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Searched refs:angle_atom1 (Results 1 – 25 of 53) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_bond_swap.cpp216 tagint **angle_atom1 = atom->angle_atom1; in post_integrate() local
521 i1 = angle_atom1[i][iangle]; in post_integrate()
528 angle_atom1[i][iangle] = jnexttag; in post_integrate()
533 angle_atom1[i][iangle] = jlasttag; in post_integrate()
539 j1 = angle_atom1[j][jangle]; in post_integrate()
557 i1 = angle_atom1[inext][iangle]; in post_integrate()
574 j1 = angle_atom1[jnext][jangle]; in post_integrate()
601 i1 = angle_atom1[iprev][iangle]; in post_integrate()
612 j1 = angle_atom1[jprev][jangle]; in post_integrate()
623 i1 = angle_atom1[ilast][iangle]; in post_integrate()
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H A Dfix_bond_break.cpp557 tagint *angle_atom1 = atom->angle_atom1[m]; in break_angles() local
564 if (angle_atom1[i] == id1 && angle_atom2[i] == id2) found = 1; in break_angles()
566 else if (angle_atom1[i] == id2 && angle_atom2[i] == id1) found = 1; in break_angles()
572 angle_atom1[j] = angle_atom1[j+1]; in break_angles()
807 atom->angle_atom1[i][j],atom->angle_atom2[i][j], in print_bb()
/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/
H A Dtest_reset_ids.cpp453 auto angle_atom1 = lmp->atom->angle_atom1; in TEST_F() local
501 ASSERT_EQ(angle_atom1[GETIDX(1)][0], 2); in TEST_F()
506 ASSERT_EQ(angle_atom1[GETIDX(3)][0], 1); in TEST_F()
509 ASSERT_EQ(angle_atom1[GETIDX(3)][1], 1); in TEST_F()
512 ASSERT_EQ(angle_atom1[GETIDX(3)][2], 1); in TEST_F()
515 ASSERT_EQ(angle_atom1[GETIDX(3)][3], 4); in TEST_F()
518 ASSERT_EQ(angle_atom1[GETIDX(3)][4], 5); in TEST_F()
537 angle_atom1 = lmp->atom->angle_atom1; in TEST_F()
591 ASSERT_EQ(angle_atom1[GETIDX(1)][2], 2); in TEST_F()
596 ASSERT_EQ(angle_atom1[GETIDX(5)][0], 3); in TEST_F()
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/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dntopo_angle_template.cpp48 tagint **angle_atom1,**angle_atom2,**angle_atom3; in build() local
69 angle_atom1 = onemols[imol]->angle_atom1; in build()
76 atom1 = atom->map(angle_atom1[iatom][m]+tagprev); in build()
84 angle_atom1[iatom][m]+tagprev, in build()
H A Dntopo_angle_all.cpp46 tagint **angle_atom1 = atom->angle_atom1; in build() local
58 atom1 = atom->map(angle_atom1[i][m]); in build()
65 "proc {} at step {}",angle_atom1[i][m], in build()
H A Dntopo_angle_partial.cpp46 tagint **angle_atom1 = atom->angle_atom1; in build() local
59 atom1 = atom->map(angle_atom1[i][m]); in build()
66 "proc {} at step {}",angle_atom1[i][m], in build()
H A Dcompute_angle_local.cpp206 tagint **angle_atom1 = atom->angle_atom1; in compute_angles() local
239 atom1 = atom->map(angle_atom1[atom2][i]); in compute_angles()
245 atom1 = atom->map(onemols[imol]->angle_atom1[atom2][i]+tagprev); in compute_angles()
H A Dspecial.cpp771 tagint **angle_atom1 = atom->angle_atom1; in angle_trim() local
806 m = atom->map(angle_atom1[i][j]); in angle_trim()
843 m = atom->map(angle_atom1[i][j]); in angle_trim()
845 proclist[nsend] = angle_atom1[i][j] % nprocs; in angle_trim()
846 inbuf[nsend].atomID = angle_atom1[i][j]; in angle_trim()
855 inbuf[nsend].partnerID = angle_atom1[i][j]; in angle_trim()
925 m = atom->map(angle_atom1[i][j]); in angle_trim()
937 if (onethree[m][k] == angle_atom1[i][j]) { in angle_trim()
H A Dcreate_bonds.cpp402 tagint **angle_atom1 = atom->angle_atom1; in single_angle() local
410 angle_atom1[m][num_angle[m]] = aatom1; in single_angle()
423 angle_atom1[m][num_angle[m]] = aatom1; in single_angle()
433 angle_atom1[m][num_angle[m]] = aatom1; in single_angle()
H A Dcompute_property_local.cpp506 tagint **angle_atom1 = atom->angle_atom1; in count_angles() local
519 atom1 = atom->map(angle_atom1[atom2][i]); in count_angles()
766 tagint **angle_atom1 = atom->angle_atom1; in pack_aatom1() local
771 buf[n] = angle_atom1[i][j]; in pack_aatom1()
H A Dreset_atom_ids.cpp166 tagint **angle_atom1 = atom->angle_atom1; in command() local
171 oldID = angle_atom1[i][j]; in command()
173 if (m >= 0) angle_atom1[i][j] = (tagint) ubuf(newIDs[m][0]).i; in command()
