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. has already been assigned.
</P> </P>
<P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is <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 deleted, all other atoms in the same molecule (with the same molecule
molecule ID) will also be deleted. This is a way to insure that ID) will also be deleted. This is not done for atoms with molecule ID
entire molecules are deleted instead of only a subset of atoms in the = 0, since it is assumed to flag isolated atoms that are not part of
molecule which will typically lead to errors because of bond, angle, molecules. This is a way to insure that entire molecules are deleted
or dihedral interactions stored by remaining atoms which reference instead of only a subset of atoms in the molecule which will typically
deleted atoms. lead to errors because of bond, angle, or dihedral interactions stored
by remaining atoms which reference deleted atoms.
</P> </P>
<P>IMPORTANT NOTE: The molecule deletion operation in invoked after all <P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
individual atoms have been deleted using the rules described above for 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. has already been assigned.
It the {mol} keyword is set to {yes}, then for every atom that is 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 deleted, all other atoms in the same molecule (with the same molecule
molecule ID) will also be deleted. This is a way to insure that ID) will also be deleted. This is not done for atoms with molecule ID
entire molecules are deleted instead of only a subset of atoms in the = 0, since it is assumed to flag isolated atoms that are not part of
molecule which will typically lead to errors because of bond, angle, molecules. This is a way to insure that entire molecules are deleted
or dihedral interactions stored by remaining atoms which reference instead of only a subset of atoms in the molecule which will typically
deleted atoms. 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 IMPORTANT NOTE: The molecule deletion operation in invoked after all
individual atoms have been deleted using the rules described above for 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>
<P>The <I>include</I> style with its arg <I>molecule</I> adds atoms to a group that <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 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 ID = 0 is ignored in this operation, since it is assumed to flag
atoms that are not part of molecules. An example of where this isolated atoms that are not part of molecules. An example of where
operation is useful is if the <I>region</I> style has been used previously this operation is useful is if the <I>region</I> style has been used
to add atoms to a group that are within a geometric region. If previously to add atoms to a group that are within a geometric region.
molecules straddle the region boundary, then atoms outside the region If molecules straddle the region boundary, then atoms outside the
that are part of molecules with atoms inside the region will not be in region that are part of molecules with atoms inside the region will
the group. Using the group command a 2nd time with <I>include molecule</I> not be in the group. Using the group command a 2nd time with <I>include
will add those atoms that are outside the region to the group. molecule</I> will add those atoms that are outside the region to the
group.
</P> </P>
<P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively <P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively
expensive in a parallel sense. This is because it requires 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 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 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 ID = 0 is ignored in this operation, since it is assumed to flag
atoms that are not part of molecules. An example of where this isolated atoms that are not part of molecules. An example of where
operation is useful is if the {region} style has been used previously this operation is useful is if the {region} style has been used
to add atoms to a group that are within a geometric region. If previously to add atoms to a group that are within a geometric region.
molecules straddle the region boundary, then atoms outside the region If molecules straddle the region boundary, then atoms outside the
that are part of molecules with atoms inside the region will not be in region that are part of molecules with atoms inside the region will
the group. Using the group command a 2nd time with {include molecule} not be in the group. Using the group command a 2nd time with {include
will add those atoms that are outside the region to the group. molecule} will add those atoms that are outside the region to the
group.
IMPORTANT NOTE: The {include molecule} operation is relatively IMPORTANT NOTE: The {include molecule} operation is relatively
expensive in a parallel sense. This is because it requires expensive in a parallel sense. This is because it requires