diff --git a/doc/html/boundary.html b/doc/html/boundary.html
index 75b29e927c3c5a7579cf8b74b872aa5c7d41039b..4166285302c5a5433ea9bfb4e792ca9baded4a05 100644
--- a/doc/html/boundary.html
+++ b/doc/html/boundary.html
@@ -173,7 +173,15 @@ you have set the <a class="reference internal" href="thermo_modify.html"><span c
allow for lost atoms.</p>
<p>For style <em>s</em>, the position of the face is set so as to encompass the
atoms in that dimension (shrink-wrapping), no matter how far they
-move.</p>
+move. Note that when the difference between the current box dimensions
+and the shrink-wrap box dimensions is large, this can lead to lost
+atoms at the beginning of a run when running in parallel. This is due
+to the large change in the (global) box dimensions also causing
+significant changes in the individual sub-domain sizes. If these
+changes are farther than the communication cutoff, atoms will be lost.
+This is best addressed by setting initial box dimensions to match the
+shrink-wrapped dimensions more closely, by using <em>m</em> style boundaries
+(see below).</p>
<p>For style <em>m</em>, shrink-wrapping occurs, but is bounded by the value
specified in the data or restart file or set by the
<a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a> command. For example, if the upper z
diff --git a/doc/html/compute_rdf.html b/doc/html/compute_rdf.html
index ef1d1d8cfc7491e2b640f3f7e9a03f2a98bdaaf4..7565e4888fc7f71841518108895b592d0f04e6e5 100644
--- a/doc/html/compute_rdf.html
+++ b/doc/html/compute_rdf.html
@@ -141,13 +141,13 @@
</div>
<div class="section" id="examples">
<h2>Examples</h2>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">rdf</span> <span class="mi">100</span>
-<span class="n">compute</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">rdf</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">1</span>
-<span class="n">compute</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">rdf</span> <span class="mi">100</span> <span class="o">*</span> <span class="mi">3</span>
-<span class="n">compute</span> <span class="mi">1</span> <span class="n">fluid</span> <span class="n">rdf</span> <span class="mi">500</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mi">2</span> <span class="mi">2</span> <span class="mi">1</span> <span class="mi">2</span> <span class="mi">2</span>
-<span class="n">compute</span> <span class="mi">1</span> <span class="n">fluid</span> <span class="n">rdf</span> <span class="mi">500</span> <span class="mi">1</span><span class="o">*</span><span class="mi">3</span> <span class="mi">2</span> <span class="mi">5</span> <span class="o">*</span><span class="mi">10</span>
-</pre></div>
-</div>
+<pre class="literal-block">
+compute 1 all rdf 100
+compute 1 all rdf 100 1 1
+compute 1 all rdf 100 * 3
+compute 1 fluid rdf 500 1 1 1 2 2 1 2 2
+compute 1 fluid rdf 500 1*3 2 5 *10
+</pre>
</div>
<div class="section" id="description">
<h2>Description</h2>
@@ -184,7 +184,7 @@ listed, then a separate histogram is generated for each
<p>The <em>itypeN</em> and <em>jtypeN</em> settings can be specified in one of two
ways. An explicit numeric value can be used, as in the 4th example
above. Or a wild-card asterisk can be used to specify a range of atom
-types. This takes the form “*” or “<em>n” or “n</em>” or “m*n”. If N = the
+types. This takes the form “*” or “*n” or “n*” or “m*n”. If N = the
number of atom types, then an asterisk with no numeric values means
all types from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
@@ -226,10 +226,10 @@ atoms of type jtypeN.</p>
<p>The simplest way to output the results of the compute rdf calculation
to a file is to use the <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command, for
example:</p>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">myRDF</span> <span class="nb">all</span> <span class="n">rdf</span> <span class="mi">50</span>
-<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myRDF</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">rdf</span> <span class="n">mode</span> <span class="n">vector</span>
-</pre></div>
-</div>
+<pre class="literal-block">
+compute myRDF all rdf 50
+fix 1 all ave/time 100 1 100 c_myRDF[*] file tmp.rdf mode vector
+</pre>
<p><strong>Output info:</strong></p>
<p>This compute calculates a global array with the number of rows =
<em>Nbins</em>, and the number of columns = 1 + 2*Npairs, where Npairs is the
diff --git a/doc/html/fix_adapt.html b/doc/html/fix_adapt.html
index 2f5eece4a1230f64de13704741fc99399ba655af..45eee9b4af74c61aaa06a8e3d48280d73c2e09e9 100644
--- a/doc/html/fix_adapt.html
+++ b/doc/html/fix_adapt.html
@@ -165,12 +165,12 @@
</div>
<div class="section" id="examples">
<h2>Examples</h2>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">soft</span> <span class="n">a</span> <span class="mi">1</span> <span class="mi">1</span> <span class="n">v_prefactor</span>
