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Searched refs:angle_atom2 (Results 1 – 25 of 50) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/
H A Dtest_reset_ids.cpp454 auto angle_atom2 = lmp->atom->angle_atom2; in TEST_F() local
502 ASSERT_EQ(angle_atom2[GETIDX(1)][0], 1); in TEST_F()
507 ASSERT_EQ(angle_atom2[GETIDX(3)][0], 3); in TEST_F()
510 ASSERT_EQ(angle_atom2[GETIDX(3)][1], 3); in TEST_F()
513 ASSERT_EQ(angle_atom2[GETIDX(3)][2], 3); in TEST_F()
516 ASSERT_EQ(angle_atom2[GETIDX(3)][3], 3); in TEST_F()
519 ASSERT_EQ(angle_atom2[GETIDX(3)][4], 3); in TEST_F()
538 angle_atom2 = lmp->atom->angle_atom2; in TEST_F()
586 ASSERT_EQ(angle_atom2[GETIDX(1)][0], 1); in TEST_F()
589 ASSERT_EQ(angle_atom2[GETIDX(1)][1], 1); in TEST_F()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_bond_swap.cpp217 tagint **angle_atom2 = atom->angle_atom2; in post_integrate() local
522 i2 = angle_atom2[i][iangle]; in post_integrate()
530 angle_atom2[i][iangle] = jnexttag; in post_integrate()
534 angle_atom2[i][iangle] = jnexttag; in post_integrate()
540 j2 = angle_atom2[j][jangle]; in post_integrate()
558 i2 = angle_atom2[inext][iangle]; in post_integrate()
575 j2 = angle_atom2[jnext][jangle]; in post_integrate()
602 i2 = angle_atom2[iprev][iangle]; in post_integrate()
613 j2 = angle_atom2[jprev][jangle]; in post_integrate()
624 i2 = angle_atom2[ilast][iangle]; in post_integrate()
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H A Dfix_bond_break.cpp558 tagint *angle_atom2 = atom->angle_atom2[m]; in break_angles() local
564 if (angle_atom1[i] == id1 && angle_atom2[i] == id2) found = 1; in break_angles()
565 else if (angle_atom2[i] == id1 && angle_atom3[i] == id2) found = 1; in break_angles()
566 else if (angle_atom1[i] == id2 && angle_atom2[i] == id1) found = 1; in break_angles()
567 else if (angle_atom2[i] == id2 && angle_atom3[i] == id1) found = 1; in break_angles()
573 angle_atom2[j] = angle_atom2[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/src/
H A Dntopo_angle_template.cpp48 tagint **angle_atom1,**angle_atom2,**angle_atom3; in build() local
70 angle_atom2 = onemols[imol]->angle_atom2; in build()
77 atom2 = atom->map(angle_atom2[iatom][m]+tagprev); in build()
85 angle_atom2[iatom][m]+tagprev, in build()
H A Dntopo_angle_all.cpp47 tagint **angle_atom2 = atom->angle_atom2; in build() local
59 atom2 = atom->map(angle_atom2[i][m]); in build()
66 angle_atom2[i][m],angle_atom3[i][m], in build()
H A Dntopo_angle_partial.cpp47 tagint **angle_atom2 = atom->angle_atom2; in build() local
60 atom2 = atom->map(angle_atom2[i][m]); in build()
67 angle_atom2[i][m],angle_atom3[i][m], in build()
H A Dcompute_angle_local.cpp207 tagint **angle_atom2 = atom->angle_atom2; in compute_angles() local
237 if (tag[atom2] != angle_atom2[atom2][i]) continue; in compute_angles()
242 if (tag[atom2] != onemols[imol]->angle_atom2[atom2][i]) continue; in compute_angles()
H A Dcreate_bonds.cpp403 tagint **angle_atom2 = atom->angle_atom2; in single_angle() local
411 angle_atom2[m][num_angle[m]] = aatom2; in single_angle()
424 angle_atom2[m][num_angle[m]] = aatom2; in single_angle()
434 angle_atom2[m][num_angle[m]] = aatom2; in single_angle()
H A Dcompute_property_local.cpp507 tagint **angle_atom2 = atom->angle_atom2; in count_angles() local
518 if (tag[atom2] != angle_atom2[atom2][i]) continue; in count_angles()
781 tagint **angle_atom2 = atom->angle_atom2; in pack_aatom2() local
786 buf[n] = angle_atom2[i][j]; in pack_aatom2()
H A Dreset_atom_ids.cpp167 tagint **angle_atom2 = atom->angle_atom2; in command() local
176 oldID = angle_atom2[i][j]; in command()
178 if (m >= 0) angle_atom2[i][j] = (tagint) ubuf(newIDs[m][0]).i; in command()
H A Ddelete_atoms.cpp607 tagint **angle_atom2 = daptr->atom->angle_atom2; in bondring() local
652 hash->find(angle_atom2[i][m]) != hash->end() || in bondring()
656 angle_atom2[i][m] = angle_atom2[i][n-1]; in bondring()
