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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8592 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-10 15:08:25 +00:00
parent 6dbd121073
commit 9ca22112e8
2 changed files with 24 additions and 12 deletions
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18
doc/compute_property_local.html
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@ -21,15 +21,17 @@
<LI>input = one or more attributes
<PRE> possible attributes = natom1 natom2
patom1 patom2
<PRE> 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>
<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
@ -91,7 +93,9 @@ local</A> command in a consistent way.
</P>
<P>The <I>natom1</I> and <I>natom2</I>, or <I>patom1</I> and <I>patom2</I> attributes refer
to the atom IDs of the 2 atoms in each pairwise interaction computed
by the <A HREF = "pair_style.html">pair_style</A> command.
by the <A HREF = "pair_style.html">pair_style</A> command. The <I>ntype1</I> and
<I>ntype2</I>, or <I>ptype1</I> and <I>ptype2</I> attributes refer to the atom types
of the 2 atoms in each pairwise interaction.
</P>
<P>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 <A HREF = "bond_style.html">bond</A>. The <I>btype</I> 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
<A HREF = "read_data.html">read_data</A> command. The attributes that start with
"a", "d", "i", refer to similar values for <A HREF = "angle_style.html">angles</A>,
<A HREF = "dihedral_style.html">dihedrals</A>, and <A HREF = "improper_style.html">impropers</A>.
<A HREF = "read_data.html">read_data</A> command.
</P>
<P>The attributes that start with "a", "d", "i", refer to similar values
for <A HREF = "angle_style.html">angles</A>, <A HREF = "dihedral_style.html">dihedrals</A>, and
<A HREF = "improper_style.html">impropers</A>.
</P>
<P><B>Output info:</B>
</P>

18
doc/compute_property_local.txt
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@ -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:]