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@ -15,7 +15,7 @@
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</P>
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<PRE>atom_style style args
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</PRE>
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<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>
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<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>
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</UL>
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<PRE> args = none for any style except <I>hybrid</I>
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<I>hybrid</I> args = list of one or more sub-styles
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@ -12,7 +12,7 @@ atom_style command :h3
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atom_style style args :pre
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style = {angle} or {atomic} or {bond} or {charge} or {colloid} or {dipole} or \
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style = {angle} or {atomic} or {bond} or {charge} or {dipole} or \
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{electron} or {ellipsoid} or {full} or {molecular} or \
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{peri} or {sphere} or {hybrid} :ul
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args = none for any style except {hybrid}
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@ -163,29 +163,33 @@ zlo zhi
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<P>where xlo,xhi are the maximum extents of the simulation box in the
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x-dimension, and similarly for y and z. The "xx yy zz" represent 6
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characters that encode the style of boundary for each of the 6
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simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each
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flag is either p = periodic, f = fixed, s = shrink wrap, or m = shrink
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wrapped with a minimum value. See the <A HREF = "doc/boundary.html">boundary</A>
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command for details.
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simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each of
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the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
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or m = shrink wrapped with a minimum value. See the
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<A HREF = "doc/boundary.html">boundary</A> command for details.
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</P>
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<P>For triclinic simulation boxes (non-orthogonal), an orthogonal
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bounding box which encloses the triclinic simulation box is output,
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along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
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formatted as follows:
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</P>
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<PRE>ITEM: BOX BOUNDS xx yy zz xy xz yz
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<PRE>ITEM: BOX BOUNDS xy xz yz xx yy zz
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xlo_bound xhi_bound xy
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ylo_bound yhi_bound xz
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zlo_bound zhi_bound yz
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</PRE>
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<P>This bounding box is convenient for many visualization programs.
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<P>The presence of the text "xy xz yz" in the ITEM line indicates that
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the 3 tilt factors will be included on each of the 3 following lines.
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This bounding box is convenient for many visualization programs. The
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meaning of the 6 character flags for "xx yy zz" is the same as above.
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</P>
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<P>See <A HREF = "Section_howto.html#4_12">this section</A> of the doc pages for a
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geometric description of triclinic boxes, as defined by LAMMPS, simple
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formulas for how the 6 bounding box extents (xlo_bound,xhi_bound,etc)
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are calculated from the triclinic parameters, and how to transform
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those parameters to and from other commonly used triclinic
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representations.
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<P>Note that the first two numbers on each line are now xlo_bound instead
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of xlo, etc, since they repesent a bounding box. See <A HREF = "Section_howto.html#4_12">this
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section</A> of the doc pages for a geometric
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description of triclinic boxes, as defined by LAMMPS, simple formulas
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for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
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calculated from the triclinic parameters, and how to transform those
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parameters to and from other commonly used triclinic representations.
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</P>
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<P>The "ITEM: ATOMS" line in each snapshot lists column descriptors for
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the per-atom lines that follow. For example, the descriptors would be
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28
doc/dump.txt
28
doc/dump.txt
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@ -152,29 +152,33 @@ zlo zhi :pre
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where xlo,xhi are the maximum extents of the simulation box in the
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x-dimension, and similarly for y and z. The "xx yy zz" represent 6
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characters that encode the style of boundary for each of the 6
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simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each
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flag is either p = periodic, f = fixed, s = shrink wrap, or m = shrink
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wrapped with a minimum value. See the "boundary"_doc/boundary.html
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command for details.
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simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each of
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the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
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or m = shrink wrapped with a minimum value. See the
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"boundary"_doc/boundary.html command for details.
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For triclinic simulation boxes (non-orthogonal), an orthogonal
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bounding box which encloses the triclinic simulation box is output,
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along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
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formatted as follows:
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ITEM: BOX BOUNDS xx yy zz xy xz yz
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ITEM: BOX BOUNDS xy xz yz xx yy zz
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xlo_bound xhi_bound xy
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ylo_bound yhi_bound xz
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zlo_bound zhi_bound yz :pre
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This bounding box is convenient for many visualization programs.
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The presence of the text "xy xz yz" in the ITEM line indicates that
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the 3 tilt factors will be included on each of the 3 following lines.
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This bounding box is convenient for many visualization programs. The
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meaning of the 6 character flags for "xx yy zz" is the same as above.
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See "this section"_Section_howto.html#4_12 of the doc pages for a
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geometric description of triclinic boxes, as defined by LAMMPS, simple
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formulas for how the 6 bounding box extents (xlo_bound,xhi_bound,etc)
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are calculated from the triclinic parameters, and how to transform
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those parameters to and from other commonly used triclinic
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representations.
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Note that the first two numbers on each line are now xlo_bound instead
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of xlo, etc, since they repesent a bounding box. See "this
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section"_Section_howto.html#4_12 of the doc pages for a geometric
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description of triclinic boxes, as defined by LAMMPS, simple formulas
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for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
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calculated from the triclinic parameters, and how to transform those
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parameters to and from other commonly used triclinic representations.
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The "ITEM: ATOMS" line in each snapshot lists column descriptors for
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the per-atom lines that follow. For example, the descriptors would be
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