| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | angle_hybrid.cpp | 87 memory->destroy(anglelist[i]); in ~AngleHybrid()
88 delete [] anglelist; in ~AngleHybrid()
101 int **anglelist_orig = neighbor->anglelist; in compute()
116 memory->destroy(anglelist[m]); in compute()
126 anglelist[m][n][0] = anglelist_orig[i][0]; in compute()
127 anglelist[m][n][1] = anglelist_orig[i][1]; in compute()
143 neighbor->anglelist = anglelist[m]; in compute()
169 neighbor->anglelist = anglelist_orig; in compute()
185 anglelist = new int**[nstyles]; in allocate()
215 memory->destroy(anglelist[i]); in settings()
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| H A D | neigh_bond.cpp | 233 anglelist[nanglelist][0] = atom1; in angle_all()
234 anglelist[nanglelist][1] = atom2; in angle_all()
235 anglelist[nanglelist][2] = atom3; in angle_all()
236 anglelist[nanglelist][3] = angle_type[i][m]; in angle_all()
282 anglelist[nanglelist][0] = atom1; in angle_partial()
283 anglelist[nanglelist][1] = atom2; in angle_partial()
284 anglelist[nanglelist][2] = atom3; in angle_partial()
285 anglelist[nanglelist][3] = angle_type[i][m]; in angle_partial()
306 i = anglelist[m][0]; in angle_check()
307 j = anglelist[m][1]; in angle_check()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | angle_hybrid.cpp | 38 anglelist = nullptr; in AngleHybrid()
58 delete[] anglelist; in ~AngleHybrid()
71 int **anglelist_orig = neighbor->anglelist; in compute()
86 memory->destroy(anglelist[m]); in compute()
96 anglelist[m][n][0] = anglelist_orig[i][0]; in compute()
97 anglelist[m][n][1] = anglelist_orig[i][1]; in compute()
98 anglelist[m][n][2] = anglelist_orig[i][2]; in compute()
122 neighbor->anglelist = anglelist[m]; in compute()
154 neighbor->anglelist = anglelist_orig; in compute()
170 anglelist = new int **[nstyles]; in allocate()
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| H A D | ntopo_angle_all.cpp | 76 memory->grow(anglelist,maxangle,4,"neigh_topo:anglelist"); in build()
78 anglelist[nanglelist][0] = atom1; in build()
79 anglelist[nanglelist][1] = atom2; in build()
80 anglelist[nanglelist][2] = atom3; in build()
81 anglelist[nanglelist][3] = angle_type[i][m]; in build()
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| H A D | ntopo_angle_partial.cpp | 77 memory->grow(anglelist,maxangle,4,"neigh_topo:anglelist"); in build()
79 anglelist[nanglelist][0] = atom1; in build()
80 anglelist[nanglelist][1] = atom2; in build()
81 anglelist[nanglelist][2] = atom3; in build()
82 anglelist[nanglelist][3] = angle_type[i][m]; in build()
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| H A D | ntopo_angle_template.cpp | 96 memory->grow(anglelist,maxangle,4,"neigh_topo:anglelist"); in build()
98 anglelist[nanglelist][0] = atom1; in build()
99 anglelist[nanglelist][1] = atom2; in build()
100 anglelist[nanglelist][2] = atom3; in build()
101 anglelist[nanglelist][3] = angle_type[iatom][m]; in build()
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| H A D | ntopo.cpp | 37 bondlist = anglelist = dihedrallist = improperlist = nullptr; in NTopo()
47 memory->destroy(anglelist); in ~NTopo()
67 memory->create(anglelist,maxangle,4,"neigh_topo:anglelist"); in allocate_angle()
127 i = anglelist[m][0]; in angle_check()
128 j = anglelist[m][1]; in angle_check()
129 k = anglelist[m][2]; in angle_check()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | angle_dipole_omp.cpp | 92 const int * const * const anglelist = neighbor->anglelist; in eval() local
97 iDip = anglelist[n][0]; // dipole whose orientation is to be restrained in eval()
98 iRef = anglelist[n][1]; // reference atom toward which dipole will point in eval()
99 iDummy = anglelist[n][2]; // dummy atom - irrelevant to the interaction in eval()
100 type = anglelist[n][3]; in eval()
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| H A D | angle_cosine_omp.cpp | 91 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
96 i1 = anglelist[n].a; in eval()
97 i2 = anglelist[n].b; in eval()
98 i3 = anglelist[n].c; in eval()
99 type = anglelist[n].t; in eval()
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| H A D | angle_cosine_shift_omp.cpp | 91 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
96 i1 = anglelist[n].a; in eval()
97 i2 = anglelist[n].b; in eval()
98 i3 = anglelist[n].c; in eval()
99 type = anglelist[n].t; in eval()
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| H A D | angle_harmonic_omp.cpp | 92 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
