/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_bond_swap.cpp | 216 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() [all …]
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H A D | fix_bond_break.cpp | 557 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()
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/ |
H A D | test_reset_ids.cpp | 453 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() [all …]
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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 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()
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H A D | ntopo_angle_all.cpp | 46 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()
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H A D | ntopo_angle_partial.cpp | 46 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()
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H A D | compute_angle_local.cpp | 206 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()
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H A D | special.cpp | 771 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()
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H A D | create_bonds.cpp | 402 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()
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H A D | compute_property_local.cpp | 506 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()
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H A D | reset_atom_ids.cpp | 166 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()
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H A D | delete_atoms.cpp | 606 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()
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H A D | molecule.h | 73 tagint **angle_atom1, **angle_atom2, **angle_atom3; variable
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | neigh_bond.cpp | 203 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()
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H A D | atom_vec.cpp | 224 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()
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H A D | compute_property_local.cpp | 483 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()
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H A D | atom_vec_full.cpp | 117 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()
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H A D | atom_vec_molecular.cpp | 116 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()
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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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/dports/science/lammps/lammps-stable_29Sep2021/src/MSCG/ |
H A D | fix_mscg.cpp | 149 tagint **angle_atom1 = atom->angle_atom1; in post_constructor() local 206 j = angle_atom1[ii][jj]; in post_constructor()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/MOLECULE/ |
H A D | atom_vec_molecular.cpp | 116 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()
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H A D | atom_vec_full.cpp | 117 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()
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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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