36
36
<P>The displacement of an atom is from its original position at the time
37
the compute command was issued. To store the original coordinates,
38
the compute creates its own fix of style "store/state", as if this
39
command had been issued:
41
<PRE>fix compute-ID_store_state group-ID store/state xu yu zu
43
<P>See the <A HREF = "fix_store_state.html">fix store/state</A> command for details.
44
Note that the ID of the new fix is the compute-ID + underscore +
45
"store/state", and the group for the new fix is the same as the
48
<P>The value of the displacement will be 0.0 for atoms not in the
49
specified compute group.
51
<P>IMPORTANT NOTE: Fix store/state stores the initial coordinates in
52
"unwrapped" form, by using the image flags associated with each atom.
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See the <A HREF = "dump.html">dump custom</A> command for a discussion of
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"unwrapped" coordinates. See the Atoms section of the
55
<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
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how they are set for each atom. You can reset the image flags
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(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
37
the compute command was issued. The value of the displacement will be
38
0.0 for atoms not in the specified compute group.
40
<P>IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
41
using the image flags associated with each atom. See the <A HREF = "dump.html">dump
42
custom</A> command for a discussion of "unwrapped" coordinates.
43
See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
44
discussion of image flags and how they are set for each atom. You can
45
reset the image flags (e.g. to 0) before invoking this compute by
46
using the <A HREF = "set.html">set image</A> command.
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48
<P>IMPORTANT NOTE: If an atom is part of a rigid body (see the <A HREF = "fix_rigid.html">fix
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49
rigid</A> command), it's periodic image flags are altered,