git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5936 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-13 21:56:07 +00:00
parent f9089a721f
commit c14ad97fed
4 changed files with 34 additions and 26 deletions

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@ -15,7 +15,7 @@
</P>
<PRE>atom_style style args
</PRE>
<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>bond</I> or <I>charge</I> or <I>colloid</I> or <I>dipole</I> or <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>hybrid</I>
<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>hybrid</I>
</UL>
<PRE> args = none for any style except <I>hybrid</I>
<I>hybrid</I> args = list of one or more sub-styles

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@ -12,7 +12,7 @@ atom_style command :h3
atom_style style args :pre
style = {angle} or {atomic} or {bond} or {charge} or {colloid} or {dipole} or \
style = {angle} or {atomic} or {bond} or {charge} or {dipole} or \
{electron} or {ellipsoid} or {full} or {molecular} or \
{peri} or {sphere} or {hybrid} :ul
args = none for any style except {hybrid}

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@ -163,29 +163,33 @@ zlo zhi
<P>where xlo,xhi are the maximum extents of the simulation box in the
x-dimension, and similarly for y and z. The "xx yy zz" represent 6
characters that encode the style of boundary for each of the 6
simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each
flag is either p = periodic, f = fixed, s = shrink wrap, or m = shrink
wrapped with a minimum value. See the <A HREF = "doc/boundary.html">boundary</A>
command for details.
simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each of
the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
or m = shrink wrapped with a minimum value. See the
<A HREF = "doc/boundary.html">boundary</A> command for details.
</P>
<P>For triclinic simulation boxes (non-orthogonal), an orthogonal
bounding box which encloses the triclinic simulation box is output,
along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
formatted as follows:
</P>
<PRE>ITEM: BOX BOUNDS xx yy zz xy xz yz
<PRE>ITEM: BOX BOUNDS xy xz yz xx yy zz
xlo_bound xhi_bound xy
ylo_bound yhi_bound xz
zlo_bound zhi_bound yz
</PRE>
<P>This bounding box is convenient for many visualization programs.
<P>The presence of the text "xy xz yz" in the ITEM line indicates that
the 3 tilt factors will be included on each of the 3 following lines.
This bounding box is convenient for many visualization programs. The
meaning of the 6 character flags for "xx yy zz" is the same as above.
</P>
<P>See <A HREF = "Section_howto.html#4_12">this section</A> of the doc pages for a
geometric description of triclinic boxes, as defined by LAMMPS, simple
formulas for how the 6 bounding box extents (xlo_bound,xhi_bound,etc)
are calculated from the triclinic parameters, and how to transform
those parameters to and from other commonly used triclinic
representations.
<P>Note that the first two numbers on each line are now xlo_bound instead
of xlo, etc, since they repesent a bounding box. See <A HREF = "Section_howto.html#4_12">this
section</A> of the doc pages for a geometric
description of triclinic boxes, as defined by LAMMPS, simple formulas
for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
calculated from the triclinic parameters, and how to transform those
parameters to and from other commonly used triclinic representations.
</P>
<P>The "ITEM: ATOMS" line in each snapshot lists column descriptors for
the per-atom lines that follow. For example, the descriptors would be

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@ -152,29 +152,33 @@ zlo zhi :pre
where xlo,xhi are the maximum extents of the simulation box in the
x-dimension, and similarly for y and z. The "xx yy zz" represent 6
characters that encode the style of boundary for each of the 6
simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each
flag is either p = periodic, f = fixed, s = shrink wrap, or m = shrink
wrapped with a minimum value. See the "boundary"_doc/boundary.html
command for details.
simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each of
the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
or m = shrink wrapped with a minimum value. See the
"boundary"_doc/boundary.html command for details.
For triclinic simulation boxes (non-orthogonal), an orthogonal
bounding box which encloses the triclinic simulation box is output,
along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
formatted as follows:
ITEM: BOX BOUNDS xx yy zz xy xz yz
ITEM: BOX BOUNDS xy xz yz xx yy zz
xlo_bound xhi_bound xy
ylo_bound yhi_bound xz
zlo_bound zhi_bound yz :pre
This bounding box is convenient for many visualization programs.
The presence of the text "xy xz yz" in the ITEM line indicates that
the 3 tilt factors will be included on each of the 3 following lines.
This bounding box is convenient for many visualization programs. The
meaning of the 6 character flags for "xx yy zz" is the same as above.
See "this section"_Section_howto.html#4_12 of the doc pages for a
geometric description of triclinic boxes, as defined by LAMMPS, simple
formulas for how the 6 bounding box extents (xlo_bound,xhi_bound,etc)
are calculated from the triclinic parameters, and how to transform
those parameters to and from other commonly used triclinic
representations.
Note that the first two numbers on each line are now xlo_bound instead
of xlo, etc, since they repesent a bounding box. See "this
section"_Section_howto.html#4_12 of the doc pages for a geometric
description of triclinic boxes, as defined by LAMMPS, simple formulas
for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
calculated from the triclinic parameters, and how to transform those
parameters to and from other commonly used triclinic representations.
The "ITEM: ATOMS" line in each snapshot lists column descriptors for
the per-atom lines that follow. For example, the descriptors would be