| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | atom_vec_molecular.cpp | 104 dihedral_type = atom->dihedral_type; in grow_pointers()
161 if (dihedral_type[ilocal][m] < 0) { in pack_restart_pre()
163 dihedral_type[ilocal][m] = -dihedral_type[ilocal][m]; in pack_restart_pre()
199 dihedral_type[ilocal][m] = -dihedral_type[ilocal][m]; in pack_restart_post()
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| H A D | atom_vec_full.cpp | 104 dihedral_type = atom->dihedral_type; in grow_pointers()
161 if (dihedral_type[ilocal][m] < 0) { in pack_restart_pre()
163 dihedral_type[ilocal][m] = -dihedral_type[ilocal][m]; in pack_restart_pre()
199 dihedral_type[ilocal][m] = -dihedral_type[ilocal][m]; in pack_restart_post()
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| H A D | atom_vec_full.h | 40 int **bond_type, **angle_type, **dihedral_type, **improper_type; variable
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| H A D | atom_vec_molecular.h | 40 int **bond_type, **angle_type, **dihedral_type, **improper_type; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | ntopo_dihedral_partial.cpp | 51 int **dihedral_type = atom->dihedral_type; in build() local
60 if (dihedral_type[i][m] <= 0) continue; in build()
89 dihedrallist[ndihedrallist][4] = dihedral_type[i][m]; in build()
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| H A D | ntopo_dihedral_template.cpp | 50 int **dihedral_type; in build() local
74 dihedral_type = onemols[imol]->dihedral_type; in build()
107 dihedrallist[ndihedrallist][4] = dihedral_type[iatom][m]; in build()
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| H A D | delete_bonds.cpp | 223 int **dihedral_type = atom->dihedral_type; in command() local
246 itype = abs(dihedral_type[i][m]); in command()
250 if (undo_flag == 0 && dihedral_type[i][m] > 0) in command()
251 dihedral_type[i][m] = -dihedral_type[i][m]; in command()
252 if (undo_flag == 1 && dihedral_type[i][m] < 0) in command()
253 dihedral_type[i][m] = -dihedral_type[i][m]; in command()
371 if (atom->dihedral_type[i][m] <= 0) { in command()
384 atom->dihedral_type[i][m] = atom->dihedral_type[i][n-1]; in command()
509 if (atom->dihedral_type[i][m] > 0) dihedral_on++; in command()
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| H A D | ntopo_dihedral_all.cpp | 50 int **dihedral_type = atom->dihedral_type; in build() local
87 dihedrallist[ndihedrallist][4] = dihedral_type[i][m]; in build()
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| H A D | create_bonds.cpp | 468 int **dihedral_type = atom->dihedral_type; in single_dihedral() local
478 dihedral_type[m][num_dihedral[m]] = dtype; in single_dihedral()
493 dihedral_type[m][num_dihedral[m]] = dtype; in single_dihedral()
505 dihedral_type[m][num_dihedral[m]] = dtype; in single_dihedral()
517 dihedral_type[m][num_dihedral[m]] = dtype; in single_dihedral()
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| H A D | molecule.h | 76 int **dihedral_type; variable
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| H A D | delete_atoms.cpp | 610 int **dihedral_type = daptr->atom->dihedral_type; in bondring() local
672 dihedral_type[i][m] = dihedral_type[i][n-1]; in bondring()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | delete_bonds.cpp | 231 int **dihedral_type = atom->dihedral_type; in command() local
253 if (style == DIHEDRAL && (dihedral_type[i][m] == which)) flag = 1; in command()
255 if (undo_flag == 0 && dihedral_type[i][m] > 0) in command()
256 dihedral_type[i][m] = -dihedral_type[i][m]; in command()
257 if (undo_flag == 1 && dihedral_type[i][m] < 0) in command()
258 dihedral_type[i][m] = -dihedral_type[i][m]; in command()
371 if (atom->dihedral_type[i][m] <= 0) { in command()
384 atom->dihedral_type[i][m] = atom->dihedral_type[i][n-1]; in command()
509 if (atom->dihedral_type[i][m] > 0) dihedral_on++; in command()
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| H A D | atom_vec.cpp | 283 int **dihedral_type = atom->dihedral_type; in pack_dihedral() local
296 buf[m][0] = dihedral_type[i][j]; in pack_dihedral()
307 buf[m][0] = dihedral_type[i][j]; in pack_dihedral()
