possible attributes = natom1 natom2 - patom1 patom2 +possible attributes = natom1 natom2 ntype1 ntype2 + patom1 patom2 ptype1 ptype2 batom1 batom2 btype aatom1 aatom2 aatom3 atype datom1 datom2 datom3 dtype iatom1 iatom2 iatom3 itypenatom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff) + ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff) patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff) + ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff) batom1, batom2 = IDs of 2 atoms in each bond btype = bond type of each bond aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle @@ -91,7 +93,9 @@ local command in a consistent way.The natom1 and natom2, or patom1 and patom2 attributes refer to the atom IDs of the 2 atoms in each pairwise interaction computed -by the pair_style command. +by the pair_style command. The ntype1 and +ntype2, or ptype1 and ptype2 attributes refer to the atom types +of the 2 atoms in each pairwise interaction.
IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4 interactions within the molecular topology, their pairwise @@ -107,9 +111,11 @@ command. atoms in each bond. The btype attribute refers to the type of the bond, from 1 to Nbtypes = # of bond types. The number of bond types is defined in the data file read by the -read_data command. The attributes that start with -"a", "d", "i", refer to similar values for angles, -dihedrals, and impropers. +read_data command. +
+The attributes that start with "a", "d", "i", refer to similar values +for angles, dihedrals, and +impropers.
Output info:
diff --git a/doc/compute_property_local.txt b/doc/compute_property_local.txt index 33da51c08e..ffc25d4e8a 100644 --- a/doc/compute_property_local.txt +++ b/doc/compute_property_local.txt @@ -15,15 +15,17 @@ compute ID group-ID property/local input1 input2 ... :pre ID, group-ID are documented in "compute"_compute.html command :ulb,l property/local = style name of this compute command :l input = one or more attributes :l - possible attributes = natom1 natom2 - patom1 patom2 + possible attributes = natom1 natom2 ntype1 ntype2 + patom1 patom2 ptype1 ptype2 batom1 batom2 btype aatom1 aatom2 aatom3 atype datom1 datom2 datom3 dtype iatom1 iatom2 iatom3 itype :pre natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff) + ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff) patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff) + ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff) batom1, batom2 = IDs of 2 atoms in each bond btype = bond type of each bond aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle @@ -84,7 +86,9 @@ local"_dump.html command in a consistent way. The {natom1} and {natom2}, or {patom1} and {patom2} attributes refer to the atom IDs of the 2 atoms in each pairwise interaction computed -by the "pair_style"_pair_style.html command. +by the "pair_style"_pair_style.html command. The {ntype1} and +{ntype2}, or {ptype1} and {ptype2} attributes refer to the atom types +of the 2 atoms in each pairwise interaction. IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4 interactions within the molecular topology, their pairwise @@ -100,9 +104,11 @@ The {batom1} and {batom2} attributes refer to the atom IDs of the 2 atoms in each "bond"_bond_style.html. The {btype} attribute refers to the type of the bond, from 1 to Nbtypes = # of bond types. The number of bond types is defined in the data file read by the -"read_data"_read_data.html command. The attributes that start with -"a", "d", "i", refer to similar values for "angles"_angle_style.html, -"dihedrals"_dihedral_style.html, and "impropers"_improper_style.html. +"read_data"_read_data.html command. + +The attributes that start with "a", "d", "i", refer to similar values +for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and +"impropers"_improper_style.html. [Output info:]