| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | ntopo_dihedral_partial.cpp | 56 ndihedrallist = 0; in build()
81 if (ndihedrallist == maxdihedral) { in build()
85 dihedrallist[ndihedrallist][0] = atom1; in build()
86 dihedrallist[ndihedrallist][1] = atom2; in build()
87 dihedrallist[ndihedrallist][2] = atom3; in build()
88 dihedrallist[ndihedrallist][3] = atom4; in build()
89 dihedrallist[ndihedrallist][4] = dihedral_type[i][m]; in build()
90 ndihedrallist++; in build()
94 if (cluster_check) dihedral_check(ndihedrallist,dihedrallist); in build()
|
| H A D | ntopo_dihedral_all.cpp | 55 ndihedrallist = 0; in build()
79 if (ndihedrallist == maxdihedral) { in build()
83 dihedrallist[ndihedrallist][0] = atom1; in build()
84 dihedrallist[ndihedrallist][1] = atom2; in build()
85 dihedrallist[ndihedrallist][2] = atom3; in build()
86 dihedrallist[ndihedrallist][3] = atom4; in build()
87 dihedrallist[ndihedrallist][4] = dihedral_type[i][m]; in build()
88 ndihedrallist++; in build()
92 if (cluster_check) dihedral_check(ndihedrallist,dihedrallist); in build()
|
| H A D | ntopo_dihedral_template.cpp | 62 ndihedrallist = 0; in build()
99 if (ndihedrallist == maxdihedral) { in build()
103 dihedrallist[ndihedrallist][0] = atom1; in build()
104 dihedrallist[ndihedrallist][1] = atom2; in build()
105 dihedrallist[ndihedrallist][2] = atom3; in build()
106 dihedrallist[ndihedrallist][3] = atom4; in build()
107 dihedrallist[ndihedrallist][4] = dihedral_type[iatom][m]; in build()
108 ndihedrallist++; in build()
113 if (cluster_check) dihedral_check(ndihedrallist,dihedrallist); in build()
|
| H A D | dihedral_hybrid.cpp | 36 ndihedrallist = nullptr; in DihedralHybrid()
55 delete[] ndihedrallist; in ~DihedralHybrid()
82 if (m >= 0) ndihedrallist[m]++; in compute()
85 if (ndihedrallist[m] > maxdihedral[m]) { in compute()
90 ndihedrallist[m] = 0; in compute()
95 n = ndihedrallist[m]; in compute()
101 ndihedrallist[m]++; in compute()
122 neighbor->ndihedrallist = ndihedrallist[m]; in compute()
154 neighbor->ndihedrallist = ndihedrallist_orig; in compute()
169 ndihedrallist = new int[nstyles]; in allocate()
[all …]
|
| H A D | dihedral_hybrid.h | 46 int *ndihedrallist; // # of dihedrals in sub-style dihedrallists variable
|
| H A D | ntopo.h | 23 int nbondlist, nanglelist, ndihedrallist, nimproperlist;
|
| H A D | neighbor.h | 100 int ndihedrallist; // list of dihedrals to compute variable
|
| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | dihedral_hybrid.cpp | 83 delete [] ndihedrallist; in ~DihedralHybrid()
111 if (m >= 0) ndihedrallist[m]++; in compute()
114 if (ndihedrallist[m] > maxdihedral[m]) { in compute()
116 maxdihedral[m] = ndihedrallist[m] + EXTRA; in compute()
120 ndihedrallist[m] = 0; in compute()
125 n = ndihedrallist[m]; in compute()
131 ndihedrallist[m]++; in compute()
143 neighbor->ndihedrallist = ndihedrallist[m]; in compute()
169 neighbor->ndihedrallist = ndihedrallist_orig; in compute()
184 ndihedrallist = new int[nstyles]; in allocate()
[all …]
|
| H A D | neigh_bond.cpp | 346 ndihedrallist = 0; in dihedral_all()
370 if (ndihedrallist == maxdihedral) { in dihedral_all()
374 dihedrallist[ndihedrallist][0] = atom1; in dihedral_all()
375 dihedrallist[ndihedrallist][1] = atom2; in dihedral_all()
376 dihedrallist[ndihedrallist][2] = atom3; in dihedral_all()
377 dihedrallist[ndihedrallist][3] = atom4; in dihedral_all()
379 ndihedrallist++; in dihedral_all()
400 ndihedrallist = 0; in dihedral_partial()
425 if (ndihedrallist == maxdihedral) { in dihedral_partial()
429 dihedrallist[ndihedrallist][0] = atom1; in dihedral_partial()
[all …]
|
| H A D | dihedral_hybrid.h | 79 int *ndihedrallist; // # of dihedrals in sub-style dihedrallists
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | neigh_bond_kokkos.cpp | 682 neighbor->ndihedrallist = h_nlist(); in dihedral_all()