-<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">soft</span> <span class="n">a</span> <span class="mi">2</span><span class="o">*</span> <span class="mi">3</span> <span class="n">v_prefactor</span>
-<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span> <span class="n">epsilon</span> <span class="o">*</span> <span class="o">*</span> <span class="n">v_scale1</span> <span class="n">coul</span><span class="o">/</span><span class="n">cut</span> <span class="n">scale</span> <span class="mi">3</span> <span class="mi">3</span> <span class="n">v_scale2</span> <span class="n">scale</span> <span class="n">yes</span> <span class="n">reset</span> <span class="n">yes</span>
-<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span> <span class="mi">10</span> <span class="n">atom</span> <span class="n">diameter</span> <span class="n">v_size</span>
-</pre></div>
-</div>
+<pre class="literal-block">
+fix 1 all adapt 1 pair soft a 1 1 v_prefactor
+fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
+fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
+fix 1 all adapt 10 atom diameter v_size
+</pre>
</div>
<div class="section" id="description">
<h2>Description</h2>
@@ -225,8 +225,8 @@ meaning of these parameters:</p>
<table border="1" class="docutils">
<colgroup>
<col width="49%" />
-<col width="35%" />
-<col width="17%" />
+<col width="36%" />
+<col width="15%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><span class="doc">born</span></a></td>
@@ -257,23 +257,27 @@ meaning of these parameters:</p>
<td>epsilon,sigma,delta</td>
<td>type pairs</td>
</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></td>
+<td>epsilon,sigma,scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>
<td>mu</td>
<td>global</td>
</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>
<td>a</td>
<td>type pairs</td>
</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>
<td>d0,r0,alpha</td>
<td>type pairs</td>
</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>
+<tr class="row-even"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>
<td>a</td>
<td>type pairs</td>
</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
+<tr class="row-odd"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
<td>PARAM_FREE_*&#58i,j,...</td>
<td>global</td>
</tr>
@@ -315,7 +319,7 @@ each, as in the 1st example above. I <= J is required. LAMMPS sets
the coefficients for the symmetric J,I interaction to the same values.</p>
<p>A wild-card asterisk can be used in place of or in conjunction with
the I,J arguments to set the coefficients for multiple pairs of atom
-types. This takes the form “*” or “<em>n” or “n</em>” or “m*n”. If N = the
+types. This takes the form “*” or “*n” or “n*” or “m*n”. If N = the
number of atom types, then an asterisk with no numeric values means
all types from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
@@ -341,10 +345,10 @@ details.</p>
<p>For example, these commands would change the prefactor coefficient of
the <a class="reference internal" href="pair_soft.html"><span class="doc">pair_style soft</span></a> potential from 10.0 to 30.0 in a
linear fashion over the course of a simulation:</p>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">prefactor</span> <span class="n">equal</span> <span class="n">ramp</span><span class="p">(</span><span class="mi">10</span><span class="p">,</span><span class="mi">30</span><span class="p">)</span>
-<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">soft</span> <span class="n">a</span> <span class="o">*</span> <span class="o">*</span> <span class="n">v_prefactor</span>
-</pre></div>
-</div>
+<pre class="literal-block">
+variable prefactor equal ramp(10,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor
+</pre>
<hr class="docutils" />
<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
the energy, forces, virial calculated by whatever K-Space solver is
@@ -380,14 +384,12 @@ constant).</p>
<p>For example, these commands would shrink the diameter of all granular
particles in the “center” group from 1.0 to 0.1 in a linear fashion
over the course of a 1000-step simulation:</p>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">size</span> <span class="n">equal</span> <span class="n">ramp</span><span class="p">(</span><span class="mf">1.0</span><span class="p">,</span><span class="mf">0.1</span><span class="p">)</span>
-<span class="n">fix</span> <span class="mi">1</span> <span class="n">center</span> <span class="n">adapt</span> <span class="mi">10</span> <span class="n">atom</span> <span class="n">diameter</span> <span class="n">v_size</span>
-</pre></div>
-</div>
-</div>
+<pre class="literal-block">
+variable size equal ramp(1.0,0.1)
+fix 1 center adapt 10 atom diameter v_size
+</pre>
<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info</h2>
