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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14436 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2016-01-12 22:25:33 +00:00
parent 9dcf6ee717
commit 843814f7a3
4 changed files with 11 additions and 19 deletions
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2
doc/compute_saed.html
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@ -169,7 +169,7 @@ fix saed/vtk 1 1 1 c_2 file Ni_000.saed
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Define a computation that calculates electron diffraction intensity as
described in <a class="reference internal" href="compute_xrd.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes
described in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes
defined by the entire simulation domain (or manually) using simulated
radiation of wavelength lambda.</p>
<p>The electron diffraction intensity I at each reciprocal lattice point

2
doc/compute_xrd.html
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@ -167,7 +167,7 @@ fix 2 all ave/histo/weight 1 1 1 10 100 250 c_2[1] c_2[2] mode vector file Deg2T
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Define a computation that calculates x-ray diffraction intensity as described
in <a class="reference internal" href="#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes defined
in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes defined
by the entire simulation domain (or manually) using a simulated radiation
of wavelength lambda.</p>
<p>The x-ray diffraction intensity, I, at each reciprocal lattice point, k,

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doc/set.html
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@ -131,20 +131,11 @@
<div class="highlight-python"><div class="highlight"><pre>set style ID keyword values ...
</pre></div>
</div>
<ul>
<li><p class="first">style = <em>atom</em> or <em>type</em> or <em>mol</em> or <em>group</em> or <em>region</em></p>
</li>
<li><p class="first">ID = atom ID range or type range or mol ID range or group ID or region ID</p>
</li>
<li><p class="first">one or more keyword/value pairs may be appended</p>
</li>
<li><dl class="first docutils">
<dt>keyword = <em>type</em> or <em>type/fraction</em> or <em>mol</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>charge</em> or <em>dipole</em> or <em>dipole/random</em> or <em>quat</em> or <em>quat/random</em> or <em>diameter</em> or <em>shape</em> or <em>length</em> or <em>tri</em> or <em>theta</em> or <em>theta/random</em> or <em>angmom</em> or <em>omega</em> or <em>mass</em> or <em>density</em> or <em>volume</em> or <em>image</em> or</dt>
<dd><p class="first last"><em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
<em>meso_e</em> or <em>meso_cv</em> or <em>meso_rho</em> or <em>smd_contact_radius</em> or <em>smd_mass_density</em> or <em>i_name</em> or <em>d_name</em></p>
</dd>
</dl>
</li>
<ul class="simple">
<li>style = <em>atom</em> or <em>type</em> or <em>mol</em> or <em>group</em> or <em>region</em></li>
<li>ID = atom ID range or type range or mol ID range or group ID or region ID</li>
<li>one or more keyword/value pairs may be appended</li>
<li>keyword = <em>type</em> or <em>type/fraction</em> or <em>mol</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>charge</em> or <em>dipole</em> or <em>dipole/random</em> or <em>quat</em> or <em>quat/random</em> or <em>diameter</em> or <em>shape</em> or <em>length</em> or <em>tri</em> or <em>theta</em> or <em>theta/random</em> or <em>angmom</em> or <em>omega</em> or <em>mass</em> or <em>density</em> or <em>volume</em> or <em>image</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>meso_e</em> or <em>meso_cv</em> or <em>meso_rho</em> or <em>smd_contact_radius</em> or <em>smd_mass_density</em> or <em>i_name</em> or <em>d_name</em></li>
</ul>
<pre class="literal-block">
<em>type</em> value = atom type

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doc/set.txt
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@ -18,9 +18,10 @@ one or more keyword/value pairs may be appended :l
keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
{charge} or {dipole} or {dipole/random} or {quat} or \
{quat/random} or {diameter} or {shape} or \
{length} or {tri} or {theta} or {theta/random} or {angmom} or {omega} or \
{mass} or {density} or {volume} or {image} or
{bond} or {angle} or {dihedral} or {improper} or
{length} or {tri} or {theta} or {theta/random} or \
{angmom} or {omega} or \
{mass} or {density} or {volume} or {image} or \
{bond} or {angle} or {dihedral} or {improper} or \
{meso_e} or {meso_cv} or {meso_rho} or \
{smd_contact_radius} or {smd_mass_density} or \
{i_name} or {d_name} :l