/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | atom_vec_molecular.cpp | 78 bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; in AtomVecMolecular() 128 if (dihedral_per_atom < atom->dihedral_per_atom) { in pack_restart_pre() 130 dihedral_per_atom = atom->dihedral_per_atom; in pack_restart_pre() 131 dihedral_negative = new int[dihedral_per_atom]; in pack_restart_pre()
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H A D | atom_vec_full.cpp | 78 bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; in AtomVecFull() 128 if (dihedral_per_atom < atom->dihedral_per_atom) { in pack_restart_pre() 130 dihedral_per_atom = atom->dihedral_per_atom; in pack_restart_pre() 131 dihedral_negative = new int[dihedral_per_atom]; in pack_restart_pre()
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H A D | atom_vec_full.h | 44 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
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H A D | atom_vec_molecular.h | 44 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | atom_vec_dielectric.h | 46 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
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H A D | atom_vec_dielectric.cpp | 105 bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; in AtomVecDielectric()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | read_data.cpp | 197 atom->dihedral_per_atom,atom->improper_per_atom); in command() 205 MPI_Bcast(&atom->dihedral_per_atom,1,MPI_INT,0,world); in command() 210 atom->dihedral_per_atom = atom->improper_per_atom = 0; in command() 1189 int &dihedral_per_atom, int &improper_per_atom) in scan() argument 1200 bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; in scan() 1408 dihedral_per_atom = MAX(dihedral_per_atom,count[i]); in scan() 1410 fprintf(screen," %d = max dihedrals/atom\n",dihedral_per_atom); in scan() 1412 fprintf(logfile," %d = max dihedrals/atom\n",dihedral_per_atom); in scan() 1464 (atom->ndihedrals && !dihedral_per_atom) || in scan()
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H A D | atom_vec_full.cpp | 126 atom->dihedral_per_atom,"atom:dihedral_type"); in grow() 128 memory->grow(atom->dihedral_atom1,nmax,atom->dihedral_per_atom, in grow() 131 memory->grow(atom->dihedral_atom2,nmax,atom->dihedral_per_atom, in grow() 134 memory->grow(atom->dihedral_atom3,nmax,atom->dihedral_per_atom, in grow() 137 memory->grow(atom->dihedral_atom4,nmax,atom->dihedral_per_atom, in grow() 1122 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage() 1124 bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom); in memory_usage() 1126 bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom); in memory_usage() 1128 bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom); in memory_usage() 1130 bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom); in memory_usage()
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H A D | atom_vec_molecular.cpp | 125 atom->dihedral_per_atom,"atom:dihedral_type"); in grow() 127 memory->grow(atom->dihedral_atom1,nmax,atom->dihedral_per_atom, in grow() 130 memory->grow(atom->dihedral_atom2,nmax,atom->dihedral_per_atom, in grow() 133 memory->grow(atom->dihedral_atom3,nmax,atom->dihedral_per_atom, in grow() 136 memory->grow(atom->dihedral_atom4,nmax,atom->dihedral_per_atom, in grow() 1099 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage() 1101 bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom); in memory_usage() 1103 bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom); in memory_usage() 1105 bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom); in memory_usage() 1107 bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom); in memory_usage()
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H A D | create_box.cpp | 149 atom->dihedral_per_atom = 0; in command()
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H A D | atom.h | 69 int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; variable
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H A D | write_restart.cpp | 467 write_int(DIHEDRAL_PER_ATOM,atom->dihedral_per_atom); in header()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | create_box.cpp | 92 atom->dihedral_per_atom = 0; in command() 152 atom->dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); in command()
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H A D | molecule.cpp | 1203 dihedral_per_atom = 0; in dihedrals() 1205 dihedral_per_atom = MAX(dihedral_per_atom,count[i]); in dihedrals() 1761 atom->dihedral_per_atom < onemol->dihedral_per_atom) mismatch = 1; in check_attributes() 1792 bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; in initialize() 1899 memory->create(dihedral_type,natoms,dihedral_per_atom, in allocate() 1901 memory->create(dihedral_atom1,natoms,dihedral_per_atom, in allocate() 1903 memory->create(dihedral_atom2,natoms,dihedral_per_atom, in allocate() 1905 memory->create(dihedral_atom3,natoms,dihedral_per_atom, in allocate() 1907 memory->create(dihedral_atom4,natoms,dihedral_per_atom, in allocate()
