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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7128 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2011-10-19 22:43:40 +00:00
parent df52f93e5e
commit 55b951bed0
4 changed files with 20 additions and 23 deletions
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11
doc/compute_property_atom.html
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@ -79,12 +79,13 @@ additional quantities that are only defined for certain <A HREF = "atom_style.ht
styles</A>. Basically, this list gives your input script
access to any per-atom quantity stored by LAMMPS.
</P>
<P>The values are stored in a per-atom vector or array as
discussed below. Zeroes are stored for atoms not in the specified
group.
<P>The values are stored in a per-atom vector or array as discussed
below. Zeroes are stored for atoms not in the specified group or for
quantities that are not defined for a particular particle in the group
(e.g. <I>shapex</I> if the particle is not an ellipsoid).
</P>
<P>The additional quantities only accessible via this command (and not
directly via the <A HREF = "dump.html">dump custom</A> command are as follows.
<P>The additional quantities only accessible via this command, and not
directly via the <A HREF = "dump.html">dump custom</A> command, are as follows.
</P>
<P><I>Shapex</I>, <I>shapey</I>, and <I>shapez</I> are defined for ellipsoidal particles
and define the 3d shape of each particle. <I>Quatw</I>, <I>quati</I>, <I>quatj</I>,

11
doc/compute_property_atom.txt
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@ -72,12 +72,13 @@ additional quantities that are only defined for certain "atom
styles"_atom_style.html. Basically, this list gives your input script
access to any per-atom quantity stored by LAMMPS.
The values are stored in a per-atom vector or array as
discussed below. Zeroes are stored for atoms not in the specified
group.
The values are stored in a per-atom vector or array as discussed
below. Zeroes are stored for atoms not in the specified group or for
quantities that are not defined for a particular particle in the group
(e.g. {shapex} if the particle is not an ellipsoid).
The additional quantities only accessible via this command (and not
directly via the "dump custom"_dump.html command are as follows.
The additional quantities only accessible via this command, and not
directly via the "dump custom"_dump.html command, are as follows.
{Shapex}, {shapey}, and {shapez} are defined for ellipsoidal particles
and define the 3d shape of each particle. {Quatw}, {quati}, {quatj},

13
doc/read_data.html
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@ -159,7 +159,7 @@ space in LAMMPS data structures for storing the new bonds.
<P>The "ellipsoids<A HREF = "atom_style.html"> setting is only used with atom_style
ellipsoid</A> and specifies how many of the atoms are
finite-size ellipsoids; the remainder are point particles. See the
discussion of ellipseflag and the <I>Ellipsoids</I> section below.
discussion of ellipsoidflag and the <I>Ellipsoids</I> section below.
</P>
<HR>
@ -342,7 +342,7 @@ keep track of molecule assignments.
<P>The diameter specifies the size of a finite-size spherical particle.
It can be set to 0.0, which means that atom is a point particle.
</P>
<P>The ellipseflag determines whether the particle is a finite-size
<P>The ellipsoidflag determines whether the particle is a finite-size
ellipsoid of finite size, or a point particle. Additional attributes
must be defined for each ellipsoid in the <I>Ellipsoids</I> section.
</P>
@ -530,15 +530,12 @@ section must be integers (1, not 1.0).
<LI>line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk
<PRE> atom-ID = ID of atom which is an ellipsoid
<LI> atom-ID = ID of atom which is an ellipsoid
shapex,shapey,shapez = 3 diameters of ellipsoid (distance units)
quatw,quati,quatj,quatk = quaternion components for orientation of atom
type = bond type (1-Nbondtype)
atom1,atom2 = IDs of 1st,2nd atoms in bond
</PRE>
<LI>example:
example:
<PRE> 12 3 17 29
<PRE> 12 1 2 1 1 0 0 0
</PRE>
</UL>

8
doc/read_data.txt
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@ -156,7 +156,7 @@ space in LAMMPS data structures for storing the new bonds.
The "ellipsoids" setting is only used with atom_style
ellipsoid"_atom_style.html and specifies how many of the atoms are
finite-size ellipsoids; the remainder are point particles. See the
discussion of ellipseflag and the {Ellipsoids} section below.
discussion of ellipsoidflag and the {Ellipsoids} section below.
:line
@ -321,7 +321,7 @@ keep track of molecule assignments.
The diameter specifies the size of a finite-size spherical particle.
It can be set to 0.0, which means that atom is a point particle.
The ellipseflag determines whether the particle is a finite-size
The ellipsoidflag determines whether the particle is a finite-size
ellipsoid of finite size, or a point particle. Additional attributes
must be defined for each ellipsoid in the {Ellipsoids} section.
@ -481,10 +481,8 @@ line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk :l
atom-ID = ID of atom which is an ellipsoid
shapex,shapey,shapez = 3 diameters of ellipsoid (distance units)
quatw,quati,quatj,quatk = quaternion components for orientation of atom
type = bond type (1-Nbondtype)
atom1,atom2 = IDs of 1st,2nd atoms in bond :pre
example: :l
12 3 17 29 :pre
12 1 2 1 1 0 0 0 :pre
:ule
The {Ellipsoids} section must appear if "atom_style