13,17 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairRespaBinOmp<0, 0> NPairHalfRespaBinNewtoffOmp;
using NPairHalfRespaBinNewtoffOmp = NPairRespaBinOmp<0, 0>;
NPairStyle(half/respa/bin/newtoff,
NPairHalfRespaBinNewtoffOmp,
NP_HALF | NP_RESPA | NP_BIN | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairRespaBinOmp<1, 0> NPairHalfRespaBinNewtonOmp;
using NPairHalfRespaBinNewtonOmp = NPairRespaBinOmp<1, 0>;
NPairStyle(half/respa/bin/newton/omp,
NPairHalfRespaBinNewtonOmp,
NP_HALF | NP_RESPA | NP_BIN | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairRespaBinOmp<1, 1> NPairHalfRespaBinNewtonTriOmp;
using NPairHalfRespaBinNewtonTriOmp = NPairRespaBinOmp<1, 1>;
NPairStyle(half/respa/bin/newton/tri/omp,
NPairHalfRespaBinNewtonTriOmp,
NP_HALF | NP_RESPA | NP_BIN | NP_OMP | NP_NEWTON | NP_TRI);

6
src/OPENMP/npair_respa_nsq_omp.h
View File

@ -13,17 +13,17 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairRespaNsqOmp<0,0> NPairHalfRespaNsqNewtoffOmp;
using NPairHalfRespaNsqNewtoffOmp = NPairRespaNsqOmp<0,0>;
NPairStyle(half/respa/nsq/newtoff/omp,
NPairHalfRespaNsqNewtoffOmp,
NP_HALF | NP_RESPA | NP_NSQ | NP_OMP | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairRespaNsqOmp<1,0> NPairHalfRespaNsqNewtonOmp;
using NPairHalfRespaNsqNewtonOmp = NPairRespaNsqOmp<1,0>;
NPairStyle(half/respa/nsq/newton/omp,
NPairHalfRespaNsqNewtonOmp,
NP_HALF | NP_RESPA | NP_NSQ | NP_OMP | NP_NEWTON | NP_ORTHO);
typedef NPairRespaNsqOmp<1,1> NPairHalfRespaNsqNewtonTriOmp;
using NPairHalfRespaNsqNewtonTriOmp = NPairRespaNsqOmp<1,1>;
NPairStyle(half/respa/nsq/newton/tri/omp,
NPairHalfRespaNsqNewtonTriOmp,
NP_HALF | NP_RESPA | NP_NSQ | NP_OMP | NP_NEWTON | NP_TRI);

2
src/OPT/pair_eam_opt.cpp
View File

@ -67,6 +67,7 @@ void PairEAMOpt::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
{
// NOLINTBEGIN
typedef struct {
double x, y, z;
} vec3_t;
@ -82,6 +83,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
double z2r0, z2r1, z2r2, z2r3, z2r4, z2r5, z2r6;
double _pad[3];
} fast_gamma_t;
// NOLINTEND
int i, j, ii, jj, inum, jnum, itype, jtype;
double evdwl = 0.0;

3
src/OPT/pair_lj_charmm_coul_long_opt.cpp
View File

@ -61,13 +61,14 @@ void PairLJCharmmCoulLongOpt::compute(int eflag, int vflag)
template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
void PairLJCharmmCoulLongOpt::eval()
{
// NOLINTBEGIN
typedef struct { double x,y,z; } vec3_t;
typedef struct {
double cutsq,lj1,lj2,lj3,lj4,offset;
double _pad[2];
} fast_alpha_t;
// NOLINTEND
int i,j,ii,jj,inum,jnum,itype,jtype,itable,sbindex;
double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;

2
src/OPT/pair_lj_cut_opt.cpp
View File

@ -56,12 +56,14 @@ void PairLJCutOpt::compute(int eflag, int vflag)
template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
void PairLJCutOpt::eval()
{
// NOLINTBEGIN
typedef struct { double x,y,z; } vec3_t;
typedef struct {
double cutsq,lj1,lj2,lj3,lj4,offset;
double _pad[2];
} fast_alpha_t;
// NOLINTEND
int i,j,ii,jj,inum,jnum,itype,jtype,sbindex;
double factor_lj;

2
src/OPT/pair_morse_opt.cpp
View File

@ -57,12 +57,14 @@ void PairMorseOpt::compute(int eflag, int vflag)
template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
void PairMorseOpt::eval()
{
// NOLINTBEGIN
typedef struct { double x,y,z; } vec3_t;
typedef struct {
double cutsq,r0,alpha,morse1,d0,offset;
double _pad[2];
} fast_alpha_t;
// NOLINTEND
int i,j,ii,jj,inum,jnum,itype,jtype,sbindex;
double factor_lj;

