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doc/Section_modify.html
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@ -139,11 +139,12 @@ details on this at the bottom of this page.
<A NAME = "mod_1"></A><H4>10.1 Atom styles
</H4>
<P>Classes that define an atom style are derived from the AtomVec class
and managed by the Atom class. The atom style determines what
quantities are associated with an atom. A new atom style can be
created if one of the existing atom styles does not define all
the arrays you need to store and communicate with atoms.
<P>Classes that define an <A HREF = "atom_style.html">atom style</A> are derived from
the AtomVec class and managed by the Atom class. The atom style
determines what attributes are associated with an atom. A new atom
style can be created if one of the existing atom styles does not
define all the attributes you need to store and communicate with
atoms.
</P>
<P>Atom_vec_atomic.cpp is a simple example of an atom style.
</P>
@ -190,6 +191,36 @@ in atom_vec.h. New atom arrays are defined in atom.cpp. Search for
the word "customize" and you will find locations you will need to
modify.
</P>
<P>IMPORTANT NOTE: It is possible to add some attributes, such as a
molecule ID, to atom styles that do not have them via the <A HREF = "fix_property_atom.html">fix
property/atom</A> command. This command also
allows new custom attributes consisting of extra integer or
floating-point values to be added to atoms. See the <A HREF = "fix_property_atom.html">fix
property/atom</A> doc page for examples of cases
where this is useful and details on how to initialize, access, and
output the custom values.
</P>
<P>New <A HREF = "pair_style.html">pair styles</A>, <A HREF = "fix.html">fixes</A>, or
<A HREF = "compute.html">computes</A> can be added to LAMMPS, as discussed below.
The code for these classes can use the per-atom properties defined by
fix property/atom. The Atom class has a find_custom() method that is
useful in this context:
</P>
<P>int index = find_custom(char *name, int &flag);
</P>
<P>The "name" of a custom attribute, as specified in the <A HREF = "fix_property_atom.html">fix
property/atom</A> command, is checked to verify
that it exists and its index is returned. The method also sets flag =
0/1 depending on whether it is an integer or floating-point attribute.
The vector of values associated with the attribute can then be
accessed using the returned index as
</P>
<P>int *ivector = atom->ivector<B>index</B>;
double *dvector = atom->dvector<B>index</B>;
</P>
<P>Ivector or dvector are vectors of length Nlocal = # of owned atoms,
which store the attributes of individual atoms.
</P>
<HR>
<A NAME = "mod_2"></A><H4>10.2 Bond, angle, dihedral, improper potentials