keyword = region or mol or diam or dens or vol or rate or vel
region value = region-ID
region-ID = ID of region to use as insertion volume
+ mol value = template-ID
+ template-ID = ID of molecule template specified in a separate molecule command
diam values = dstyle args
dstyle = one or range or poly
one args = D
@@ -64,14 +66,21 @@ fix 2 all pour 10000 1 19985583 region disk diam poly 2 0.7 0.4 1.5 0.6
Description:
-Insert particles into a granular run every few timesteps within a
-specified region until N particles have been inserted. This is useful
-for simulating the pouring of particles into a container under the
-influence of gravity.
+
Insert finite-size particles or molecules into the simulation box
+every few timesteps within a specified region until N particles have
+been inserted. This is typically used to model the pouring of
+granular particles into a container under the influence of gravity.
+For the remainder of this doc page, a single inserted atom or molecule
+is referred to as a "particle".
-Inserted particles are assigned the specified atom type and are
-assigned to two groups: the default group "all" and the group
-specified in the fix pour command (which can also be "all").
+
If inserted particles are individual atoms, they are assigned the
+specified atom type. For molecules the specified type is ignored, and
+the type of each atom in the inserted molecule is specified in the
+file read by the molecule command.
+
+All atoms in the inserted particle are assigned to two groups: the
+default group "all" and the group specified in the fix pour command
+(which can also be "all").
This command must use the region keyword to define an insertion
volume. The specified region must have been previously defined with a
@@ -79,26 +88,40 @@ volume. The specified region must have been previously defined with a
cylinder and must be defined with side = in. The cylinder style
of region can only be used with 3d simulations.
+Individual atoms are inserted, unless the mol keyword is used. It
+specifies a template-ID previously defined using the
+molecule command, which reads a file that defines the
+molecule. The coordinates, atom types, center-of-mass, moments of
+inertia, etc, as well as any bond/angle/etc information for the
+molecule can be specified in the molecule file. See the
+molecule command for details. The only settings
+required to be in this file are the coordinates and types of atoms in
+the molecule.
+
Each timestep particles are inserted, they are placed randomly inside
-the insertion volume so as to mimic a stream of poured particles. The
-larger the volume, the more particles that can be inserted at any one
-timestep. Particles are inserted again after enough time has elapsed
-that the previously inserted particles fall out of the insertion
-volume under the influence of gravity. Insertions continue every so
-many timesteps until the desired # of particles has been inserted.
+the insertion volume so as to mimic a stream of poured particles. If
+they are molecules they are also oriented randomly. The larger the
+volume, the more particles that can be inserted at any one timestep.
+Particles are inserted again after enough time has elapsed that the
+previously inserted particles fall out of the insertion volume under
+the influence of gravity. Insertions continue every so many timesteps
+until the desired # of particles has been inserted.
All other keywords are optional with defaults as shown below.
-The diam option specifes the diameters of inserted particles. There
-are 3 styles: one, range, or poly. For one, all particles
-will have diameter D. For range, the diameter of each particle
-will be chosen randomly and uniformly between the specified Dlo and
-Dhi bounds. For poly, a series of Npoly diameters is specified.
-For each diameter a percentage value from 0.0 to 1.0 is also
-specified. The Npoly percentages must sum to 1.0. For the example
-shown above with "diam 2 0.7 0.4 1.5 0.6", all inserted particles will
-have a diameter of 0.7 or 1.5. 40% of the particles will be small;
-60% will be large.
+
The diam option is only used when inserting atoms and specifes the
+diameters of inserted particles. For molecule insertion, the
+diameters of individual atoms in the molecule can be specified in the
+file read by the molecule command. There are 3
+styles: one, range, or poly. For one, all particles will have
+diameter D. For range, the diameter of each particle will be
+chosen randomly and uniformly between the specified Dlo and Dhi
+bounds. For poly, a series of Npoly diameters is specified. For
+each diameter a percentage value from 0.0 to 1.0 is also specified.
+The Npoly percentages must sum to 1.0. For the example shown above
+with "diam 2 0.7 0.4 1.5 0.6", all inserted particles will have a
+diameter of 0.7 or 1.5. 40% of the particles will be small; 60% will
+be large.
The dens and vel options enable inserted particles to have a range
of densities or xy velocities. The specific values for a particular
@@ -124,6 +147,8 @@ insertions, it prints a warning.
or y direction (2d). This enables pouring particles from a
successively higher height over time.