+<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No parameter of this fix can
diff --git a/doc/html/pair_dipole.html b/doc/html/pair_dipole.html
index a8b54371802dd4085f57e0daa64dc00a80fc10d4..6b903c7a92ec2f6b37480ea773194f6168e39247 100644
--- a/doc/html/pair_dipole.html
+++ b/doc/html/pair_dipole.html
@@ -149,12 +149,12 @@
<h1>pair_style lj/long/dipole/long command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">cut</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
-<span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">sf</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">sf</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
-<span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
-<span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="n">flag_lj</span> <span class="n">flag_coul</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
-</pre></div>
-</div>
+<pre class="literal-block">
+pair_style lj/cut/dipole/cut cutoff (cutoff2)
+pair_style lj/sf/dipole/sf cutoff (cutoff2)
+pair_style lj/cut/dipole/long cutoff (cutoff2)
+pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2)
+</pre>
<ul class="simple">
<li>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units)</li>
<li>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units)</li>
@@ -175,26 +175,27 @@
</div>
<div class="section" id="examples">
<h2>Examples</h2>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">cut</span> <span class="mf">10.0</span>
-<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
-<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
-</pre></div>
-</div>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">sf</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">sf</span> <span class="mf">9.0</span>
-<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
-<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
-</pre></div>
-</div>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="mf">10.0</span>
-<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
-<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
-</pre></div>
-</div>
-<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="n">long</span> <span class="n">long</span> <span class="mf">3.5</span> <span class="mf">10.0</span>
-<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
-<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
-</pre></div>
-</div>
+<pre class="literal-block">
+pair_style lj/cut/dipole/cut 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre>
+<pre class="literal-block">
+pair_style lj/sf/dipole/sf 9.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre>
+<pre class="literal-block">
+pair_style lj/cut/dipole/long 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre>
+<pre class="literal-block">
+pair_style lj/long/dipole/long long long 3.5 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre>
</div>
<div class="section" id="description">
<h2>Description</h2>
@@ -242,7 +243,10 @@ C.3 of <a class="reference internal" href="pair_gayberne.html#allen"><span class
<p>If one cutoff is specified in the pair_style command, it is used for
both the LJ and Coulombic (q,p) terms. If two cutoffs are specified,
they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively.</p>
+respectively. This pair style also supports an optional <em>scale</em> keyword
+as part of a pair_coeff statement, where the interactions can be
+scaled according to this factor. This scale factor is also made available
+for use with fix adapt.</p>
<p>Style <em>lj/cut/dipole/long</em> computes long-range point-dipole
interactions as discussed in <a class="reference internal" href="#toukmaji"><span class="std std-ref">(Toukmaji)</span></a>. Dipole-dipole,
dipole-charge, and charge-charge interactions are all supported, along
diff --git a/doc/html/variable.html b/doc/html/variable.html
index f5eb258506fa15f811aa4071ff2d20884ed76f60..2b9cdb1f79a3b3e3aefd9127d100877bf62d146c 100644
--- a/doc/html/variable.html
+++ b/doc/html/variable.html
@@ -965,11 +965,24 @@ if $(is_active(pair,respa)) then "run_style respa 4 3 2 2 improper 1 inner
<p>The <em>is_defined()</em> function allows to query categories like <em>compute</em>,
<em>dump</em>, <em>fix</em>, <em>group</em>, <em>region</em>, and <em>variable</em> whether an entry
with the provided name or id is defined.</p>
-<p>The <em>is_available()</em> function allows to query whether a specific
-optional feature is available, i.e. compiled in. This currently
-works for the following categories: <em>command</em>, <em>compute</em>, <em>fix</em>,
-and <em>pair_style</em>. For all categories except <em>command</em> also appending
-active suffixes is tried before reporting failure.</p>
+<p>The <em>is_available(category,name)</em> function allows to query whether
+a specific optional feature is available, i.e. compiled in.