2
src/OPT/pair_ufm_opt.cpp
View File

@ -56,12 +56,14 @@ void PairUFMOpt::compute(int eflag, int vflag)
template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
void PairUFMOpt::eval()
{
// NOLINTBEGIN
typedef struct { double x,y,z; } vec3_t;
typedef struct {
double cutsq,uf1,uf2,uf3,scale,offset;
double _pad[2];
} fast_alpha_t;
// NOLINTEND
int i,j,ii,jj,inum,jnum,itype,jtype,sbindex;
double factor_lj;

2
src/lammpsplugin.h
View File

@ -18,6 +18,7 @@
#ifdef __cplusplus
extern "C" {
#endif
// NOLINTBEGIN
typedef void *(lammpsplugin_factory1) (void *);
typedef void *(lammpsplugin_factory2) (void *, int, char **);
@ -42,6 +43,7 @@ typedef void (*lammpsplugin_initfunc)(void *, void *, void *);
// to load a plugin; uses C bindings
void lammpsplugin_init(void *, void *, void *);
// NOLINTEND
#ifdef __cplusplus
}

5
src/library.h
View File

@ -38,6 +38,8 @@
#include <stdint.h> /* for int64_t */
#endif
// NOLINTBEGIN
/** Data type constants for extracting data from atoms, computes and fixes
*
* Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``,
@ -300,13 +302,11 @@ int64_t lammps_encode_image_flags(int ix, int iy, int iz);
void lammps_decode_image_flags(int64_t image, int *flags);
#endif
// BEGIN_NOLINT
#if defined(LAMMPS_BIGBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
#else
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
#endif
// END_NOLINT
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr,
void *ptr);
@ -330,6 +330,7 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
int lammps_set_show_error(void *handle, const int flag);
int lammps_python_api_version();
// NOLINTBEGIN
#ifdef __cplusplus
}

32
src/npair_bin.h
View File

@ -13,86 +13,86 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairBin<0, 1, 0, 0, 0> NPairFullBin;
using NPairFullBin = NPairBin<0, 1, 0, 0, 0>;
NPairStyle(full/bin,
NPairFullBin,
NP_FULL | NP_BIN | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 0, 0, 0, 0> NPairHalfBinNewtoff;
using NPairHalfBinNewtoff = NPairBin<1, 0, 0, 0, 0>;
NPairStyle(half/bin/newtoff,
NPairHalfBinNewtoff,
NP_HALF | NP_BIN | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 1, 0, 0, 0> NPairHalfBinNewton;
using NPairHalfBinNewton = NPairBin<1, 1, 0, 0, 0>;
NPairStyle(half/bin/newton,
NPairHalfBinNewton,
NP_HALF | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBin<1, 1, 1, 0, 0> NPairHalfBinNewtonTri;
using NPairHalfBinNewtonTri = NPairBin<1, 1, 1, 0, 0>;
NPairStyle(half/bin/newton/tri,
NPairHalfBinNewtonTri,
NP_HALF | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairBin<0, 1, 0, 1, 0> NPairFullSizeBin;
using NPairFullSizeBin = NPairBin<0, 1, 0, 1, 0>;
NPairStyle(full/size/bin,
NPairFullSizeBin,
NP_FULL | NP_SIZE | NP_BIN | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 0, 0, 1, 0> NPairHalfSizeBinNewtoff;
using NPairHalfSizeBinNewtoff = NPairBin<1, 0, 0, 1, 0>;
NPairStyle(half/size/bin/newtoff,
NPairHalfSizeBinNewtoff,
NP_HALF | NP_SIZE | NP_BIN | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 1, 0, 1, 0> NPairHalfSizeBinNewton;
using NPairHalfSizeBinNewton = NPairBin<1, 1, 0, 1, 0>;
NPairStyle(half/size/bin/newton,
NPairHalfSizeBinNewton,
NP_HALF | NP_SIZE | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBin<1, 1, 1, 1, 0> NPairHalfSizeBinNewtonTri;
using NPairHalfSizeBinNewtonTri = NPairBin<1, 1, 1, 1, 0>;
NPairStyle(half/size/bin/newton/tri,
NPairHalfSizeBinNewtonTri,
NP_HALF | NP_SIZE | NP_BIN | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairBin<0, 1, 0, 0, 1> NPairFullBinAtomonly;
using NPairFullBinAtomonly = NPairBin<0, 1, 0, 0, 1>;
NPairStyle(full/bin/atomonly,
NPairFullBinAtomonly,
NP_FULL | NP_BIN | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 0, 0, 0, 1> NPairHalfBinAtomonlyNewtoff;
using NPairHalfBinAtomonlyNewtoff = NPairBin<1, 0, 0, 0, 1>;
NPairStyle(half/bin/atomonly/newtoff,
NPairHalfBinAtomonlyNewtoff,
NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 1, 0, 0, 1> NPairHalfBinAtomonlyNewton;
using NPairHalfBinAtomonlyNewton = NPairBin<1, 1, 0, 0, 1>;
NPairStyle(half/bin/atomonly/newton,
NPairHalfBinAtomonlyNewton,
NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBin<1, 1, 1, 0, 1> NPairHalfBinAtomonlyNewtonTri;
using NPairHalfBinAtomonlyNewtonTri = NPairBin<1, 1, 1, 0, 1>;
NPairStyle(half/bin/atomonly/newton/tri,
NPairHalfBinAtomonlyNewtonTri,
NP_HALF | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_TRI);
typedef NPairBin<0, 1, 0, 1, 1> NPairFullSizeBinAtomonly;
using NPairFullSizeBinAtomonly = NPairBin<0, 1, 0, 1, 1>;
NPairStyle(full/size/bin/atomonly,
NPairFullSizeBinAtomonly,
NP_FULL | NP_SIZE | NP_BIN | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 0, 0, 1, 1> NPairHalfSizeBinAtomonlyNewtoff;
using NPairHalfSizeBinAtomonlyNewtoff = NPairBin<1, 0, 0, 1, 1>;
NPairStyle(half/size/bin/atomonly/newtoff,
NPairHalfSizeBinAtomonlyNewtoff,
NP_HALF | NP_SIZE | NP_BIN | NP_ATOMONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairBin<1, 1, 0, 1, 1> NPairHalfSizeBinAtomonlyNewton;
using NPairHalfSizeBinAtomonlyNewton = NPairBin<1, 1, 0, 1, 1>;
NPairStyle(half/size/bin/atomonly/newton,
NPairHalfSizeBinAtomonlyNewton,
NP_HALF | NP_SIZE | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairBin<1, 1, 1, 1, 1> NPairHalfSizeBinAtomonlyNewtonTri;
using NPairHalfSizeBinAtomonlyNewtonTri = NPairBin<1, 1, 1, 1, 1>;
NPairStyle(half/size/bin/atomonly/newton/tri,
NPairHalfSizeBinAtomonlyNewtonTri,
NP_HALF | NP_SIZE | NP_BIN | NP_ATOMONLY | NP_NEWTON | NP_TRI);