+
+
Restart, fix_modify, output, run start/stop, minimize info:
No information about this fix is written to binary restart
diff --git a/doc/fix_pour.txt b/doc/fix_pour.txt
index 77818802de..2ee7c4cdd2 100644
--- a/doc/fix_pour.txt
+++ b/doc/fix_pour.txt
@@ -18,9 +18,11 @@ N = # of atoms to insert :l
type = atom type to assign to inserted atoms :l
seed = random # seed (positive integer) :l
one or more keyword/value pairs may be appended to args :l
-keyword = {region} or {diam} or {dens} or {vol} or {rate} or {vel} :l
+keyword = {region} or {mol} or {diam} or {dens} or {vol} or {rate} or {vel} :l
{region} value = region-ID
region-ID = ID of region to use as insertion volume
+ {mol} value = template-ID
+ template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
{diam} values = dstyle args
dstyle = {one} or {range} or {poly}
{one} args = D
@@ -53,14 +55,21 @@ fix 2 all pour 10000 1 19985583 region disk diam poly 2 0.7 0.4 1.5 0.6 :pre
[Description:]
-Insert particles into a granular run every few timesteps within a
-specified region until N particles have been inserted. This is useful
-for simulating the pouring of particles into a container under the
-influence of gravity.
+Insert finite-size particles or molecules into the simulation box
+every few timesteps within a specified region until N particles have
+been inserted. This is typically used to model the pouring of
+granular particles into a container under the influence of gravity.
+For the remainder of this doc page, a single inserted atom or molecule
+is referred to as a "particle".
-Inserted particles are assigned the specified atom type and are
-assigned to two groups: the default group "all" and the group
-specified in the fix pour command (which can also be "all").
+If inserted particles are individual atoms, they are assigned the
+specified atom type. For molecules the specified type is ignored, and
+the type of each atom in the inserted molecule is specified in the
+file read by the "molecule"_molecule.html command.
+
+All atoms in the inserted particle are assigned to two groups: the
+default group "all" and the group specified in the fix pour command
+(which can also be "all").
This command must use the {region} keyword to define an insertion
volume. The specified region must have been previously defined with a
@@ -68,26 +77,40 @@ volume. The specified region must have been previously defined with a
{cylinder} and must be defined with side = {in}. The cylinder style
of region can only be used with 3d simulations.
+Individual atoms are inserted, unless the {mol} keyword is used. It
+specifies a {template-ID} previously defined using the
+"molecule"_molecule.html command, which reads a file that defines the
+molecule. The coordinates, atom types, center-of-mass, moments of
+inertia, etc, as well as any bond/angle/etc information for the
+molecule can be specified in the molecule file. See the
+"molecule"_molecule.html command for details. The only settings
+required to be in this file are the coordinates and types of atoms in
+the molecule.
+
Each timestep particles are inserted, they are placed randomly inside
-the insertion volume so as to mimic a stream of poured particles. The
-larger the volume, the more particles that can be inserted at any one
-timestep. Particles are inserted again after enough time has elapsed
-that the previously inserted particles fall out of the insertion
-volume under the influence of gravity. Insertions continue every so
-many timesteps until the desired # of particles has been inserted.
+the insertion volume so as to mimic a stream of poured particles. If
+they are molecules they are also oriented randomly. The larger the
+volume, the more particles that can be inserted at any one timestep.
+Particles are inserted again after enough time has elapsed that the
+previously inserted particles fall out of the insertion volume under
+the influence of gravity. Insertions continue every so many timesteps
+until the desired # of particles has been inserted.
All other keywords are optional with defaults as shown below.
-The {diam} option specifes the diameters of inserted particles. There
-are 3 styles: {one}, {range}, or {poly}. For {one}, all particles
-will have diameter {D}. For {range}, the diameter of each particle
-will be chosen randomly and uniformly between the specified {Dlo} and
-{Dhi} bounds. For {poly}, a series of {Npoly} diameters is specified.
-For each diameter a percentage value from 0.0 to 1.0 is also
-specified. The {Npoly} percentages must sum to 1.0. For the example
-shown above with "diam 2 0.7 0.4 1.5 0.6", all inserted particles will
-have a diameter of 0.7 or 1.5. 40% of the particles will be small;
-60% will be large.
+The {diam} option is only used when inserting atoms and specifes the
+diameters of inserted particles. For molecule insertion, the
+diameters of individual atoms in the molecule can be specified in the
+file read by the "molecule"_molecule.html command. There are 3
+styles: {one}, {range}, or {poly}. For {one}, all particles will have
+diameter {D}. For {range}, the diameter of each particle will be
+chosen randomly and uniformly between the specified {Dlo} and {Dhi}
+bounds. For {poly}, a series of {Npoly} diameters is specified. For
+each diameter a percentage value from 0.0 to 1.0 is also specified.
+The {Npoly} percentages must sum to 1.0. For the example shown above
+with "diam 2 0.7 0.4 1.5 0.6", all inserted particles will have a
+diameter of 0.7 or 1.5. 40% of the particles will be small; 60% will
+be large.
The {dens} and {vel} options enable inserted particles to have a range
of densities or xy velocities. The specific values for a particular
@@ -113,6 +136,8 @@ The {rate} option moves the insertion volume in the z direction (3d)
or y direction (2d). This enables pouring particles from a
successively higher height over time.
+:line
+
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart