git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -15,7 +15,7 @@
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</P>
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</P>
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<PRE>delete_atoms style args
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<PRE>delete_atoms style args
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</PRE>
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</PRE>
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<UL><LI>style = <I>group</I> or <I>region</I> or <I>overlap</I>
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<UL><LI>style = <I>group</I> or <I>region</I> or <I>overlap</I> or <I>porosity</I>
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<PRE> <I>group</I> args = group-ID
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<PRE> <I>group</I> args = group-ID
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<I>region</I> args = region-ID
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<I>region</I> args = region-ID
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@ -23,7 +23,10 @@
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cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
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cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
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group1-ID = one atom in pair must be in this group
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group1-ID = one atom in pair must be in this group
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group2-ID = other atom in pair must be in this group
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group2-ID = other atom in pair must be in this group
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<I>porosity</I> args = region-ID fraction seed
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region-ID = region within which to perform deletions
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fraction = delete this fraction of atoms
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seed = random number seed (positive integer)
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</PRE>
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</PRE>
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</UL>
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</UL>
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@ -32,7 +35,8 @@
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<PRE>delete_atoms group edge
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<PRE>delete_atoms group edge
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delete_atoms region sphere
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delete_atoms region sphere
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delete_atoms overlap 0.3 all all
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delete_atoms overlap 0.3 all all
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delete_atoms overlap 0.5 solvent colloid
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delete_atoms overlap 0.5 solvent colloid
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delete_atoms porosity cube 0.1
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</PRE>
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</PRE>
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<P><B>Description:</B>
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<P><B>Description:</B>
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</P>
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</P>
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@ -61,6 +65,13 @@ have occurred that no atom pairs within the cutoff will remain
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minimum number of atoms will be deleted, or that the same atoms will
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minimum number of atoms will be deleted, or that the same atoms will
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be deleted when running on different numbers of processors.
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be deleted when running on different numbers of processors.
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</P>
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</P>
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<P>For style <I>porosity</I> a specified <I>fraction</I> of atoms are deleted
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within the specified region. For example, if fraction is 0.1, then
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10% of the atoms will be deleted. The atoms to delete are chosen
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randomly. There is no guarantee that the exact fraction of atoms will
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be deleted, or that the same atoms will be deleted when running on
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different numbers of processors.
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</P>
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<P>After atoms are deleted, if the system is not molecular (no bonds),
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<P>After atoms are deleted, if the system is not molecular (no bonds),
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then atom IDs are re-assigned so that they run from 1 to the number of
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then atom IDs are re-assigned so that they run from 1 to the number of
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atoms in the system. This is not done for molecular systems, since it
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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
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delete_atoms style args :pre
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delete_atoms style args :pre
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style = {group} or {region} or {overlap} :ulb,l
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style = {group} or {region} or {overlap} or {porosity} :ulb,l
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{group} args = group-ID
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{group} args = group-ID
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{region} args = region-ID
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{region} args = region-ID
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{overlap} args = cutoff group1-ID group2-ID
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{overlap} args = cutoff group1-ID group2-ID
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cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
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cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
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group1-ID = one atom in pair must be in this group
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group1-ID = one atom in pair must be in this group
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group2-ID = other atom in pair must be in this group
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group2-ID = other atom in pair must be in this group
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:pre
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{porosity} args = region-ID fraction seed
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region-ID = region within which to perform deletions
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fraction = delete this fraction of atoms
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seed = random number seed (positive integer) :pre
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:ule
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:ule
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[Examples:]
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[Examples:]
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@ -27,7 +30,8 @@ style = {group} or {region} or {overlap} :ulb,l
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delete_atoms group edge
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delete_atoms group edge
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delete_atoms region sphere
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delete_atoms region sphere
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delete_atoms overlap 0.3 all all
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delete_atoms overlap 0.3 all all
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delete_atoms overlap 0.5 solvent colloid :pre
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delete_atoms overlap 0.5 solvent colloid
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delete_atoms porosity cube 0.1 :pre
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[Description:]
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[Description:]
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@ -56,6 +60,13 @@ have occurred that no atom pairs within the cutoff will remain
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minimum number of atoms will be deleted, or that the same atoms will
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minimum number of atoms will be deleted, or that the same atoms will
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be deleted when running on different numbers of processors.
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be deleted when running on different numbers of processors.
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For style {porosity} a specified {fraction} of atoms are deleted
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within the specified region. For example, if fraction is 0.1, then
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10% of the atoms will be deleted. The atoms to delete are chosen
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randomly. There is no guarantee that the exact fraction of atoms will
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be deleted, or that the same atoms will be deleted when running on
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different numbers of processors.
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After atoms are deleted, if the system is not molecular (no bonds),
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After atoms are deleted, if the system is not molecular (no bonds),
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then atom IDs are re-assigned so that they run from 1 to the number of
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then atom IDs are re-assigned so that they run from 1 to the number of
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atoms in the system. This is not done for molecular systems, since it
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atoms in the system. This is not done for molecular systems, since it
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@ -23,7 +23,7 @@
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<LI>damp = damping parameter (time units)
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<LI>damp = damping parameter (time units)
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<LI>seed = random # seed to use for white noise (positive integer)
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<LI>seed = random number seed to use for white noise (positive integer)
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<LI>zero or more keyword/value pairs may be appended
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<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
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langevin = style name of this fix command :l
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langevin = style name of this fix command :l
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Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
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Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
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damp = damping parameter (time units) :l
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damp = damping parameter (time units) :l
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seed = random # seed to use for white noise (positive integer) :l
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seed = random number seed to use for white noise (positive integer) :l
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zero or more keyword/value pairs may be appended :l
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zero or more keyword/value pairs may be appended :l
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keyword = {scale}
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keyword = {scale}
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