4
src/npair_bin_ghost.h
View File

@ -13,12 +13,12 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairBinGhost<0> NPairFullBinGhost;
using NPairFullBinGhost = NPairBinGhost<0>;
NPairStyle(full/bin/ghost,
NPairFullBinGhost,
NP_FULL | NP_BIN | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
typedef NPairBinGhost<1> NPairHalfBinGhostNewtoff;
using NPairHalfBinGhostNewtoff = NPairBinGhost<1>;
NPairStyle(half/bin/ghost/newtoff,
NPairHalfBinGhostNewtoff,
NP_HALF | NP_BIN | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);

32
src/npair_halffull.h
View File

@ -13,97 +13,97 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairHalffull<0, 0, 0> NPairHalffullNewtoff;
using NPairHalffullNewtoff = NPairHalffull<0, 0, 0>;
NPairStyle(halffull/newtoff,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI);
typedef NPairHalffull<0, 0, 0> NPairHalffullNewtoff;
using NPairHalffullNewtoff = NPairHalffull<0, 0, 0>;
NPairStyle(halffull/newtoff/skip,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP);
typedef NPairHalffull<0, 0, 0> NPairHalffullNewtoff;
using NPairHalffullNewtoff = NPairHalffull<0, 0, 0>;
NPairStyle(halffull/newtoff/ghost,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_GHOST);
typedef NPairHalffull<0, 0, 0> NPairHalffullNewtoff;
using NPairHalffullNewtoff = NPairHalffull<0, 0, 0>;
NPairStyle(halffull/newtoff/skip/ghost,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST);
typedef NPairHalffull<1, 0, 0> NPairHalffullNewton;
using NPairHalffullNewton = NPairHalffull<1, 0, 0>;
NPairStyle(halffull/newton,
NPairHalffullNewton,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO);
typedef NPairHalffull<1, 1, 0> NPairHalffullNewtonTri;
using NPairHalffullNewtonTri = NPairHalffull<1, 1, 0>;
NPairStyle(halffull/newton/tri,
NPairHalffullNewtonTri,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_TRI);
typedef NPairHalffull<1, 0, 0> NPairHalffullNewton;
using NPairHalffullNewton = NPairHalffull<1, 0, 0>;
NPairStyle(halffull/newton/skip,
NPairHalffullNewton,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_SKIP);
typedef NPairHalffull<1, 1, 0> NPairHalffullNewtonTri;
using NPairHalffullNewtonTri = NPairHalffull<1, 1, 0>;
NPairStyle(halffull/newton/skip/tri,
NPairHalffullNewtonTri,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_TRI | NP_SKIP);
typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff;
using NPairHalffullTrimNewtoff = NPairHalffull<0, 0, 1>;
NPairStyle(halffull/trim/newtoff,
NPairHalffullTrimNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_TRIM);
typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff;
using NPairHalffullTrimNewtoff = NPairHalffull<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/skip,
NPairHalffullTrimNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM);
typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff;
using NPairHalffullTrimNewtoff = NPairHalffull<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/ghost,
NPairHalffullTrimNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM);
typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff;
using NPairHalffullTrimNewtoff = NPairHalffull<0, 0, 1>;
NPairStyle(halffull/trim/newtoff/skip/ghost,
NPairHalffullTrimNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM);
typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton;
using NPairHalffullTrimNewton = NPairHalffull<1, 0, 1>;
NPairStyle(halffull/trim/newton,
NPairHalffullTrimNewton,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_TRIM);
typedef NPairHalffull<1, 1, 1> NPairHalffullTrimNewtonTri;
using NPairHalffullTrimNewtonTri = NPairHalffull<1, 1, 1>;
NPairStyle(halffull/trim/newton/tri,
NPairHalffullTrimNewtonTri,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_TRI | NP_TRIM);
typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton;
using NPairHalffullTrimNewton = NPairHalffull<1, 0, 1>;
NPairStyle(halffull/trim/newton/skip,
NPairHalffullTrimNewton,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_SKIP | NP_TRIM);
typedef NPairHalffull<1, 1, 1> NPairHalffullTrimNewtonTri;
using NPairHalffullTrimNewtonTri = NPairHalffull<1, 1, 1>;
NPairStyle(halffull/trim/newton/tri/skip,
NPairHalffullTrimNewtonTri,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |

32
src/npair_multi.h
View File

@ -13,86 +13,86 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairMulti<0, 1, 0, 0, 0> NPairFullMulti;
using NPairFullMulti = NPairMulti<0, 1, 0, 0, 0>;
NPairStyle(full/multi,
NPairFullMulti,
NP_FULL | NP_MULTI | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 0, 0, 0, 0> NPairHalfMultiNewtoff;
using NPairHalfMultiNewtoff = NPairMulti<1, 0, 0, 0, 0>;
NPairStyle(half/multi/newtoff,
NPairHalfMultiNewtoff,
NP_HALF | NP_MULTI | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 1, 0, 0, 0> NPairHalfMultiNewton;
using NPairHalfMultiNewton = NPairMulti<1, 1, 0, 0, 0>;
NPairStyle(half/multi/newton,
NPairHalfMultiNewton,
NP_HALF | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 0, 0> NPairHalfMultiNewtonTri;
using NPairHalfMultiNewtonTri = NPairMulti<1, 1, 1, 0, 0>;
NPairStyle(half/multi/newton/tri,
NPairHalfMultiNewtonTri,
NP_HALF | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairMulti<0, 1, 0, 1, 0> NPairFullSizeMulti;
using NPairFullSizeMulti = NPairMulti<0, 1, 0, 1, 0>;
NPairStyle(full/size/multi,
NPairFullSizeMulti,
NP_FULL | NP_SIZE | NP_MULTI | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 0, 0, 1, 0> NPairHalfSizeMultiNewtoff;
using NPairHalfSizeMultiNewtoff = NPairMulti<1, 0, 0, 1, 0>;
NPairStyle(half/size/multi/newtoff,
NPairHalfSizeMultiNewtoff,
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 1, 0, 1, 0> NPairHalfSizeMultiNewton;
using NPairHalfSizeMultiNewton = NPairMulti<1, 1, 0, 1, 0>;
NPairStyle(half/size/multi/newton,
NPairHalfSizeMultiNewton,
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 1, 0> NPairHalfSizeMultiNewtonTri;
using NPairHalfSizeMultiNewtonTri = NPairMulti<1, 1, 1, 1, 0>;
NPairStyle(half/size/multi/newton/tri,
NPairHalfSizeMultiNewtonTri,
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairMulti<0, 1, 0, 0, 1> NPairFullMultiAtomonly;
using NPairFullMultiAtomonly = NPairMulti<0, 1, 0, 0, 1>;
NPairStyle(full/multi/atomonly,
NPairFullMultiAtomonly,
NP_FULL | NP_MULTI | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 0, 0, 0, 1> NPairHalfMultiAtomonlyNewtoff;
using NPairHalfMultiAtomonlyNewtoff = NPairMulti<1, 0, 0, 0, 1>;
NPairStyle(half/multi/atomonly/newtoff,
NPairHalfMultiAtomonlyNewtoff,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 1, 0, 0, 1> NPairHalfMultiAtomonlyNewton;
using NPairHalfMultiAtomonlyNewton = NPairMulti<1, 1, 0, 0, 1>;
NPairStyle(half/multi/atomonly/newton,
NPairHalfMultiAtomonlyNewton,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 0, 1> NPairHalfMultiAtomonlyNewtonTri;
using NPairHalfMultiAtomonlyNewtonTri = NPairMulti<1, 1, 1, 0, 1>;
NPairStyle(half/multi/atomonly/newton/tri,
NPairHalfMultiAtomonlyNewtonTri,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_NEWTON | NP_TRI);
typedef NPairMulti<0, 1, 0, 1, 1> NPairFullSizeMultiAtomonly;
using NPairFullSizeMultiAtomonly = NPairMulti<0, 1, 0, 1, 1>;
NPairStyle(full/size/multi/atomonly,
NPairFullSizeMultiAtomonly,
NP_FULL | NP_SIZE | NP_MULTI | NP_ATOMONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 0, 0, 1, 1> NPairHalfSizeMultiAtomonlyNewtoff;
using NPairHalfSizeMultiAtomonlyNewtoff = NPairMulti<1, 0, 0, 1, 1>;
NPairStyle(half/size/multi/atomonly/newtoff,
NPairHalfSizeMultiAtomonlyNewtoff,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 1, 0, 1, 1> NPairHalfSizeMultiAtomonlyNewton;
using NPairHalfSizeMultiAtomonlyNewton = NPairMulti<1, 1, 0, 1, 1>;
NPairStyle(half/size/multi/atomonly/newton,
NPairHalfSizeMultiAtomonlyNewton,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 1, 1> NPairHalfSizeMultiAtomonlyNewtonTri;
using NPairHalfSizeMultiAtomonlyNewtonTri = NPairMulti<1, 1, 1, 1, 1>;
NPairStyle(half/size/multi/atomonly/newton/tri,
NPairHalfSizeMultiAtomonlyNewtonTri,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_NEWTON | NP_TRI);

