forked from lijiext/lammps
more doc formatting issues triggering errors/warnings in sphinx
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@ -131,26 +131,20 @@
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">lb</span><span class="o">/</span><span class="n">rigid</span><span class="o">/</span><span class="n">pc</span><span class="o">/</span><span class="n">sphere</span> <span class="n">bodystyle</span> <span class="n">args</span> <span class="n">keyword</span> <span class="n">values</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul>
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<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p>
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</li>
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<li><p class="first">lb/rigid/pc/sphere = style name of this fix command</p>
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</li>
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<li><p class="first">bodystyle = <em>single</em> or <em>molecule</em> or <em>group</em></p>
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</li>
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<li><dl class="first docutils">
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<dt><em>single</em> args = none</dt>
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<dd><p class="first"><em>molecule</em> args = none
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<em>group</em> args = N groupID1 groupID2 ...</p>
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<blockquote class="last">
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<div><p>N = # of groups</p>
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</div></blockquote>
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</dd>
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</dl>
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<p>zero or more keyword/value pairs may be appended</p>
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</li>
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<li><p class="first">keyword = <em>force</em> or <em>torque</em> or <em>innerNodes</em></p>
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</li>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
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<li>lb/rigid/pc/sphere = style name of this fix command</li>
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<li>bodystyle = <em>single</em> or <em>molecule</em> or <em>group</em></li>
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</ul>
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<pre class="literal-block">
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<em>single</em> args = none
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<em>molecule</em> args = none
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<em>group</em> args = N groupID1 groupID2 ...
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N = # of groups
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</pre>
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<ul class="simple">
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<li>zero or more keyword/value pairs may be appended</li>
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<li>keyword = <em>force</em> or <em>torque</em> or <em>innerNodes</em></li>
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</ul>
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<pre class="literal-block">
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<em>force</em> values = M xflag yflag zflag
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@ -176,7 +170,7 @@
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created to be used in place of that fix, to integrate the equations of
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motion of spherical rigid bodies when a lattice-Boltzmann fluid is
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present with a user-specified value of the force-coupling constant.
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The fix uses the integration algorithm described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span class="std std-ref">Mackay et al.</span></a> to update the positions, velocities, and orientations of
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The fix uses the integration algorithm described in <a class="reference internal" href="#mackay"><span class="std std-ref">Mackay et al.</span></a> to update the positions, velocities, and orientations of
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a set of spherical rigid bodies experiencing velocity dependent
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hydrodynamic forces. The spherical bodies are assumed to rotate as
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solid, uniform density spheres, with moments of inertia calculated
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@ -158,7 +158,7 @@ but those in intermediate replicas do. During the initial stage of
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NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
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on the atoms of each intermediate replica I is altered, as described
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in the <a class="reference internal" href="neb.html#henkelman1"><span class="std std-ref">(Henkelman1)</span></a> paper, to become:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">Fi</span> <span class="o">=</span> <span class="o">-</span><span class="n">Grad</span><span class="p">(</span><span class="n">V</span><span class="p">)</span> <span class="o">+</span> <span class="p">(</span><span class="n">Grad</span><span class="p">(</span><span class="n">V</span><span class="p">)</span> <span class="n">dot</span> <span class="n">That</span><span class="p">)</span> <span class="n">That</span> <span class="o">+</span> <span class="n">Kspring</span> <span class="p">(</span><span class="o">|</span><span class="n">Ri</span><span class="o">+</span><span class="n">i</span> <span class="o">-</span> <span class="n">Ri</span><span class="o">|</span> <span class="o">-</span> <span class="o">|</span><span class="n">Ri</span> <span class="o">-</span> <span class="n">Ri</span><span class="o">-</span><span class="mi">1</span><span class="o">|</span><span class="p">)</span> <span class="n">That</span>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">Fi</span> <span class="o">=</span> <span class="o">-</span><span class="n">Grad</span><span class="p">(</span><span class="n">V</span><span class="p">)</span> <span class="o">+</span> <span class="p">(</span><span class="n">Grad</span><span class="p">(</span><span class="n">V</span><span class="p">)</span> <span class="n">dot</span> <span class="n">That</span><span class="p">)</span> <span class="n">That</span> <span class="o">+</span> <span class="n">Kspring</span> <span class="p">(</span><span class="o">|</span> <span class="n">Ri</span><span class="o">+</span><span class="n">i</span> <span class="o">-</span> <span class="n">Ri</span> <span class="o">|</span> <span class="o">-</span> <span class="o">|</span> <span class="n">Ri</span> <span class="o">-</span> <span class="n">Ri</span><span class="o">-</span><span class="mi">1</span> <span class="o">|</span><span class="p">)</span> <span class="n">That</span>
