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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2900 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-06-26 18:22:33 +00:00
parent d5d81501b3
commit 3df8b6e355
30 changed files with 254 additions and 112 deletions
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11
doc/compute_erotate_asphere.html
View File

@ -47,8 +47,19 @@ ellipsoids and not point particles. This means they will have an
angular momentum and a shape which is determined by the
<A HREF = "shape.html">shape</A> command.
</P>
<P>This compute requires that atoms store angular momentum and a
quaternion to represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter or per-particle mass.
</P>
<P>All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
</P>
<P><B>Related commands:</B> none
</P>
<P><A HREF = "compute_rotate_sphere.html">compute erotate/sphere</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>

11
doc/compute_erotate_asphere.txt
View File

@ -44,6 +44,17 @@ ellipsoids and not point particles. This means they will have an
angular momentum and a shape which is determined by the
"shape"_shape.html command.
This compute requires that atoms store angular momentum and a
quaternion to represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter or per-particle mass.
All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
[Related commands:] none
"compute erotate/sphere"_compute_rotate_sphere.html
[Default:] none

16
doc/compute_erotate_sphere.html
View File

@ -41,13 +41,17 @@ it scales with the number of atoms in the simulation.
</P>
<P><B>Restrictions:</B>
</P>
<P>This compute requires that particles be represented as extended
spheres and not point particles. This means they will have an angular
velocity and a diameter which is determined either by the
<A HREF = "shape.html">shape</A> command or by each particle being assigned an
individual radius, e.g. for <A HREF = "atom_style.html">atom_style granular</A>.
<P>This compute requires that atoms store angular velocity (omega) as
defined by the <A HREF = "atom_style.html">atom_style</A>. It also require they
store either a per-particle diameter or per-type <A HREF = "shape.html">shape</A>.
</P>
<P><B>Related commands:</B> none
<P>All particles in the group must be finite-size spheres or point
particles. They cannot be aspherical. Point particles will not
contribute to the rotational energy.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "compute_rotate_asphere.html">compute erotate/asphere</A>
</P>
<P><B>Default:</B> none
</P>

16
doc/compute_erotate_sphere.txt
View File

@ -38,12 +38,16 @@ it scales with the number of atoms in the simulation.
[Restrictions:]
This compute requires that particles be represented as extended
spheres and not point particles. This means they will have an angular
velocity and a diameter which is determined either by the
"shape"_shape.html command or by each particle being assigned an
individual radius, e.g. for "atom_style granular"_atom_style.html.
This compute requires that atoms store angular velocity (omega) as
defined by the "atom_style"_atom_style.html. It also require they
store either a per-particle diameter or per-type "shape"_shape.html.
[Related commands:] none
All particles in the group must be finite-size spheres or point
particles. They cannot be aspherical. Point particles will not
contribute to the rotational energy.
[Related commands:]
"compute erotate/asphere"_compute_rotate_asphere.html
[Default:] none

12
doc/fix_npt_asphere.html
View File

@ -217,10 +217,14 @@ this.
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the <A HREF = "shape.html">shape</A>
command.
<P>This fix requires that atoms store torque and angular momentum and a
quaternion to represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter or per-particle mass.
</P>
<P>All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
</P>
<P>Any dimension being adjusted by this fix must be periodic. A
dimension whose target pressures are specified as NULL can be

12
doc/fix_npt_asphere.txt
View File

@ -206,10 +206,14 @@ This fix is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the "shape"_shape.html
command.
This fix requires that atoms store torque and angular momentum and a
quaternion to represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter or per-particle mass.
All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
Any dimension being adjusted by this fix must be periodic. A
dimension whose target pressures are specified as NULL can be

10
doc/fix_npt_sphere.html
View File

@ -215,10 +215,12 @@ this.
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined by the <A HREF = "shape.html">shape</A>
command.
<P>This fix requires that atoms store torque and angular velocity (omega)
as defined by the <A HREF = "atom_style.html">atom_style</A>. It also require they
store either a per-particle diameter or per-type <A HREF = "shape.html">shape</A>.
</P>
<P>All particles in the group must be finite-size spheres. They cannot
be point particles, nor can they be aspherical.
</P>
<P>Any dimension being adjusted by this fix must be periodic. A
dimension whose target pressures are specified as NULL can be