16
src/npair_multi_old.h
View File

@ -13,44 +13,44 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairMultiOld<0, 1, 0, 0> NPairFullMultiOld;
using NPairFullMultiOld = NPairMultiOld<0, 1, 0, 0>;
NPairStyle(full/multi/old,
NPairFullMultiOld,
NP_FULL | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOld<1, 0, 0, 0> NPairHalfMultiOldNewtoff;
using NPairHalfMultiOldNewtoff = NPairMultiOld<1, 0, 0, 0>;
NPairStyle(half/multi/old/newtoff,
NPairHalfMultiOldNewtoff,
NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOld<1, 1, 0, 0> NPairHalfMultiOldNewton;
using NPairHalfMultiOldNewton = NPairMultiOld<1, 1, 0, 0>;
NPairStyle(half/multi/old/newton,
NPairHalfMultiOldNewton,
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOld<1, 1, 1, 0> NPairHalfMultiOldNewtonTri;
using NPairHalfMultiOldNewtonTri = NPairMultiOld<1, 1, 1, 0>;
NPairStyle(half/multi/old/newton/tri,
NPairHalfMultiOldNewtonTri,
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI);
typedef NPairMultiOld<0, 1, 0, 1> NPairFullSizeMultiOld;
using NPairFullSizeMultiOld = NPairMultiOld<0, 1, 0, 1>;
NPairStyle(full/size/multi/old,
NPairFullSizeMultiOld,
NP_FULL | NP_SIZE | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOld<1, 0, 0, 1> NPairHalfSizeMultiOldNewtoff;
using NPairHalfSizeMultiOldNewtoff = NPairMultiOld<1, 0, 0, 1>;
NPairStyle(half/size/multi/old/newtoff,
NPairHalfSizeMultiOldNewtoff,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMultiOld<1, 1, 0, 1> NPairHalfSizeMultiOldNewton;
using NPairHalfSizeMultiOldNewton = NPairMultiOld<1, 1, 0, 1>;
NPairStyle(half/size/multi/old/newton,
NPairHalfSizeMultiOldNewton,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO);
typedef NPairMultiOld<1, 1, 1, 1> NPairHalfSizeMultiOldNewtonTri;
using NPairHalfSizeMultiOldNewtonTri = NPairMultiOld<1, 1, 1, 1>;
NPairStyle(half/size/multi/old/newton/tri,
NPairHalfSizeMultiOldNewtonTri,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI);

16
src/npair_nsq.h
View File

@ -13,42 +13,42 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairNsq<0, 1, 0, 0> NPairFullNsq;
using NPairFullNsq = NPairNsq<0, 1, 0, 0>;
NPairStyle(full/nsq,
NPairFullNsq,
NP_FULL | NP_NSQ | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsq<1, 0, 0, 0> NPairHalfNsqNewtoff;
using NPairHalfNsqNewtoff = NPairNsq<1, 0, 0, 0>;
NPairStyle(half/nsq/newtoff,
NPairHalfNsqNewtoff,
NP_HALF | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsq<1, 1, 0, 0> NPairHalfNsqNewton;
using NPairHalfNsqNewton = NPairNsq<1, 1, 0, 0>;
NPairStyle(half/nsq/newton,
NPairHalfNsqNewton,
NP_HALF | NP_NSQ | NP_NEWTON | NP_ORTHO);
typedef NPairNsq<1, 1, 1, 0> NPairHalfNsqNewtonTri;
using NPairHalfNsqNewtonTri = NPairNsq<1, 1, 1, 0>;
NPairStyle(half/nsq/newton/tri,
NPairHalfNsqNewtonTri,
NP_HALF | NP_NSQ | NP_NEWTON | NP_TRI);
typedef NPairNsq<0, 1, 0, 1> NPairFullSizeNsq;
using NPairFullSizeNsq = NPairNsq<0, 1, 0, 1>;
NPairStyle(full/size/nsq,
NPairFullSizeNsq,
NP_FULL | NP_SIZE | NP_NSQ | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsq<1, 0, 0, 1> NPairHalfSizeNsqNewtoff;
using NPairHalfSizeNsqNewtoff = NPairNsq<1, 0, 0, 1>;
NPairStyle(half/size/nsq/newtoff,
NPairHalfSizeNsqNewtoff,
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairNsq<1, 1, 0, 1> NPairHalfSizeNsqNewton;
using NPairHalfSizeNsqNewton = NPairNsq<1, 1, 0, 1>;
NPairStyle(half/size/nsq/newton,
NPairHalfSizeNsqNewton,
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_ORTHO);
typedef NPairNsq<1, 1, 1, 1> NPairHalfSizeNsqNewtonTri;
using NPairHalfSizeNsqNewtonTri = NPairNsq<1, 1, 1, 1>;
NPairStyle(half/size/nsq/newton/tri,
NPairHalfSizeNsqNewtonTri,
NP_HALF | NP_SIZE | NP_NSQ | NP_NEWTON | NP_TRI);

