| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | atom_vec_molecular.cpp | 106 improper_type = atom->improper_type; in grow_pointers()
170 if (improper_type[ilocal][m] < 0) { in pack_restart_pre()
172 improper_type[ilocal][m] = -improper_type[ilocal][m]; in pack_restart_pre()
205 improper_type[ilocal][m] = -improper_type[ilocal][m]; in pack_restart_post()
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| H A D | atom_vec_full.cpp | 106 improper_type = atom->improper_type; in grow_pointers()
170 if (improper_type[ilocal][m] < 0) { in pack_restart_pre()
172 improper_type[ilocal][m] = -improper_type[ilocal][m]; in pack_restart_pre()
205 improper_type[ilocal][m] = -improper_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_improper_partial.cpp | 51 int **improper_type = atom->improper_type; in build() local
60 if (improper_type[i][m] <= 0) continue; in build()
91 improperlist[nimproperlist][4] = improper_type[i][m]; in build()
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| H A D | ntopo_improper_template.cpp | 50 int **improper_type; in build() local
74 improper_type = onemols[imol]->improper_type; in build()
107 improperlist[nimproperlist][4] = improper_type[iatom][m]; in build()
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| H A D | delete_bonds.cpp | 263 int **improper_type = atom->improper_type; in command() local
286 itype = abs(improper_type[i][m]); in command()
290 if (undo_flag == 0 && improper_type[i][m] > 0) in command()
291 improper_type[i][m] = -improper_type[i][m]; in command()
292 if (undo_flag == 1 && improper_type[i][m] < 0) in command()
293 improper_type[i][m] = -improper_type[i][m]; in command()
400 if (atom->improper_type[i][m] <= 0) { in command()
413 atom->improper_type[i][m] = atom->improper_type[i][n-1]; in command()
525 if (atom->improper_type[i][m] > 0) improper_on++; in command()
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| H A D | ntopo_improper_all.cpp | 50 int **improper_type = atom->improper_type; in build() local
87 improperlist[nimproperlist][4] = improper_type[i][m]; in build()
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| H A D | create_bonds.cpp | 554 int **improper_type = atom->improper_type; in single_improper() local
564 improper_type[m][num_improper[m]] = dtype; in single_improper()
579 improper_type[m][num_improper[m]] = dtype; in single_improper()
591 improper_type[m][num_improper[m]] = dtype; in single_improper()
603 improper_type[m][num_improper[m]] = dtype; in single_improper()
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| H A D | molecule.h | 80 int **improper_type; variable
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| H A D | delete_atoms.cpp | 616 int **improper_type = daptr->atom->improper_type; in bondring() local
691 improper_type[i][m] = improper_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 | 268 int **improper_type = atom->improper_type; in command() local
290 if (style == IMPROPER && (improper_type[i][m] == which)) flag = 1; in command()
292 if (undo_flag == 0 && improper_type[i][m] > 0) in command()
293 improper_type[i][m] = -improper_type[i][m]; in command()
294 if (undo_flag == 1 && improper_type[i][m] < 0) in command()
295 improper_type[i][m] = -improper_type[i][m]; in command()
400 if (atom->improper_type[i][m] <= 0) { in command()
413 atom->improper_type[i][m] = atom->improper_type[i][n-1]; in command()
525 if (atom->improper_type[i][m] > 0) improper_on++; in command()
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| H A D | atom_vec.cpp | 338 int **improper_type = atom->improper_type; in pack_improper() local
351 buf[m][0] = improper_type[i][j]; in pack_improper()
362 buf[m][0] = improper_type[i][j]; in pack_improper()
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| H A D | neigh_bond.cpp | 508 int **improper_type = atom->improper_type; in improper_all() local
543 improperlist[nimproperlist][4] = improper_type[i][m]; in improper_all()
562 int **improper_type = atom->improper_type; in improper_partial() local
569 if (improper_type[i][m] <= 0) continue; in improper_partial()
598 improperlist[nimproperlist][4] = improper_type[i][m]; in improper_partial()
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| H A D | atom_vec_full.cpp | 141 improper_type = in grow()
142 memory->grow(atom->improper_type,nmax,atom->improper_per_atom, in grow()
181 num_improper = atom->num_improper; improper_type = atom->improper_type; in grow_reset()
233 improper_type[j][k] = improper_type[i][k]; in copy()
681 buf[m++] = ubuf(improper_type[i][k]).d; in pack_exchange()
750 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
845 buf[m++] = ubuf(MAX(improper_type[i][k],-improper_type[i][k])).d; in pack_restart()
915 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1134 bytes += memory->usage(improper_type,nmax,atom->improper_per_atom); in memory_usage()
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| H A D | atom_vec_molecular.cpp | 140 improper_type = in grow()
141 memory->grow(atom->improper_type,nmax,atom->improper_per_atom, in grow()
180 num_improper = atom->num_improper; improper_type = atom->improper_type; in grow_reset()
231 improper_type[j][k] = improper_type[i][k]; in copy()
668 buf[m++] = ubuf(improper_type[i][k]).d; in pack_exchange()
736 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
830 buf[m++] = ubuf(MAX(improper_type[i][k],-improper_type[i][k])).d; in pack_restart()
899 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1111 bytes += memory->usage(improper_type,nmax,atom->improper_per_atom); in memory_usage()
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| H A D | atom_vec_molecular.h | 106 int **improper_type;
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| H A D | atom_vec_full.h | 108 int **improper_type;
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| /dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
| H A D | atom_vec_dielectric.cpp | 122 improper_type = atom->improper_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 | 140 improper_type = in grow()
141 memory->grow(atom->improper_type,nmax,atom->improper_per_atom, in grow()
180 num_improper = atom->num_improper; improper_type = atom->improper_type; in grow_reset()
231 improper_type[j][k] = improper_type[i][k]; in copy()
668 buf[m++] = ubuf(improper_type[i][k]).d; in pack_exchange()
736 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
830 buf[m++] = ubuf(MAX(improper_type[i][k],-improper_type[i][k])).d; in pack_restart()
899 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1111 bytes += memory->usage(improper_type,nmax,atom->improper_per_atom); in memory_usage()
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| H A D | atom_vec_full.cpp | 141 improper_type = in grow()
142 memory->grow(atom->improper_type,nmax,atom->improper_per_atom, in grow()
181 num_improper = atom->num_improper; improper_type = atom->improper_type; in grow_reset()
233 improper_type[j][k] = improper_type[i][k]; in copy()
681 buf[m++] = ubuf(improper_type[i][k]).d; in pack_exchange()
750 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
845 buf[m++] = ubuf(MAX(improper_type[i][k],-improper_type[i][k])).d; in pack_restart()
915 improper_type[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1134 bytes += memory->usage(improper_type,nmax,atom->improper_per_atom); in memory_usage()
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| H A D | atom_vec_molecular.h | 106 int **improper_type;
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| H A D | atom_vec_full.h | 108 int **improper_type;
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
| H A D | fix_bond_break.cpp | 636 int *improper_type = atom->improper_type[m]; in break_impropers() local
654 improper_type[j] = improper_type[j+1]; in break_impropers()
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