H A Ddelete_atoms.cpp606 tagint **angle_atom1 = daptr->atom->angle_atom1; in bondring() local
651 if (hash->find(angle_atom1[i][m]) != hash->end() || in bondring()
655 angle_atom1[i][m] = angle_atom1[i][n-1]; in bondring()
H A Dmolecule.h73 tagint **angle_atom1, **angle_atom2, **angle_atom3; variable
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dneigh_bond.cpp203 int **angle_atom1 = atom->angle_atom1; in angle_all() local
213 atom1 = atom->map(angle_atom1[i][m]); in angle_all()
221 angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m], in angle_all()
251 int **angle_atom1 = atom->angle_atom1; in angle_partial() local
262 atom1 = atom->map(angle_atom1[i][m]); in angle_partial()
270 angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m], in angle_partial()
H A Datom_vec.cpp224 int **angle_atom1 = atom->angle_atom1; in pack_angle() local
238 buf[m][1] = angle_atom1[i][j]; in pack_angle()
251 buf[m][1] = angle_atom1[i][j]; in pack_angle()
H A Dcompute_property_local.cpp483 int **angle_atom1 = atom->angle_atom1; in count_angles() local
496 atom1 = atom->map(angle_atom1[atom2][i]); in count_angles()
742 int **angle_atom1 = atom->angle_atom1; in pack_aatom1() local
747 buf[n] = angle_atom1[i][j]; in pack_aatom1()
H A Datom_vec_full.cpp117 angle_atom1 = memory->grow(atom->angle_atom1,nmax,atom->angle_per_atom, in grow()
176 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
217 angle_atom1[j][k] = angle_atom1[i][k]; in copy()
665 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_exchange()
734 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
829 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_restart()
899 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1114 bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); in memory_usage()
H A Datom_vec_molecular.cpp116 angle_atom1 = memory->grow(atom->angle_atom1,nmax,atom->angle_per_atom, in grow()
175 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
215 angle_atom1[j][k] = angle_atom1[i][k]; in copy()
652 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_exchange()
720 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
814 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_restart()
883 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1091 bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); in memory_usage()
H A Datom_vec_molecular.h101 int **angle_atom1,**angle_atom2,**angle_atom3;
H A Datom_vec_full.h103 int **angle_atom1,**angle_atom2,**angle_atom3;
/dports/science/lammps/lammps-stable_29Sep2021/src/MSCG/
H A Dfix_mscg.cpp149 tagint **angle_atom1 = atom->angle_atom1; in post_constructor() local
206 j = angle_atom1[ii][jj]; in post_constructor()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/
H A Datom_vec_molecular.cpp116 angle_atom1 = memory->grow(atom->angle_atom1,nmax,atom->angle_per_atom, in grow()
175 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
215 angle_atom1[j][k] = angle_atom1[i][k]; in copy()
652 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_exchange()
720 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
814 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_restart()
883 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1091 bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); in memory_usage()
H A Datom_vec_full.cpp117 angle_atom1 = memory->grow(atom->angle_atom1,nmax,atom->angle_per_atom, in grow()
176 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
217 angle_atom1[j][k] = angle_atom1[i][k]; in copy()
665 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_exchange()
734 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
829 buf[m++] = ubuf(angle_atom1[i][k]).d; in pack_restart()
899 angle_atom1[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1114 bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom); in memory_usage()
H A Datom_vec_molecular.h101 int **angle_atom1,**angle_atom2,**angle_atom3;
H A Datom_vec_full.h103 int **angle_atom1,**angle_atom2,**angle_atom3;

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