4
src/npair_nsq_ghost.h
View File

@ -13,12 +13,12 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairNsqGhost<0> NPairFullNsqGhost;
using NPairFullNsqGhost = NPairNsqGhost<0>;
NPairStyle(full/nsq/ghost,
NPairFullNsqGhost,
NP_FULL | NP_NSQ | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);
typedef NPairNsqGhost<1> NPairHalfNsqNewtoffGhost;
using NPairHalfNsqNewtoffGhost = NPairNsqGhost<1>;
NPairStyle(half/nsq/newtoff/ghost,
NPairHalfNsqNewtoffGhost,
NP_HALF | NP_NSQ | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI);

6
src/npair_respa_bin.h
View File

@ -13,17 +13,17 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairRespaBin<0, 0> NPairHalfRespaBinNewtoff;
using NPairHalfRespaBinNewtoff = NPairRespaBin<0, 0>;
NPairStyle(half/respa/bin/newtoff,
NPairHalfRespaBinNewtoff,
NP_HALF | NP_RESPA | NP_BIN | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairRespaBin<1, 0> NPairHalfRespaBinNewton;
using NPairHalfRespaBinNewton = NPairRespaBin<1, 0>;
NPairStyle(half/respa/bin/newton,
NPairHalfRespaBinNewton,
NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_ORTHO);
typedef NPairRespaBin<1, 1> NPairHalfRespaBinNewtonTri;
using NPairHalfRespaBinNewtonTri = NPairRespaBin<1, 1>;
NPairStyle(half/respa/bin/newton/tri,
NPairHalfRespaBinNewtonTri,
NP_HALF | NP_RESPA | NP_BIN | NP_NEWTON | NP_TRI);

6
src/npair_respa_nsq.h
View File

@ -13,17 +13,17 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairRespaNsq<0,0> NPairHalfRespaNsqNewtoff;
using NPairHalfRespaNsqNewtoff = NPairRespaNsq<0,0>;
NPairStyle(half/respa/nsq/newtoff,
NPairHalfRespaNsqNewtoff,
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairRespaNsq<1,0> NPairHalfRespaNsqNewton;
using NPairHalfRespaNsqNewton = NPairRespaNsq<1,0>;
NPairStyle(half/respa/nsq/newton,
NPairHalfRespaNsqNewton,
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_ORTHO);
typedef NPairRespaNsq<1,1> NPairHalfRespaNsqNewtonTri;
using NPairHalfRespaNsqNewtonTri = NPairRespaNsq<1,1>;
NPairStyle(half/respa/nsq/newton/tri,
NPairHalfRespaNsqNewtonTri,
NP_HALF | NP_RESPA | NP_NSQ | NP_NEWTON | NP_TRI);

12
src/npair_skip.h
View File

@ -13,42 +13,42 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairSkipTemp<0> NPairSkip;
using NPairSkip = NPairSkipTemp<0>;
NPairStyle(skip,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipTemp<0> NPairSkip;
using NPairSkip = NPairSkipTemp<0>;
NPairStyle(skip/ghost,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST);
typedef NPairSkipTemp<0> NPairSkipSize;
using NPairSkipSize = NPairSkipTemp<0>;
NPairStyle(skip/half/size,
NPairSkipSize,
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipTemp<1> NPairSkipTrim;
using NPairSkipTrim = NPairSkipTemp<1>;
NPairStyle(skip/trim,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM);
typedef NPairSkipTemp<1> NPairSkipTrim;
using NPairSkipTrim = NPairSkipTemp<1>;
NPairStyle(skip/ghost/trim,
NPairSkipTrim,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM);
typedef NPairSkipTemp<1> NPairSkipTrimSize;
using NPairSkipTrimSize = NPairSkipTemp<1>;
NPairStyle(skip/trim/half/size,
NPairSkipTrimSize,
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL |

4
src/npair_skip_respa.h
View File

@ -13,14 +13,14 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairSkipRespaTemp<0> NPairSkipRespa;
using NPairSkipRespa = NPairSkipRespaTemp<0>;
NPairStyle(skip/half/respa,
NPairSkipRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipRespaTemp<1> NPairSkipTrimRespa;
using NPairSkipTrimRespa = NPairSkipRespaTemp<1>;
NPairStyle(skip/trim/half/respa,
NPairSkipTrimRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |

4
src/npair_skip_size_off2on.h
View File

@ -13,14 +13,14 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairSkipSizeOff2onTemp<0> NPairSkipSizeOff2on;
using NPairSkipSizeOff2on = NPairSkipSizeOff2onTemp<0>;
NPairStyle(skip/size/off2on,
NPairSkipSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairSkipSizeOff2onTemp<1> NPairSkipTrimSizeOff2on;
using NPairSkipTrimSizeOff2on = NPairSkipSizeOff2onTemp<1>;
NPairStyle(skip/trim/size/off2on,
NPairSkipTrimSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |

4
src/npair_skip_size_off2on_oneside.h
View File

@ -13,14 +13,14 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairSkipSizeOff2onOnesideTemp<0> NPairSkipSizeOff2onOneside;
using NPairSkipSizeOff2onOneside = NPairSkipSizeOff2onOnesideTemp<0>;
NPairStyle(skip/size/off2on/oneside,
NPairSkipSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI);
typedef NPairSkipSizeOff2onOnesideTemp<1> NPairSkipTrimSizeOff2onOneside;
using NPairSkipTrimSizeOff2onOneside = NPairSkipSizeOff2onOnesideTemp<1>;
NPairStyle(skip/trim/size/off2on/oneside,
NPairSkipTrimSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |

12
src/nstencil_bin.h
View File

@ -13,32 +13,32 @@
#ifdef NSTENCIL_CLASS
// clang-format off
typedef NStencilBin<0, 0, 0> NStencilFullBin2d;
using NStencilFullBin2d = NStencilBin<0, 0, 0>;
NStencilStyle(full/bin/2d,
NStencilFullBin2d,
NS_FULL | NS_BIN | NS_2D | NS_ORTHO | NS_TRI);
typedef NStencilBin<0, 1, 0> NStencilFullBin3d;
using NStencilFullBin3d = NStencilBin<0, 1, 0>;
NStencilStyle(full/bin/3d,
NStencilFullBin3d,
NS_FULL | NS_BIN | NS_3D | NS_ORTHO | NS_TRI);
typedef NStencilBin<1, 0, 0> NStencilHalfBin2d;
using NStencilHalfBin2d = NStencilBin<1, 0, 0>;
NStencilStyle(half/bin/2d,
NStencilHalfBin2d,
NS_HALF | NS_BIN | NS_2D | NS_ORTHO);
typedef NStencilBin<1, 0, 1> NStencilHalfBin2dTri;
using NStencilHalfBin2dTri = NStencilBin<1, 0, 1>;
NStencilStyle(half/bin/2d/tri,
NStencilHalfBin2dTri,
NS_HALF | NS_BIN | NS_2D | NS_TRI);
typedef NStencilBin<1, 1, 0> NStencilHalfBin3d;
using NStencilHalfBin3d = NStencilBin<1, 1, 0>;
NStencilStyle(half/bin/3d,
NStencilHalfBin3d,
NS_HALF | NS_BIN | NS_3D | NS_ORTHO);
typedef NStencilBin<1, 1, 1> NStencilHalfBin3dTri;
using NStencilHalfBin3dTri = NStencilBin<1, 1, 1>;
NStencilStyle(half/bin/3d/tri,
NStencilHalfBin3dTri,
NS_HALF | NS_BIN | NS_3D | NS_TRI);

4
src/nstencil_ghost_bin.h
View File

@ -13,12 +13,12 @@
#ifdef NSTENCIL_CLASS
// clang-format off
typedef NStencilGhostBin<0> NStencilFullGhostBin2d;
using NStencilFullGhostBin2d = NStencilGhostBin<0>;
NStencilStyle(full/ghost/bin/2d,
NStencilFullGhostBin2d,
NS_FULL | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_TRI);
typedef NStencilGhostBin<1> NStencilFullGhostBin3d;
using NStencilFullGhostBin3d = NStencilGhostBin<1>;
NStencilStyle(full/ghost/bin/3d,
NStencilFullGhostBin3d,
NS_FULL | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_TRI);

