/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() [all …]
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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() [all …]
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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() [all …]
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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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