10
doc/fix_npt_sphere.txt
View File

@ -204,10 +204,12 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined by the "shape"_shape.html
command.
This fix requires that atoms store torque and angular velocity (omega)
as defined by the "atom_style"_atom_style.html. It also require they
store either a per-particle diameter or per-type "shape"_shape.html.
All particles in the group must be finite-size spheres. They cannot
be point particles, nor can they be aspherical.
Any dimension being adjusted by this fix must be periodic. A
dimension whose target pressures are specified as NULL can be

12
doc/fix_nve_asphere.html
View File

@ -48,10 +48,14 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the <A HREF = "shape.html">shape</A>
command.
<P>This fix requires that atoms store torque and angular momentum and a
quaternion to represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter or per-particle mass.
</P>
<P>All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
</P>
<P><B>Related commands:</B>
</P>

12
doc/fix_nve_asphere.txt
View File

@ -45,10 +45,14 @@ This fix is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the "shape"_shape.html
command.
This fix requires that atoms store torque and angular momentum and a
quaternion to represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter or per-particle mass.
All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
[Related commands:]

12
doc/fix_nve_sphere.html
View File

@ -61,11 +61,13 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined either by the
<A HREF = "shape.html">shape</A> command or by each particle being assigned an
individual radius, e.g. for <A HREF = "atom_style.html">atom_style granular</A>.
<P>This fix requires that atoms store torque and angular velocity (omega)
as defined by the <A HREF = "atom_style.html">atom_style</A>. It also require they
store either a per-particle diameter or per-type <A HREF = "shape.html">shape</A>. If
the <I>dipole</I> keyword is used, then they must store a dipole moment.
</P>
<P>All particles in the group must be finite-size spheres. They cannot
be point particles, nor can they be aspherical.
</P>
<P><B>Related commands:</B>
</P>

12
doc/fix_nve_sphere.txt
View File

@ -53,11 +53,13 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined either by the
"shape"_shape.html command or by each particle being assigned an
individual radius, e.g. for "atom_style granular"_atom_style.html.
This fix requires that atoms store torque and angular velocity (omega)
as defined by the "atom_style"_atom_style.html. It also require they
store either a per-particle diameter or per-type "shape"_shape.html. If
the {dipole} keyword is used, then they must store a dipole moment.
All particles in the group must be finite-size spheres. They cannot
be point particles, nor can they be aspherical.
[Related commands:]

12
doc/fix_nvt_asphere.html
View File

@ -140,10 +140,14 @@ the simulation.
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the <A HREF = "shape.html">shape</A>
command.
<P>This fix requires that atoms store torque and angular momentum and a
quaternion to represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter or per-particle mass.
</P>
<P>All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
</P>
<P>The final Tstop cannot be 0.0 since it would make the target T = 0.0
at some timestep during the simulation which is not allowed in

12
doc/fix_nvt_asphere.txt
View File

@ -131,10 +131,14 @@ This fix is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
This fix requires that particles be represented as extended ellipsoids
and not point particles. This means they will have an angular
momentum and a shape which is determined by the "shape"_shape.html
command.
This fix requires that atoms store torque and angular momentum and a
quaternion to represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter or per-particle mass.
All particles in the group must be finite-size. They cannot be point
particles, but they can be aspherical or spherical.
The final Tstop cannot be 0.0 since it would make the target T = 0.0
at some timestep during the simulation which is not allowed in

10
doc/fix_nvt_sphere.html
View File

@ -139,10 +139,12 @@ the simulation.
</P>
<P><B>Restrictions:</B>
</P>
<P>This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined by the <A HREF = "shape.html">shape</A>
command.
<P>This fix requires that atoms store torque and angular velocity (omega)
as defined by the <A HREF = "atom_style.html">atom_style</A>. It also require they
store either a per-particle radius or per-type <A HREF = "shape.html">shape</A>.
</P>
<P>All particles in the group must be finite-size spheres. They cannot
be point particles, nor can they be aspherical.
</P>
<P>The final Tstop cannot be 0.0 since it would make the target T = 0.0
at some timestep during the simulation which is not allowed in

