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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7825 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-02-20 23:47:45 +00:00
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9
doc/Section_howto.html
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@ -785,6 +785,15 @@ arbitrary vectors. As indicated, <B>a</B> must be aligned with the x axis,
not a restriction since it is possible to rotate any set of 3 crystal not a restriction since it is possible to rotate any set of 3 crystal
basis vectors so that they meet this restriction. basis vectors so that they meet this restriction.
</P> </P>
<P>For example, assume that the 3 vectors <B>A</B>,<B>B</B>,<B>C</B> are the edge
vectors of a general parallelipied, where there is no directional
requirements <B>A</B>,<B>B</B>,<B>C</B> other than they are not co-linear and that
<B>C</B> dotted into (<B>A</B> x <B>B</B>) be > 0, i.e. the vectors are ordered to
satisfy a right-hand rule. The equivalent LAMMPS <B>a</B>,<B>b</B>,<B>c</B> vectors
can be computed as follows where A = |<B>A</B>| = scalar length of <B>A</B>.
</P>
<CENTER><IMG SRC = "Eqs/transform.jpg">
</CENTER>
<P>There is no requirement that a triclinic box be periodic in any <P>There is no requirement that a triclinic box be periodic in any
dimension, though it typically should be in at least the 2nd dimension dimension, though it typically should be in at least the 2nd dimension
of the tilt (y in xy) if you want to enforce a shift in periodic of the tilt (y in xy) if you want to enforce a shift in periodic

9
doc/Section_howto.txt
View File

@ -776,6 +776,15 @@ arbitrary vectors. As indicated, [a] must be aligned with the x axis,
not a restriction since it is possible to rotate any set of 3 crystal not a restriction since it is possible to rotate any set of 3 crystal
basis vectors so that they meet this restriction. basis vectors so that they meet this restriction.
For example, assume that the 3 vectors [A],[B],[C] are the edge
vectors of a general parallelipied, where there is no directional
requirements [A],[B],[C] other than they are not co-linear and that
[C] dotted into ([A] x [B]) be > 0, i.e. the vectors are ordered to
satisfy a right-hand rule. The equivalent LAMMPS [a],[b],[c] vectors
can be computed as follows where A = |[A]| = scalar length of [A].
:c,image(Eqs/transform.jpg)
There is no requirement that a triclinic box be periodic in any There is no requirement that a triclinic box be periodic in any
dimension, though it typically should be in at least the 2nd dimension dimension, though it typically should be in at least the 2nd dimension
of the tilt (y in xy) if you want to enforce a shift in periodic of the tilt (y in xy) if you want to enforce a shift in periodic