git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12159 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-06-27 23:44:32 +00:00
parent f939beaf31
commit c8bbcb34de
4 changed files with 32 additions and 28 deletions

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@ -90,12 +90,13 @@ number of atoms in the system. This is not done for molecular systems
has already been assigned.
</P>
<P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is
deleted, all other atoms in the same molecule (i.e. with the same
molecule ID) will also be deleted. This is a way to insure that
entire molecules are deleted instead of only a subset of atoms in the
molecule which will typically lead to errors because of bond, angle,
or dihedral interactions stored by remaining atoms which reference
deleted atoms.
deleted, all other atoms in the same molecule (with the same molecule
ID) will also be deleted. This is not done for atoms with molecule ID
= 0, since it is assumed to flag isolated atoms that are not part of
molecules. This is a way to insure that entire molecules are deleted
instead of only a subset of atoms in the molecule which will typically
lead to errors because of bond, angle, or dihedral interactions stored
by remaining atoms which reference deleted atoms.
</P>
<P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
individual atoms have been deleted using the rules described above for

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@ -82,12 +82,13 @@ number of atoms in the system. This is not done for molecular systems
has already been assigned.
It the {mol} keyword is set to {yes}, then for every atom that is
deleted, all other atoms in the same molecule (i.e. with the same
molecule ID) will also be deleted. This is a way to insure that
entire molecules are deleted instead of only a subset of atoms in the
molecule which will typically lead to errors because of bond, angle,
or dihedral interactions stored by remaining atoms which reference
deleted atoms.
deleted, all other atoms in the same molecule (with the same molecule
ID) will also be deleted. This is not done for atoms with molecule ID
= 0, since it is assumed to flag isolated atoms that are not part of
molecules. This is a way to insure that entire molecules are deleted
instead of only a subset of atoms in the molecule which will typically
lead to errors because of bond, angle, or dihedral interactions stored
by remaining atoms which reference deleted atoms.
IMPORTANT NOTE: The molecule deletion operation in invoked after all
individual atoms have been deleted using the rules described above for

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@ -176,14 +176,15 @@ variables are current when they are evaluated between runs.
</P>
<P>The <I>include</I> style with its arg <I>molecule</I> adds atoms to a group that
have the same molecule ID as atoms already in the group. The molecule
ID = 0 is ignored in this operation, since it assumed to represent
atoms that are not part of molecules. An example of where this
operation is useful is if the <I>region</I> style has been used previously
to add atoms to a group that are within a geometric region. If
molecules straddle the region boundary, then atoms outside the region
that are part of molecules with atoms inside the region will not be in
the group. Using the group command a 2nd time with <I>include molecule</I>
will add those atoms that are outside the region to the group.
ID = 0 is ignored in this operation, since it is assumed to flag
isolated atoms that are not part of molecules. An example of where
this operation is useful is if the <I>region</I> style has been used
previously to add atoms to a group that are within a geometric region.
If molecules straddle the region boundary, then atoms outside the
region that are part of molecules with atoms inside the region will
not be in the group. Using the group command a 2nd time with <I>include
molecule</I> will add those atoms that are outside the region to the
group.
</P>
<P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively
expensive in a parallel sense. This is because it requires

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@ -172,14 +172,15 @@ variables are current when they are evaluated between runs.
The {include} style with its arg {molecule} adds atoms to a group that
have the same molecule ID as atoms already in the group. The molecule
ID = 0 is ignored in this operation, since it assumed to represent
atoms that are not part of molecules. An example of where this
operation is useful is if the {region} style has been used previously
to add atoms to a group that are within a geometric region. If
molecules straddle the region boundary, then atoms outside the region
that are part of molecules with atoms inside the region will not be in
the group. Using the group command a 2nd time with {include molecule}
will add those atoms that are outside the region to the group.
ID = 0 is ignored in this operation, since it is assumed to flag
isolated atoms that are not part of molecules. An example of where
this operation is useful is if the {region} style has been used
previously to add atoms to a group that are within a geometric region.
If molecules straddle the region boundary, then atoms outside the
region that are part of molecules with atoms inside the region will
not be in the group. Using the group command a 2nd time with {include
molecule} will add those atoms that are outside the region to the
group.
IMPORTANT NOTE: The {include molecule} operation is relatively
expensive in a parallel sense. This is because it requires