10
doc/fix_nvt_sphere.txt
View File

@ -130,10 +130,12 @@ This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix requires that particles be represented as extended spheres
and not point particles. This means they will have an angular
velocity and a diameter which is determined by the "shape"_shape.html
command.
This fix requires that atoms store torque and angular velocity (omega)
as defined by the "atom_style"_atom_style.html. It also require they
store either a per-particle radius or per-type "shape"_shape.html.
All particles in the group must be finite-size spheres. They cannot
be point particles, nor can they be aspherical.
The final Tstop cannot be 0.0 since it would make the target T = 0.0
at some timestep during the simulation which is not allowed in

4
doc/mass.html
View File

@ -66,8 +66,8 @@ is normally not used.
<P>If you define a <A HREF = "atom_style.html">hybrid atom style</A> which includes one
(or more) sub-styles which require per-type mass and one (or more)
sub-styles which require per-atom mass, then you must define both. In
this case the per-type mass will be ignored; only the per-atom mass is
used by LAMMPS.
this case the per-type mass will be ignored; only the per-atom mass
will be used by LAMMPS.
</P>
<P><B>Restrictions:</B>
</P>

4
doc/mass.txt
View File

@ -63,8 +63,8 @@ is normally not used.
If you define a "hybrid atom style"_atom_style.html which includes one
(or more) sub-styles which require per-type mass and one (or more)
sub-styles which require per-atom mass, then you must define both. In
this case the per-type mass will be ignored; only the per-atom mass is
used by LAMMPS.
this case the per-type mass will be ignored; only the per-atom mass
will be used by LAMMPS.
[Restrictions:]

14
doc/pair_gayberne.html
View File

@ -157,10 +157,16 @@ to be specified in an input script that reads a restart file.
</P>
<P>This style is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info. You must also
define a size and shape for each particle type via the
<A HREF = "shape.html">shape</A> command which requires <A HREF = "atom_style.html">atom_style
ellipsoid</A>.
LAMMPS</A> section for more info.
</P>
<P>This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter.
</P>
<P>Particles acted on by the potential can be extended aspherical or
spherical particles, or point particles.
</P>
<P>The Gay-Berne potential does not become isotropic as r increases
<A HREF = "#Everaers">(Everaers)</A>. The distance-of-closest-approach

14
doc/pair_gayberne.txt
View File

@ -154,10 +154,16 @@ This pair style can only be used via the {pair} keyword of the
This style is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info. You must also
define a size and shape for each particle type via the
"shape"_shape.html command which requires "atom_style
ellipsoid"_atom_style.html.
LAMMPS"_Section_start.html#2_3 section for more info.
This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter.
Particles acted on by the potential can be extended aspherical or
spherical particles, or point particles.
The Gay-Berne potential does not become isotropic as r increases
"(Everaers)"_#Everaers. The distance-of-closest-approach

6
doc/pair_gran.html
View File

@ -189,6 +189,12 @@ specified in an input script that reads a restart file.
is only enabled if LAMMPS was built with that package. See the
<A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for more info.
</P>
<P>These pair styles require that atoms store torque and angular velocity
(omega) as defined by the <A HREF = "atom_style.html">atom_style</A>. They also
require they store a per-particle radius and that velocities are
communicated with ghost atoms. The <I>granular</I> and <I>dpd</I> atom styles
are the ones that currently do this.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>

6
doc/pair_gran.txt
View File

@ -179,6 +179,12 @@ All the granular pair styles are part of the "granular" package. It
is only enabled if LAMMPS was built with that package. See the
"Making LAMMPS"_Section_start.html#2_3 section for more info.
These pair styles require that atoms store torque and angular velocity
(omega) as defined by the "atom_style"_atom_style.html. They also
require they store a per-particle radius and that velocities are
communicated with ghost atoms. The {granular} and {dpd} atom styles
are the ones that currently do this.
[Related commands:]
"pair_coeff"_pair_coeff.html

