| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | ntopo_angle_all.cpp | 54 nanglelist = 0; in build()
74 if (nanglelist == maxangle) { 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()
82 nanglelist++; in build()
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| H A D | ntopo_angle_partial.cpp | 54 nanglelist = 0; in build()
75 if (nanglelist == maxangle) { 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()
83 nanglelist++; in build()
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| H A D | angle_hybrid.cpp | 36 nanglelist = nullptr; in AngleHybrid()
55 delete[] nanglelist; in ~AngleHybrid()
82 if (m >= 0) nanglelist[m]++; in compute()
85 if (nanglelist[m] > maxangle[m]) { in compute()
90 nanglelist[m] = 0; in compute()
95 n = nanglelist[m]; in compute()
100 nanglelist[m]++; in compute()
121 neighbor->nanglelist = nanglelist[m]; in compute()
153 neighbor->nanglelist = nanglelist_orig; in compute()
168 nanglelist = new int[nstyles]; in allocate()
[all …]
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| H A D | ntopo_angle_template.cpp | 61 nanglelist = 0; in build()
94 if (nanglelist == maxangle) { 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()
102 nanglelist++; in build()
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| H A D | angle_hybrid.h | 48 int *nanglelist; // # of angles in sub-style anglelists variable
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| H A D | ntopo.h | 23 int nbondlist, nanglelist, ndihedrallist, nimproperlist;
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | angle_hybrid.cpp | 84 delete [] nanglelist; in ~AngleHybrid()
112 if (m >= 0) nanglelist[m]++; in compute()
115 if (nanglelist[m] > maxangle[m]) { in compute()
117 maxangle[m] = nanglelist[m] + EXTRA; in compute()
120 nanglelist[m] = 0; in compute()
125 n = nanglelist[m]; in compute()
130 nanglelist[m]++; in compute()
142 neighbor->nanglelist = nanglelist[m]; in compute()
168 neighbor->nanglelist = nanglelist_orig; in compute()
183 nanglelist = new int[nstyles]; in allocate()
[all …]
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| H A D | neigh_bond.cpp | 209 nanglelist = 0; in angle_all()
229 if (nanglelist == maxangle) { in angle_all()
233 anglelist[nanglelist][0] = atom1; in angle_all()
234 anglelist[nanglelist][1] = atom2; in angle_all()
235 anglelist[nanglelist][2] = atom3; in angle_all()
237 nanglelist++; in angle_all()
257 nanglelist = 0; in angle_partial()
278 if (nanglelist == maxangle) { in angle_partial()
282 anglelist[nanglelist][0] = atom1; in angle_partial()
286 nanglelist++; in angle_partial()
[all …]
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| H A D | angle_hybrid.h | 81 int *nanglelist; // # of angles in sub-style anglelists
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | neigh_bond_kokkos.cpp | 455 neighbor->nanglelist = h_nlist(); in angle_all()
460 maxangle = neighbor->nanglelist + BONDDELTA; in angle_all()
500 v_anglelist(nanglelist,0) = atom1; in operator ()()
501 v_anglelist(nanglelist,1) = atom2; in operator ()()
502 v_anglelist(nanglelist,2) = atom3; in operator ()()
503 v_anglelist(nanglelist,3) = angle_type(i,m); in operator ()()
549 neighbor->nanglelist = h_nlist(); in angle_partial()
554 maxangle = neighbor->nanglelist + BONDDELTA; in angle_partial()
595 v_anglelist(nanglelist,0) = atom1; in operator ()()
596 v_anglelist(nanglelist,1) = atom2; in operator ()()
[all …]
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| H A D | angle_cosine_kokkos.cpp | 93 int nanglelist = neighborKK->nanglelist; in compute() local
105 …rallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<1,1> >(0,nanglelist),*this,ev); in compute()
107 …rallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<0,1> >(0,nanglelist),*this,ev); in compute()
111 …os::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<1,0> >(0,nanglelist),*this); in compute()
113 …os::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCosineCompute<0,0> >(0,nanglelist),*this); in compute()
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| H A D | angle_harmonic_kokkos.cpp | 94 int nanglelist = neighborKK->nanglelist; in compute() local
106 …llel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,1> >(0,nanglelist),*this,ev); in compute()
108 …llel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,1> >(0,nanglelist),*this,ev); in compute()
112 …::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<1,0> >(0,nanglelist),*this); in compute()
114 …::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleHarmonicCompute<0,0> >(0,nanglelist),*this); in compute()
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| H A D | angle_charmm_kokkos.cpp | 92 int nanglelist = neighborKK->nanglelist; in compute() local
104 …rallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<1,1> >(0,nanglelist),*this,ev); in compute()
106 …rallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<0,1> >(0,nanglelist),*this,ev); in compute()
110 …os::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<1,0> >(0,nanglelist),*this); in compute()
112 …os::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleCharmmCompute<0,0> >(0,nanglelist),*this); in compute()
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| H A D | angle_class2_kokkos.cpp | 108 int nanglelist = neighborKK->nanglelist; in compute() local
120 …rallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<1,1> >(0,nanglelist),*this,ev); in compute()
122 …rallel_reduce(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<0,1> >(0,nanglelist),*this,ev); in compute()
126 …os::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<1,0> >(0,nanglelist),*this); in compute()
128 …os::parallel_for(Kokkos::RangePolicy<DeviceType, TagAngleClass2Compute<0,0> >(0,nanglelist),*this); in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | angle_cosine_delta.cpp | 49 int nanglelist = neighbor->nanglelist; in compute() local
53 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_cosine_shift.cpp | 72 int nanglelist = neighbor->nanglelist; in compute() local
76 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_cosine_periodic.cpp | 71 int nanglelist = neighbor->nanglelist; in compute() local
75 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_fourier_simple.cpp | 74 int nanglelist = neighbor->nanglelist; in compute() local
78 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_fourier.cpp | 77 int nanglelist = neighbor->nanglelist; in compute() local
81 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_quartic.cpp | 71 int nanglelist = neighbor->nanglelist; in compute() local
75 for (n = 0; n < nanglelist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | angle_cosine.cpp | 62 int nanglelist = neighbor->nanglelist; in compute() local
66 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_cosine_squared.cpp | 72 int nanglelist = neighbor->nanglelist; in compute() local
76 for (n = 0; n < nanglelist; n++) { in compute()
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| H A D | angle_harmonic.cpp | 68 int nanglelist = neighbor->nanglelist; in compute() local
72 for (n = 0; n < nanglelist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/DIPOLE/ |
| H A D | angle_dipole.cpp | 69 int nanglelist = neighbor->nanglelist; in compute() local
79 for (n = 0; n < nanglelist; n++) { in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/ |
| H A D | angle_mm3.cpp | 70 int nanglelist = neighbor->nanglelist; in compute() local
74 for (n = 0; n < nanglelist; n++) { in compute()
|