12
src/nstencil_multi.h
View File

@ -13,32 +13,32 @@
#ifdef NSTENCIL_CLASS
// clang-format off
typedef NStencilMulti<0, 0, 0> NStencilFullMulti2d;
using NStencilFullMulti2d = NStencilMulti<0, 0, 0>;
NStencilStyle(full/multi/2d,
NStencilFullMulti2d,
NS_FULL | NS_MULTI | NS_2D | NS_ORTHO | NS_TRI);
typedef NStencilMulti<0, 1, 0> NStencilFullMulti3d;
using NStencilFullMulti3d = NStencilMulti<0, 1, 0>;
NStencilStyle(full/multi/3d,
NStencilFullMulti3d,
NS_FULL | NS_MULTI | NS_3D | NS_ORTHO | NS_TRI);
typedef NStencilMulti<1, 0, 0> NStencilHalfMulti2d;
using NStencilHalfMulti2d = NStencilMulti<1, 0, 0>;
NStencilStyle(half/multi/2d,
NStencilHalfMulti2d,
NS_HALF | NS_MULTI | NS_2D | NS_ORTHO);
typedef NStencilMulti<1, 0, 1> NStencilHalfMulti2dTri;
using NStencilHalfMulti2dTri = NStencilMulti<1, 0, 1>;
NStencilStyle(half/multi/2d/tri,
NStencilHalfMulti2dTri,
NS_HALF | NS_MULTI | NS_2D | NS_TRI);
typedef NStencilMulti<1, 1, 0> NStencilHalfMulti3d;
using NStencilHalfMulti3d = NStencilMulti<1, 1, 0>;
NStencilStyle(half/multi/3d,
NStencilHalfMulti3d,
NS_HALF | NS_MULTI | NS_3D | NS_ORTHO);
typedef NStencilMulti<1, 1, 1> NStencilHalfMulti3dTri;
using NStencilHalfMulti3dTri = NStencilMulti<1, 1, 1>;
NStencilStyle(half/multi/3d/tri,
NStencilHalfMulti3dTri,
NS_HALF | NS_MULTI | NS_3D | NS_TRI);

12
src/nstencil_multi_old.h
View File

@ -13,32 +13,32 @@
#ifdef NSTENCIL_CLASS
// clang-format off
typedef NStencilMultiOld<0, 0, 0> NStencilFullMultiOld2d;
using NStencilFullMultiOld2d = NStencilMultiOld<0, 0, 0>;
NStencilStyle(full/multi/old/2d,
NStencilFullMultiOld2d,
NS_FULL | NS_MULTI_OLD | NS_2D | NS_ORTHO | NS_TRI);
typedef NStencilMultiOld<0, 1, 0> NStencilFullMultiOld3d;
using NStencilFullMultiOld3d = NStencilMultiOld<0, 1, 0>;
NStencilStyle(full/multi/old/3d,
NStencilFullMultiOld3d,
NS_FULL | NS_MULTI_OLD | NS_3D | NS_ORTHO | NS_TRI);
typedef NStencilMultiOld<1, 0, 0> NStencilHalfMultiOld2d;
using NStencilHalfMultiOld2d = NStencilMultiOld<1, 0, 0>;
NStencilStyle(half/multi/old/2d,
NStencilHalfMultiOld2d,
NS_HALF | NS_MULTI_OLD | NS_2D | NS_ORTHO);
typedef NStencilMultiOld<1, 0, 1> NStencilHalfMultiOld2dTri;
using NStencilHalfMultiOld2dTri = NStencilMultiOld<1, 0, 1>;
NStencilStyle(half/multi/old/2d/tri,
NStencilHalfMultiOld2dTri,
NS_HALF | NS_MULTI_OLD | NS_2D | NS_TRI);
typedef NStencilMultiOld<1, 1, 0> NStencilHalfMultiOld3d;
using NStencilHalfMultiOld3d = NStencilMultiOld<1, 1, 0>;
NStencilStyle(half/multi/old/3d,
NStencilHalfMultiOld3d,
NS_HALF | NS_MULTI_OLD | NS_3D | NS_ORTHO);
typedef NStencilMultiOld<1, 1, 1> NStencilHalfMultiOld3dTri;
using NStencilHalfMultiOld3dTri = NStencilMultiOld<1, 1, 1>;
NStencilStyle(half/multi/old/3d/tri,
NStencilHalfMultiOld3dTri,
NS_HALF | NS_MULTI_OLD | NS_3D | NS_TRI);

3
src/pair.h
View File

@ -267,11 +267,12 @@ class Pair : protected Pointers {
public:
// custom data type for accessing Coulomb tables
// NOLINTBEGIN
typedef union {
int i;
float f;
} union_int_float_t;
// NOLINTEND
// Accessor for the INTEL package to determine virial calc for hybrid

4
src/utils.cpp
View File

@ -2161,7 +2161,7 @@ enum {
RX_NOT_WHITESPACE /*, BRANCH */
};
// BEGIN_NOLINT
// NOLINTBEGIN
typedef struct regex_t {
unsigned char type; /* CHAR, STAR, etc. */
union {
@ -2176,7 +2176,7 @@ typedef struct regex_context_t {
regex_t re_compiled[MAX_REGEXP_OBJECTS];
unsigned char ccl_buf[MAX_CHAR_CLASS_LEN];
} regex_context_t;
// END_NOLINT
// NOLINTEND
int re_match(const char *text, const char *pattern)
{