16
doc/pair_lubricate.html
View File

@ -118,12 +118,16 @@ to be specified in an input script that reads a restart file.
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P>Because this potential computes forces and torques on particles, the
atom style must support particles whose size is set via the
<A HREF = "shape.html">shape</A> command. This is <A HREF = "atom_style.html">atom_style</A>
ellipsoid and dipole. Since only spherical mono-disperse particles
are currently allowed for pair_style lubricate, this means the 3 shape
radii for all particle types must be the same.
<P>This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter or per-particle mass.
</P>
<P>All the shape settings must be for finite-size spheres. They cannot
be point particles, nor can they be aspherical. Additionally all the
shape types must specify particles of the same size, i.e. a
monodisperse system.
</P>
<P><B>Related commands:</B>
</P>

16
doc/pair_lubricate.txt
View File

@ -115,12 +115,16 @@ This style is part of the "colloid" package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.
Because this potential computes forces and torques on particles, the
atom style must support particles whose size is set via the
"shape"_shape.html command. This is "atom_style"_atom_style.html
ellipsoid and dipole. Since only spherical mono-disperse particles
are currently allowed for pair_style lubricate, this means the 3 shape
radii for all particle types must be the same.
This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter or per-particle mass.
All the shape settings must be for finite-size spheres. They cannot
be point particles, nor can they be aspherical. Additionally all the
shape types must specify particles of the same size, i.e. a
monodisperse system.
[Related commands:]

14
doc/pair_resquared.html
View File

@ -181,10 +181,16 @@ command</A>.
</P>
<P>This style is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info. You must also
define a size and shape for each particle type via the
<A HREF = "shape.html">shape</A> command which requires <A HREF = "atom_style.html">atom_style
ellipsoid</A>.
LAMMPS</A> section for more info.
</P>
<P>This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the
<A HREF = "atom_style.html">atom_style</A>. It also require they store a per-type
<A HREF = "shape.html">shape</A>. The particles cannot store a per-particle
diameter.
</P>
<P>Particles acted on by the potential can be extended aspherical or
spherical particles, or point particles.
</P>
<P>The distance-of-closest-approach approximation used by LAMMPS becomes
less accurate when high-aspect ratio ellipsoids are used.

14
doc/pair_resquared.txt
View File

@ -178,10 +178,16 @@ command"_run_style.html.
This style is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#2_3 section for more info. You must also
define a size and shape for each particle type via the
"shape"_shape.html command which requires "atom_style
ellipsoid"_atom_style.html.
LAMMPS"_Section_start.html#2_3 section for more info.
This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the
"atom_style"_atom_style.html. It also require they store a per-type
"shape"_shape.html. The particles cannot store a per-particle
diameter.
Particles acted on by the potential can be extended aspherical or
spherical particles, or point particles.
The distance-of-closest-approach approximation used by LAMMPS becomes
less accurate when high-aspect ratio ellipsoids are used.

13
doc/read_data.html
View File

@ -314,6 +314,19 @@ is a number from 1 to N, identifying which molecule the atom belongs
to. It can be 0 if it is an unbonded atom or if you don't care to
keep track of molecule assignments.
</P>
<P>The diameter specifies the size of a finite size particle, analagous
to the <A HREF = "shape.html">shape</A> command which sets the size on a per-type
basis. A diameter can be set to 0.0, which means that atom is a point
particle and not a finite-size particles. Some pair styles and fixes
and computes that operate on finite-size particles allow for a mixture
of finite-size and point particles. See the doc pages of individual
commands for details.
</P>
<P>The density is used in conjunction with the diameter to set the mass
of a particle as mass = density * volume. If the diameter and volume
are 0.0 meaning a point particle, then the mass is not 0.0 but is set
as mass = density.
</P>
<P>The values <I>quatw</I>, <I>quati</I>, <I>quatj</I>, and <I>quatk</I> set the orientation
of the atom as a quaternion (4-vector). Note that the
<A HREF = "shape.html">shape</A> command or "Shapes" section of the data file

13
doc/read_data.txt
View File

@ -291,6 +291,19 @@ is a number from 1 to N, identifying which molecule the atom belongs
to. It can be 0 if it is an unbonded atom or if you don't care to
keep track of molecule assignments.
The diameter specifies the size of a finite size particle, analagous
to the "shape"_shape.html command which sets the size on a per-type
basis. A diameter can be set to 0.0, which means that atom is a point
particle and not a finite-size particles. Some pair styles and fixes
and computes that operate on finite-size particles allow for a mixture
of finite-size and point particles. See the doc pages of individual
commands for details.
The density is used in conjunction with the diameter to set the mass
of a particle as mass = density * volume. If the diameter and volume
are 0.0 meaning a point particle, then the mass is not 0.0 but is set
as mass = density.
The values {quatw}, {quati}, {quatj}, and {quatk} set the orientation
of the atom as a quaternion (4-vector). Note that the
"shape"_shape.html command or "Shapes" section of the data file

