git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2282 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-12-04 16:15:03 +00:00
parent 5a79c0b4ba
commit f3b3c34f04
4 changed files with 30 additions and 8 deletions

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@ -15,7 +15,7 @@
</P>
<PRE>delete_atoms style args
</PRE>
<UL><LI>style = <I>group</I> or <I>region</I> or <I>overlap</I>
<UL><LI>style = <I>group</I> or <I>region</I> or <I>overlap</I> or <I>porosity</I>
<PRE> <I>group</I> args = group-ID
<I>region</I> args = region-ID
@ -23,7 +23,10 @@
cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
group1-ID = one atom in pair must be in this group
group2-ID = other atom in pair must be in this group
<I>porosity</I> args = region-ID fraction seed
region-ID = region within which to perform deletions
fraction = delete this fraction of atoms
seed = random number seed (positive integer)
</PRE>
</UL>
@ -32,7 +35,8 @@
<PRE>delete_atoms group edge
delete_atoms region sphere
delete_atoms overlap 0.3 all all
delete_atoms overlap 0.5 solvent colloid
delete_atoms overlap 0.5 solvent colloid
delete_atoms porosity cube 0.1
</PRE>
<P><B>Description:</B>
</P>
@ -61,6 +65,13 @@ have occurred that no atom pairs within the cutoff will remain
minimum number of atoms will be deleted, or that the same atoms will
be deleted when running on different numbers of processors.
</P>
<P>For style <I>porosity</I> a specified <I>fraction</I> of atoms are deleted
within the specified region. For example, if fraction is 0.1, then
10% of the atoms will be deleted. The atoms to delete are chosen
randomly. There is no guarantee that the exact fraction of atoms will
be deleted, or that the same atoms will be deleted when running on
different numbers of processors.
</P>
<P>After atoms are deleted, if the system is not molecular (no bonds),
then atom IDs are re-assigned so that they run from 1 to the number of
atoms in the system. This is not done for molecular systems, since it

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@ -12,14 +12,17 @@ delete_atoms command :h3
delete_atoms style args :pre
style = {group} or {region} or {overlap} :ulb,l
style = {group} or {region} or {overlap} or {porosity} :ulb,l
{group} args = group-ID
{region} args = region-ID
{overlap} args = cutoff group1-ID group2-ID
cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
group1-ID = one atom in pair must be in this group
group2-ID = other atom in pair must be in this group
:pre
{porosity} args = region-ID fraction seed
region-ID = region within which to perform deletions
fraction = delete this fraction of atoms
seed = random number seed (positive integer) :pre
:ule
[Examples:]
@ -27,7 +30,8 @@ style = {group} or {region} or {overlap} :ulb,l
delete_atoms group edge
delete_atoms region sphere
delete_atoms overlap 0.3 all all
delete_atoms overlap 0.5 solvent colloid :pre
delete_atoms overlap 0.5 solvent colloid
delete_atoms porosity cube 0.1 :pre
[Description:]
@ -56,6 +60,13 @@ have occurred that no atom pairs within the cutoff will remain
minimum number of atoms will be deleted, or that the same atoms will
be deleted when running on different numbers of processors.
For style {porosity} a specified {fraction} of atoms are deleted
within the specified region. For example, if fraction is 0.1, then
10% of the atoms will be deleted. The atoms to delete are chosen
randomly. There is no guarantee that the exact fraction of atoms will
be deleted, or that the same atoms will be deleted when running on
different numbers of processors.
After atoms are deleted, if the system is not molecular (no bonds),
then atom IDs are re-assigned so that they run from 1 to the number of
atoms in the system. This is not done for molecular systems, since it

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@ -23,7 +23,7 @@
<LI>damp = damping parameter (time units)
<LI>seed = random # seed to use for white noise (positive integer)
<LI>seed = random number seed to use for white noise (positive integer)
<LI>zero or more keyword/value pairs may be appended

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@ -16,7 +16,7 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l
langevin = style name of this fix command :l
Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
damp = damping parameter (time units) :l
seed = random # seed to use for white noise (positive integer) :l
seed = random number seed to use for white noise (positive integer) :l
zero or more keyword/value pairs may be appended :l
keyword = {scale}