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| H A D | neigh_bond.cpp | 343 int **dihedral_type = atom->dihedral_type; in dihedral_all() local
378 dihedrallist[ndihedrallist][4] = dihedral_type[i][m]; in dihedral_all()
397 int **dihedral_type = atom->dihedral_type; in dihedral_partial() local
404 if (dihedral_type[i][m] <= 0) continue; in dihedral_partial()
433 dihedrallist[ndihedrallist][4] = dihedral_type[i][m]; in dihedral_partial()
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| H A D | atom_vec_full.cpp | 125 dihedral_type = memory->grow(atom->dihedral_type,nmax, in grow()
178 num_dihedral = atom->num_dihedral; dihedral_type = atom->dihedral_type; in grow_reset()
224 dihedral_type[j][k] = dihedral_type[i][k]; in copy()
672 buf[m++] = ubuf(dihedral_type[i][k]).d; in pack_exchange()
741 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
836 buf[m++] = ubuf(MAX(dihedral_type[i][k],-dihedral_type[i][k])).d; in pack_restart()
906 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1122 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage()
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| H A D | atom_vec_molecular.cpp | 124 dihedral_type = memory->grow(atom->dihedral_type,nmax, in grow()
177 num_dihedral = atom->num_dihedral; dihedral_type = atom->dihedral_type; in grow_reset()
222 dihedral_type[j][k] = dihedral_type[i][k]; in copy()
659 buf[m++] = ubuf(dihedral_type[i][k]).d; in pack_exchange()
727 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
821 buf[m++] = ubuf(MAX(dihedral_type[i][k],-dihedral_type[i][k])).d; in pack_restart()
890 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1099 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage()
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| H A D | atom_vec_molecular.h | 103 int **dihedral_type;
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| H A D | atom_vec_full.h | 105 int **dihedral_type;
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| /dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
| H A D | atom_vec_dielectric.cpp | 120 dihedral_type = atom->dihedral_type; in grow_pointers()
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| H A D | atom_vec_dielectric.h | 43 int **bond_type, **angle_type, **dihedral_type, **improper_type; variable
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/ |
| H A D | atom_vec_molecular.cpp | 124 dihedral_type = memory->grow(atom->dihedral_type,nmax, in grow()
177 num_dihedral = atom->num_dihedral; dihedral_type = atom->dihedral_type; in grow_reset()
222 dihedral_type[j][k] = dihedral_type[i][k]; in copy()
659 buf[m++] = ubuf(dihedral_type[i][k]).d; in pack_exchange()
727 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
821 buf[m++] = ubuf(MAX(dihedral_type[i][k],-dihedral_type[i][k])).d; in pack_restart()
890 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1099 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage()
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| H A D | atom_vec_full.cpp | 125 dihedral_type = memory->grow(atom->dihedral_type,nmax, in grow()
178 num_dihedral = atom->num_dihedral; dihedral_type = atom->dihedral_type; in grow_reset()
224 dihedral_type[j][k] = dihedral_type[i][k]; in copy()
672 buf[m++] = ubuf(dihedral_type[i][k]).d; in pack_exchange()
741 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
836 buf[m++] = ubuf(MAX(dihedral_type[i][k],-dihedral_type[i][k])).d; in pack_restart()
906 dihedral_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1122 bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom); in memory_usage()
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| H A D | atom_vec_molecular.h | 103 int **dihedral_type;
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| H A D | atom_vec_full.h | 105 int **dihedral_type;
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/src/ |
| H A D | MakeLists.c | 591 int j,k,n,match,dihedral_type=0; in build_dihedraltypes_list() local
614 dihedral_type = k; in build_dihedraltypes_list()
618 dihedral_type = n; in build_dihedraltypes_list()
628 dihedrals[j].type = dihedral_type; in build_dihedraltypes_list()
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