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Searched refs:dihedral_per_atom (Results 1 – 25 of 32) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Datom_vec_molecular.cpp78 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()
H A Datom_vec_full.cpp78 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()
H A Datom_vec_full.h44 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
H A Datom_vec_molecular.h44 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/
H A Datom_vec_dielectric.h46 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
H A Datom_vec_dielectric.cpp105 bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; in AtomVecDielectric()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dread_data.cpp197 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()
H A Datom_vec_full.cpp126 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()
H A Datom_vec_molecular.cpp125 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()
H A Dcreate_box.cpp149 atom->dihedral_per_atom = 0; in command()
H A Datom.h69 int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom; variable
H A Dwrite_restart.cpp467 write_int(DIHEDRAL_PER_ATOM,atom->dihedral_per_atom); in header()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcreate_box.cpp92 atom->dihedral_per_atom = 0; in command()
152 atom->dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); in command()
H A Dmolecule.cpp1203 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()
H A Dcreate_bonds.cpp475 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()
H A Dmolecule.h39 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
H A Datom.h55 int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom; variable
H A Datom.cpp141 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()
H A Dreplicate.cpp217 atom->dihedral_per_atom = old->dihedral_per_atom; in command()
H A Dwrite_restart.cpp472 write_int(DIHEDRAL_PER_ATOM,atom->dihedral_per_atom); in header()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/
H A Datom_vec_molecular.cpp125 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()
H A Datom_vec_full.cpp126 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Datom_vec_full_kokkos.cpp104 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 …]
H A Datom_vec_molecular_kokkos.cpp102 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_bond_create.cpp991 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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