687 maxdihedral = neighbor->ndihedrallist + BONDDELTA; in dihedral_all()
730 v_dihedrallist(ndihedrallist,0) = atom1; in operator ()()
731 v_dihedrallist(ndihedrallist,1) = atom2; in operator ()()
732 v_dihedrallist(ndihedrallist,2) = atom3; in operator ()()
733 v_dihedrallist(ndihedrallist,3) = atom4; in operator ()()
781 neighbor->ndihedrallist = h_nlist(); in dihedral_partial()
830 v_dihedrallist(ndihedrallist,0) = atom1; in operator ()()
831 v_dihedrallist(ndihedrallist,1) = atom2; in operator ()()
832 v_dihedrallist(ndihedrallist,2) = atom3; in operator ()()
[all …]
|
| H A D | dihedral_harmonic_kokkos.cpp | 99 int ndihedrallist = neighborKK->ndihedrallist; in compute() local
115 …educe(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<1,1> >(0,ndihedrallist),*this,ev); in compute()
117 …educe(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<0,1> >(0,ndihedrallist),*this,ev); in compute()
121 …llel_for(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<1,0> >(0,ndihedrallist),*this); in compute()
123 …llel_for(Kokkos::RangePolicy<DeviceType, TagDihedralHarmonicCompute<0,0> >(0,ndihedrallist),*this); in compute()
|
| H A D | dihedral_opls_kokkos.cpp | 98 int ndihedrallist = neighborKK->ndihedrallist; in compute() local
114 …el_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<1,1> >(0,ndihedrallist),*this,ev); in compute()
116 …el_reduce(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<0,1> >(0,ndihedrallist),*this,ev); in compute()
120 …parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<1,0> >(0,ndihedrallist),*this); in compute()
122 …parallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralOPLSCompute<0,0> >(0,ndihedrallist),*this); in compute()
|
| H A D | dihedral_charmm_kokkos.cpp | 112 int ndihedrallist = neighborKK->ndihedrallist; in compute() local
129 …reduce(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<1,1> >(0,ndihedrallist),*this,evm); in compute()
131 …reduce(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<0,1> >(0,ndihedrallist),*this,evm); in compute()
135 …rallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<1,0> >(0,ndihedrallist),*this); in compute()
137 …rallel_for(Kokkos::RangePolicy<DeviceType, TagDihedralCharmmCompute<0,0> >(0,ndihedrallist),*this); in compute()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | dihedral_quadratic.cpp | 76 int ndihedrallist = neighbor->ndihedrallist; in compute() local
80 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_nharmonic.cpp | 76 int ndihedrallist = neighbor->ndihedrallist; in compute() local
80 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_helix.cpp | 77 int ndihedrallist = neighbor->ndihedrallist; in compute() local
81 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_cosine_shift_exp.cpp | 78 int ndihedrallist = neighbor->ndihedrallist; in compute() local
82 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_fourier.cpp | 85 int ndihedrallist = neighbor->ndihedrallist; in compute() local
89 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_table_cut.cpp | 179 int ndihedrallist = neighbor->ndihedrallist; in compute() local
183 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | dihedral_harmonic.cpp | 74 int ndihedrallist = neighbor->ndihedrallist; in compute() local
78 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_multi_harmonic.cpp | 75 int ndihedrallist = neighbor->ndihedrallist; in compute() local
79 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_opls.cpp | 75 int ndihedrallist = neighbor->ndihedrallist; in compute() local
79 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_charmm.cpp | 90 int ndihedrallist = neighbor->ndihedrallist; in compute() local
95 for (n = 0; n < ndihedrallist; n++) { in compute()
|
| H A D | dihedral_charmmfsw.cpp | 93 int ndihedrallist = neighbor->ndihedrallist; in compute() local
98 for (n = 0; n < ndihedrallist; n++) { in compute()
|