97 i1 = anglelist[n].a; in eval()
98 i2 = anglelist[n].b; in eval()
99 i3 = anglelist[n].c; in eval()
100 type = anglelist[n].t; in eval()
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| H A D | angle_table_omp.cpp | 92 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
97 i1 = anglelist[n].a; in eval()
98 i2 = anglelist[n].b; in eval()
99 i3 = anglelist[n].c; in eval()
100 type = anglelist[n].t; in eval()
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| H A D | angle_fourier_omp.cpp | 92 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
97 i1 = anglelist[n].a; in eval()
98 i2 = anglelist[n].b; in eval()
99 i3 = anglelist[n].c; in eval()
100 type = anglelist[n].t; in eval()
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| H A D | angle_cosine_squared_omp.cpp | 92 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
97 i1 = anglelist[n].a; in eval()
98 i2 = anglelist[n].b; in eval()
99 i3 = anglelist[n].c; in eval()
100 type = anglelist[n].t; in eval()
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| H A D | angle_cosine_shift_exp_omp.cpp | 92 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
97 i1 = anglelist[n].a; in eval()
98 i2 = anglelist[n].b; in eval()
99 i3 = anglelist[n].c; in eval()
100 type = anglelist[n].t; in eval()
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| H A D | angle_fourier_simple_omp.cpp | 98 const int4_t *_noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
103 i1 = anglelist[n].a; in eval()
104 i2 = anglelist[n].b; in eval()
105 i3 = anglelist[n].c; in eval()
106 type = anglelist[n].t; in eval()
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| H A D | angle_cosine_periodic_omp.cpp | 94 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
99 i1 = anglelist[n].a; in eval()
100 i2 = anglelist[n].b; in eval()
101 i3 = anglelist[n].c; in eval()
102 type = anglelist[n].t; in eval()
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| H A D | angle_quartic_omp.cpp | 92 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
97 i1 = anglelist[n].a; in eval()
98 i2 = anglelist[n].b; in eval()
99 i3 = anglelist[n].c; in eval()
100 type = anglelist[n].t; in eval()
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| H A D | angle_cosine_delta_omp.cpp | 91 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
96 i1 = anglelist[n].a; in eval()
97 i2 = anglelist[n].b; in eval()
98 i3 = anglelist[n].c; in eval()
99 type = anglelist[n].t; in eval()
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| H A D | angle_charmm_omp.cpp | 93 const int4_t * _noalias const anglelist = (int4_t *) neighbor->anglelist[0]; in eval() local
98 i1 = anglelist[n].a; in eval()
99 i2 = anglelist[n].b; in eval()
100 i3 = anglelist[n].c; in eval()
101 type = anglelist[n].t; in eval()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | angle_cosine_delta.cpp | 48 int **anglelist = neighbor->anglelist; in compute() local
54 i1 = anglelist[n][0]; in compute()
55 i2 = anglelist[n][1]; in compute()
56 i3 = anglelist[n][2]; in compute()
57 type = anglelist[n][3]; in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | angle_cosine.cpp | 61 int **anglelist = neighbor->anglelist; in compute() local
67 i1 = anglelist[n][0]; in compute()
68 i2 = anglelist[n][1]; in compute()
69 i3 = anglelist[n][2]; in compute()
70 type = anglelist[n][3]; in compute()
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| H A D | angle_cosine_squared.cpp | 71 int **anglelist = neighbor->anglelist; in compute() local
77 i1 = anglelist[n][0]; in compute()
78 i2 = anglelist[n][1]; in compute()
79 i3 = anglelist[n][2]; in compute()
80 type = anglelist[n][3]; in compute()
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| H A D | angle_harmonic.cpp | 67 int **anglelist = neighbor->anglelist; in compute() local
73 i1 = anglelist[n][0]; in compute()
74 i2 = anglelist[n][1]; in compute()
75 i3 = anglelist[n][2]; in compute()
76 type = anglelist[n][3]; in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/DIPOLE/ |
| H A D | angle_dipole.cpp | 68 int **anglelist = neighbor->anglelist; in compute() local
80 iDip = anglelist[n][0]; // dipole whose orientation is to be restrained in compute()
81 iRef = anglelist[n][1]; // reference atom toward which dipole will point in compute()
82 iDummy = anglelist[n][2]; // dummy atom - irrelevant to the interaction in compute()
83 type = anglelist[n][3]; in compute()
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