ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Updated compute hexorder/atom, added compute orientorder/atom

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14252 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-11-16 17:45:59 +00:00
parent 70aba85d31
commit 9dc8102ac4
7 changed files with 19 additions and 15 deletions
Download Patch File Download Diff File Expand all files Collapse all files

10
doc/compute_hexorder_atom.html
View File

@ -21,17 +21,17 @@
<LI>one or more keyword/value pairs may be appended
<PRE>keyword = <I>n</I> or <I>nnn</I> or <I>cutoff</I>
<PRE>keyword = <I>degree</I> or <I>nnn</I> or <I>cutoff</I>
<I>cutoff</I> value = distance cutoff
<I>nnn</I> value = number of nearest neighbors
<I>n</I> value = degree of order parameter
<I>degree</I> value = degree <I>n</I> of order parameter
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all hexorder/atom
compute 1 all hexorder/atom n 4 nnn 4 cutoff 1.2
compute 1 all hexorder/atom degree 4 nnn 4 cutoff 1.2
</PRE>
<P><B>Description:</B>
</P>
@ -62,7 +62,7 @@ neighbors used to calculate <I>qn</I>. The default value is 6.
If the value is NULL, then all neighbors up to the
distance cutoff are used.
</P>
<P>The optional keyword <I>n</I> sets the degree of the order parameter.
<P>The optional keyword <I>degree</I> sets the degree <I>n</I> of the order parameter.
The default value is 6. For a perfect hexagonal lattice with
<I>nnn</I> = 6,
<I>q</I>6 = exp(6 i phi) for all atoms, where the constant 0 < phi < pi/3
@ -114,7 +114,7 @@ options.
</P>
<P><B>Default:</B>
</P>
<P>The option defaults are <I>n</I> = 6, <I>nnn</I> = 6, <I>cutoff</I> = pair style cutoff
<P>The option defaults are <I>cutoff</I> = pair style cutoff, <I>nnn</I> = 6, <I>degree</I> = 6
</P>
<HR>