21
doc/shape.html
View File

@ -30,7 +30,9 @@ shape 2* 3.0 1.0 1.0
</P>
<P>Set the shape for all atoms of one or more atom types. In LAMMPS,
particles that have a finite size are said to have a "shape", as
opposed to being a point mass. Shape values can also be set in the
opposed to being a point mass. The shape can be spherical or
aspherical, depending on whether the 3 shape values are the same or
different. Shape values can also be set in the
<A HREF = "read_data.html">read_data</A> data file using the "Shapes" keyword. See
the <A HREF = "units.html">units</A> command for what distance units to use.
</P>
@ -52,10 +54,11 @@ the line that corresponds to the 1st example above would be listed as
</P>
<PRE>1 1.0 1.0 1.0
</PRE>
<P>The shape values can be set to 0.0, which means that atoms of that
type are point masses and not finite-size particles. Pair styles and
fixes that rely on particles having a finite size should not be used
for such particles.
<P>The shape values can be set to all 0.0, which means that atoms of that
type are point particles and not finite-size particles. Some pair
styles and fixes and computes that operate on finite-size particles
allow for a mixture of finite-size and point particles. See the doc
pages of individual commands for details.
</P>
<P>Note that the shape command can only be used if the <A HREF = "atom_style.html">atom
style</A> requires per-type atom shape to be set.
@ -81,10 +84,10 @@ all 3 shape components the same.
</P>
<P>If you define a <A HREF = "atom_style.html">hybrid atom style</A> which includes one
(or more) sub-styles which require per-type shape and one (or more)
sub-styles which require per-atom shape, then you must define both.
If the per-atom diameter is set to 0.0, the per-type shape is used.
If the per-atom diameter is non-zero, then the per-type shape is
ignored.
sub-styles which require per-atom diameter, then you must define both.
In this case the per-type shape will be ignored; only the per-atom
diameter will be used by LAMMPS. Note that this means you can not
currently mix aspherical particles with per-atom diameter particles.
</P>
<P><B>Restrictions:</B>
</P>

21
doc/shape.txt
View File

@ -27,7 +27,9 @@ shape 2* 3.0 1.0 1.0 :pre
Set the shape for all atoms of one or more atom types. In LAMMPS,
particles that have a finite size are said to have a "shape", as
opposed to being a point mass. Shape values can also be set in the
opposed to being a point mass. The shape can be spherical or
aspherical, depending on whether the 3 shape values are the same or
different. Shape values can also be set in the
"read_data"_read_data.html data file using the "Shapes" keyword. See
the "units"_units.html command for what distance units to use.
@ -49,10 +51,11 @@ the line that corresponds to the 1st example above would be listed as
1 1.0 1.0 1.0 :pre
The shape values can be set to 0.0, which means that atoms of that
type are point masses and not finite-size particles. Pair styles and
fixes that rely on particles having a finite size should not be used
for such particles.
The shape values can be set to all 0.0, which means that atoms of that
type are point particles and not finite-size particles. Some pair
styles and fixes and computes that operate on finite-size particles
allow for a mixture of finite-size and point particles. See the doc
pages of individual commands for details.
Note that the shape command can only be used if the "atom
style"_atom_style.html requires per-type atom shape to be set.
@ -78,10 +81,10 @@ all 3 shape components the same.
If you define a "hybrid atom style"_atom_style.html which includes one
(or more) sub-styles which require per-type shape and one (or more)
sub-styles which require per-atom shape, then you must define both.
If the per-atom diameter is set to 0.0, the per-type shape is used.
If the per-atom diameter is non-zero, then the per-type shape is
ignored.
sub-styles which require per-atom diameter, then you must define both.
In this case the per-type shape will be ignored; only the per-atom
diameter will be used by LAMMPS. Note that this means you can not
currently mix aspherical particles with per-atom diameter particles.
[Restrictions:]