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H A D | create_bonds.cpp | 475 if (num_dihedral[m] == atom->dihedral_per_atom) in single_dihedral() 490 if (num_dihedral[m] == atom->dihedral_per_atom) in single_dihedral() 502 if (num_dihedral[m] == atom->dihedral_per_atom) in single_dihedral() 514 if (num_dihedral[m] == atom->dihedral_per_atom) in single_dihedral()
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H A D | molecule.h | 39 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
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H A D | atom.h | 55 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
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H A D | atom.cpp | 141 dihedral_per_atom = extra_dihedral_per_atom = 0; in Atom() 446 &dihedral_per_atom,&num_dihedral); in peratom_create() 448 &dihedral_per_atom,&num_dihedral); in peratom_create() 450 &dihedral_per_atom,&num_dihedral); in peratom_create() 452 &dihedral_per_atom,&num_dihedral); in peratom_create() 454 &dihedral_per_atom,&num_dihedral); in peratom_create()
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H A D | replicate.cpp | 217 atom->dihedral_per_atom = old->dihedral_per_atom; in command()
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H A D | write_restart.cpp | 472 write_int(DIHEDRAL_PER_ATOM,atom->dihedral_per_atom); in header()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/ |
H A D | atom_vec_molecular.cpp | 125 atom->dihedral_per_atom,"atom:dihedral_type"); in grow() 127 memory->grow(atom->dihedral_atom1,nmax,atom->dihedral_per_atom, in grow() 130 memory->grow(atom->dihedral_atom2,nmax,atom->dihedral_per_atom, in grow() 133 memory->grow(atom->dihedral_atom3,nmax,atom->dihedral_per_atom, in grow() 136 memory->grow(atom->dihedral_atom4,nmax,atom->dihedral_per_atom, in grow() 1099 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage() 1101 bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom); in memory_usage() 1103 bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom); in memory_usage() 1105 bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom); in memory_usage() 1107 bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom); in memory_usage()
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H A D | atom_vec_full.cpp | 126 atom->dihedral_per_atom,"atom:dihedral_type"); in grow() 128 memory->grow(atom->dihedral_atom1,nmax,atom->dihedral_per_atom, in grow() 131 memory->grow(atom->dihedral_atom2,nmax,atom->dihedral_per_atom, in grow() 134 memory->grow(atom->dihedral_atom3,nmax,atom->dihedral_per_atom, in grow() 137 memory->grow(atom->dihedral_atom4,nmax,atom->dihedral_per_atom, in grow() 1122 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage() 1124 bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom); in memory_usage() 1126 bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom); in memory_usage() 1128 bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom); in memory_usage() 1130 bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom); in memory_usage()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | atom_vec_full_kokkos.cpp | 104 atomKK->dihedral_per_atom,"atom:dihedral_type"); in grow() 106 atomKK->dihedral_per_atom,"atom:dihedral_atom1"); in grow() 108 atomKK->dihedral_per_atom,"atom:dihedral_atom2"); in grow() 110 atomKK->dihedral_per_atom,"atom:dihedral_atom3"); in grow() 112 atomKK->dihedral_per_atom,"atom:dihedral_atom4"); in grow() 845 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in AtomVecFullKokkos_PackExchangeFunctor() 965 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in pack_exchange_kokkos() 1120 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in AtomVecFullKokkos_UnpackExchangeFunctor() 1188 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in unpack_exchange_kokkos() 1634 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage() [all …]
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H A D | atom_vec_molecular_kokkos.cpp | 102 atomKK->dihedral_per_atom,"atom:dihedral_type"); in grow() 104 atomKK->dihedral_per_atom,"atom:dihedral_atom1"); in grow() 106 atomKK->dihedral_per_atom,"atom:dihedral_atom2"); in grow() 108 atomKK->dihedral_per_atom,"atom:dihedral_atom3"); in grow() 110 atomKK->dihedral_per_atom,"atom:dihedral_atom4"); in grow() 1257 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in AtomVecMolecularKokkos_PackExchangeFunctor() 1375 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in pack_exchange_kokkos() 1528 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in AtomVecMolecularKokkos_UnpackExchangeFunctor() 1596 5*atom->dihedral_per_atom + 5*atom->improper_per_atom; in unpack_exchange_kokkos() 2029 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_bond_create.cpp | 991 if (num_dihedral < atom->dihedral_per_atom) { in create_dihedrals() 1033 if (num_dihedral < atom->dihedral_per_atom) { in create_dihedrals() 1089 if (num_dihedral < atom->dihedral_per_atom) { in create_dihedrals()
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