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Merging atomonly npair styles, minor fixes

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This commit is contained in:
jtclemm
2023-10-23 16:14:56 -06:00
parent 3536cf9db9
commit 51577eff2c
17 changed files with 540 additions and 821 deletions
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76
src/npair_multi.h
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@ -13,47 +13,89 @@
#ifdef NPAIR_CLASS
// clang-format off
typedef NPairMulti<0, 1, 0, 0> NPairFullMulti;
typedef NPairMulti<0, 1, 0, 0, 0> NPairFullMulti;
NPairStyle(full/multi,
NPairFullMulti,
NP_FULL | NP_MULTI |
NP_FULL | NP_MULTI | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 0, 0, 0> NPairHalfMultiNewtoff;
typedef NPairMulti<1, 0, 0, 0, 0> NPairHalfMultiNewtoff;
NPairStyle(half/multi/newtoff,
NPairHalfMultiNewtoff,
NP_HALF | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI);
NP_HALF | NP_MULTI | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 1, 0, 0> NPairHalfMultiNewton;
typedef NPairMulti<1, 1, 0, 0, 0> NPairHalfMultiNewton;
NPairStyle(half/multi/newton,
NPairHalfMultiNewton,
NP_HALF | NP_MULTI | NP_NEWTON | NP_ORTHO);
NP_HALF | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 0> NPairHalfMultiNewtonTri;
typedef NPairMulti<1, 1, 1, 0, 0> NPairHalfMultiNewtonTri;
NPairStyle(half/multi/newton/tri,
NPairHalfMultiNewtonTri,
NP_HALF | NP_MULTI | NP_NEWTON | NP_TRI);
NP_HALF | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairMulti<0, 1, 0, 1> NPairFullSizeMulti;
typedef NPairMulti<0, 1, 0, 1, 0> NPairFullSizeMulti;
NPairStyle(full/size/multi,
NPairFullSizeMulti,
NP_FULL | NP_SIZE | NP_MULTI |
NP_FULL | NP_SIZE | NP_MULTI | NP_MOLONLY |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 0, 0, 1> NPairHalfSizeMultiNewtoff;
typedef NPairMulti<1, 0, 0, 1, 0> NPairHalfSizeMultiNewtoff;
NPairStyle(half/size/multi/newtoff,
NPairHalfSizeMultiNewtoff,
NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_ORTHO | NP_TRI);
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_NEWTOFF | NP_ORTHO | NP_TRI);
typedef NPairMulti<1, 1, 0, 1> NPairHalfSizeMultiNewton;
typedef NPairMulti<1, 1, 0, 1, 0> NPairHalfSizeMultiNewton;
NPairStyle(half/size/multi/newton,
NPairHalfSizeMultiNewton,
NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_ORTHO);
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 1> NPairHalfSizeMultiNewtonTri;
typedef NPairMulti<1, 1, 1, 1, 0> NPairHalfSizeMultiNewtonTri;
NPairStyle(half/size/multi/newton/tri,
NPairHalfSizeMultiNewtonTri,
NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTON | NP_TRI);
NP_HALF | NP_SIZE | NP_MULTI | NP_MOLONLY | NP_NEWTON | NP_TRI);
typedef NPairMulti<0, 1, 0, 0, 1> NPairFullMultiAtomonly;
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;
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;
NPairStyle(half/multi/atomonly/newton,
NPairHalfMultiAtomonlyNewton,
NP_HALF | NP_MULTI | NP_ATOMONLY | NP_NEWTON | NP_ORTHO);
typedef NPairMulti<1, 1, 1, 0, 1> NPairHalfMultiAtomonlyNewtonTri;
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;
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;
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;
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;
NPairStyle(half/size/multi/atomonly/newton/tri,
NPairHalfSizeMultiAtomonlyNewtonTri,
NP_HALF | NP_SIZE | NP_MULTI | NP_ATOMONLY | NP_NEWTON | NP_TRI);
// clang-format on
#else
@ -64,7 +106,7 @@ NPairStyle(half/size/multi/newton/tri,
namespace LAMMPS_NS {
template<int HALF, int NEWTON, int TRI, int SIZE>
template<int HALF, int NEWTON, int TRI, int SIZE, int ATOMONLY>
class NPairMulti : public NPair {
public:
NPairMulti(class LAMMPS *);