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</pre></div>
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</div>
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<p>Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
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@ -210,7 +210,7 @@ for more info on packages.</p>
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<p><a class="reference internal" href="neb.html"><span class="doc">neb</span></a></p>
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<p><strong>Default:</strong> none</p>
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<p id="henkelman"><strong>(Henkelman1)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
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<p id="id1"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
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<p id="id3"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
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9901-9904 (2000).</p>
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</div>
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</div>
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@ -206,7 +206,6 @@ called. Reneighboring is required.</p>
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</div>
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<div class="section" id="default">
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<h2>Default</h2>
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<hr class="docutils" />
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</div>
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</div>
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@ -343,9 +343,8 @@ writes into the partial energies file. (default value = 0)</p>
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<p>nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
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regarding the bonded interactions. (default value = 5.0)</p>
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<p>hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
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bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen</p>
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<blockquote>
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<div>bonds)</div></blockquote>
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bond interactions.(default value = 7.5. Value of 0.0 turns off
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hydrogen bonds)</p>
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<p>bond_graph_cutoff: is the threshold used in determining what is a
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physical bond, what is not. Bonds and angles reported in the
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trajectory file rely on this cutoff. (default value = 0.3)</p>
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@ -18,7 +18,7 @@ bodystyle = {single} or {molecule} or {group} :l
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{single} args = none
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{molecule} args = none
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{group} args = N groupID1 groupID2 ...
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N = # of groups
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N = # of groups :pre
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zero or more keyword/value pairs may be appended :l
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keyword = {force} or {torque} or {innerNodes} :l
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{force} values = M xflag yflag zflag
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@ -37,7 +37,7 @@ NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
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on the atoms of each intermediate replica I is altered, as described
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in the "(Henkelman1)"_#Henkelman1 paper, to become:
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Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (|Ri+i - Ri| - |Ri - Ri-1|) That :pre
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Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (| Ri+i - Ri | - | Ri - Ri-1 |) That :pre
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Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
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coordinates of its neighbor replicas. That (t with a hat over it) is
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@ -98,5 +98,3 @@ lj/long/coul/long"_pair_lj_long.html,
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[Default:]
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:line
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@ -44,7 +44,6 @@ molecule CO2 co2.txt boff 3 aoff 2
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molecule 1 mymol.txt offset 6 9 18 23 14
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molecule objects file.1 scale 1.5 file.1 scale 2.0 file.2 scale 1.3 :pre
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:pre
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[Description:]
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@ -237,8 +237,8 @@ nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
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regarding the bonded interactions. (default value = 5.0)
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hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
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bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen
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bonds)
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bond interactions.(default value = 7.5. Value of 0.0 turns off
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hydrogen bonds)
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bond_graph_cutoff: is the threshold used in determining what is a
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physical bond, what is not. Bonds and angles reported in the
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@ -23,8 +23,6 @@ read_restart restart.*
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read_restart restart.*.mpiio
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read_restart poly.*.% remap :pre
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:pre
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[Description:]
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Read in a previously saved system configuration from a restart file.
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