H A Dmolecule.h73 tagint **angle_atom1, **angle_atom2, **angle_atom3; variable
H A Ddelete_bonds.cpp190 atom2 = atom->map(atom->angle_atom2[i][m]); in command()
347 atom2 = atom->map(atom->angle_atom2[i][m]); in command()
358 atom->angle_atom2[i][m] = atom->angle_atom2[i][n-1]; in command()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Datom_vec.cpp225 int **angle_atom2 = atom->angle_atom2; in pack_angle() local
239 buf[m][2] = angle_atom2[i][j]; in pack_angle()
247 if (tag[i] == angle_atom2[i][j]) { in pack_angle()
252 buf[m][2] = angle_atom2[i][j]; in pack_angle()
H A Dneigh_bond.cpp204 int **angle_atom2 = atom->angle_atom2; in angle_all() local
214 atom2 = atom->map(angle_atom2[i][m]); in angle_all()
221 angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m], in angle_all()
252 int **angle_atom2 = atom->angle_atom2; in angle_partial() local
263 atom2 = atom->map(angle_atom2[i][m]); in angle_partial()
270 angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m], in angle_partial()
H A Dcompute_property_local.cpp484 int **angle_atom2 = atom->angle_atom2; in count_angles() local
495 if (tag[atom2] != angle_atom2[atom2][i]) continue; in count_angles()
757 int **angle_atom2 = atom->angle_atom2; in pack_aatom2() local
762 buf[n] = angle_atom2[i][j]; in pack_aatom2()
H A Datom_vec_full.cpp119 angle_atom2 = memory->grow(atom->angle_atom2,nmax,atom->angle_per_atom, in grow()
176 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
218 angle_atom2[j][k] = angle_atom2[i][k]; in copy()
666 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_exchange()
735 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
830 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_restart()
900 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1116 bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom); in memory_usage()
H A Datom_vec_molecular.cpp118 angle_atom2 = memory->grow(atom->angle_atom2,nmax,atom->angle_per_atom, in grow()
175 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
216 angle_atom2[j][k] = angle_atom2[i][k]; in copy()
653 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_exchange()
721 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
815 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_restart()
884 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1093 bytes += memory->usage(angle_atom2,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;
H A Ddelete_bonds.cpp201 atom2 = atom->map(atom->angle_atom2[i][m]); in command()
347 atom2 = atom->map(atom->angle_atom2[i][m]); in command()
358 atom->angle_atom2[i][m] = atom->angle_atom2[i][n-1]; in command()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/
H A Datom_vec_molecular.cpp118 angle_atom2 = memory->grow(atom->angle_atom2,nmax,atom->angle_per_atom, in grow()
175 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
216 angle_atom2[j][k] = angle_atom2[i][k]; in copy()
653 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_exchange()
721 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
815 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_restart()
884 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1093 bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom); in memory_usage()
H A Datom_vec_full.cpp119 angle_atom2 = memory->grow(atom->angle_atom2,nmax,atom->angle_per_atom, in grow()
176 angle_atom1 = atom->angle_atom1; angle_atom2 = atom->angle_atom2; in grow_reset()
218 angle_atom2[j][k] = angle_atom2[i][k]; in copy()
666 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_exchange()
735 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_exchange()
830 buf[m++] = ubuf(angle_atom2[i][k]).d; in pack_restart()
900 angle_atom2[nlocal][k] = (int) ubuf(buf[m++]).i; in unpack_restart()
1116 bytes += memory->usage(angle_atom2,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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