/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/ |
H A D | test_reset_ids.cpp | 454 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() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_bond_swap.cpp | 217 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() [all …]
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H A D | fix_bond_break.cpp | 558 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | ntopo_angle_template.cpp | 48 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()
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H A D | ntopo_angle_all.cpp | 47 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()
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H A D | ntopo_angle_partial.cpp | 47 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()
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H A D | compute_angle_local.cpp | 207 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()
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H A D | create_bonds.cpp | 403 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()
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H A D | compute_property_local.cpp | 507 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()
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H A D | reset_atom_ids.cpp | 167 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()
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H A D | delete_atoms.cpp | 607 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()
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H A D | molecule.h | 73 tagint **angle_atom1, **angle_atom2, **angle_atom3; variable
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H A D | delete_bonds.cpp | 190 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()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | atom_vec.cpp | 225 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()
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H A D | neigh_bond.cpp | 204 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()
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H A D | compute_property_local.cpp | 484 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()
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H A D | atom_vec_full.cpp | 119 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()
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H A D | atom_vec_molecular.cpp | 118 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()
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H A D | atom_vec_molecular.h | 101 int **angle_atom1,**angle_atom2,**angle_atom3;
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H A D | atom_vec_full.h | 103 int **angle_atom1,**angle_atom2,**angle_atom3;
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H A D | delete_bonds.cpp | 201 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()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/ |
H A D | atom_vec_molecular.cpp | 118 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()
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H A D | atom_vec_full.cpp | 119 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()
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H A D | atom_vec_molecular.h | 101 int **angle_atom1,**angle_atom2,**angle_atom3;
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H A D | atom_vec_full.h | 103 int **angle_atom1,**angle_atom2,**angle_atom3;
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