+This currently works for the following categories: <em>command</em>,
+<em>compute</em>, <em>fix</em>, <em>pair_style</em> and <em>feature</em>. For all categories
+except <em>command</em> and <em>feature</em> also appending active suffixes is
+tried before reporting failure.</p>
+<p>The <em>feature</em> category is used to check the availability of compiled in
+features such as GZIP support, PNG support, JPEG support, FFMPEG support,
+and C++ exceptions for error handling. Corresponding values for name are
+<em>gzip</em>, <em>png</em>, <em>jpeg</em>, <em>ffmpeg</em> and <em>exceptions</em>.</p>
+<p>This enables writing input scripts which only dump using a given format if
+the compiled binary supports it.</p>
+<pre class="literal-block">
+if "$(is_available(feature,png))" then "print 'PNG supported'" else "print 'PNG not supported'"
+</pre>
+<pre class="literal-block">
+if "$(is_available(feature,ffmpeg)" then "dump 3 all movie 25 movie.mp4 type type zoom 1.6 adiam 1.0"
+</pre>
</div>
<hr class="docutils" />
<div class="section" id="atom-values-and-vectors">
diff --git a/doc/src/boundary.txt b/doc/src/boundary.txt
index e832a74d24bc5c020c2760218b07e60a3d840910..91096589a790e1ba95962f334422824aa2f4501b 100644
--- a/doc/src/boundary.txt
+++ b/doc/src/boundary.txt
@@ -54,7 +54,15 @@ allow for lost atoms.
For style {s}, the position of the face is set so as to encompass the
atoms in that dimension (shrink-wrapping), no matter how far they
-move.
+move. Note that when the difference between the current box dimensions
+and the shrink-wrap box dimensions is large, this can lead to lost
+atoms at the beginning of a run when running in parallel. This is due
+to the large change in the (global) box dimensions also causing
+significant changes in the individual sub-domain sizes. If these
+changes are farther than the communication cutoff, atoms will be lost.
+This is best addressed by setting initial box dimensions to match the
+shrink-wrapped dimensions more closely, by using {m} style boundaries
+(see below).
For style {m}, shrink-wrapping occurs, but is bounded by the value
specified in the data or restart file or set by the
diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt
index e13f8777483bffc24cec473eaf96007e57f84a28..712626fd2509a78275b94621f095c908ba12a963 100644
--- a/doc/src/fix_adapt.txt
+++ b/doc/src/fix_adapt.txt
@@ -110,6 +110,7 @@ meaning of these parameters:
"coul/long"_pair_coul.html: scale: type pairs:
"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
+"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
"lubricate"_pair_lubricate.html: mu: global:
"gauss"_pair_gauss.html: a: type pairs:
"morse"_pair_morse.html: d0,r0,alpha: type pairs:
diff --git a/doc/src/pair_dipole.txt b/doc/src/pair_dipole.txt
index be6608d57b9e6a5ea49849e141a79fd957250288..b3eefa63f2aa56b21cc01a396af6d4f2ec9b11ac 100755
--- a/doc/src/pair_dipole.txt
+++ b/doc/src/pair_dipole.txt
@@ -41,6 +41,7 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
pair_style lj/sf/dipole/sf 9.0
pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
pair_style lj/cut/dipole/long 10.0
@@ -103,7 +104,10 @@ C.3 of "(Allen)"_#Allen.
If one cutoff is specified in the pair_style command, it is used for
both the LJ and Coulombic (q,p) terms. If two cutoffs are specified,
they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively.
+respectively. This pair style also supports an optional {scale} keyword
+as part of a pair_coeff statement, where the interactions can be
+scaled according to this factor. This scale factor is also made available
+for use with fix adapt.
Style {lj/cut/dipole/long} computes long-range point-dipole
interactions as discussed in "(Toukmaji)"_#Toukmaji. Dipole-dipole,
diff --git a/doc/src/variable.txt b/doc/src/variable.txt
index 9f40beacb46b86f4e7691e13a7cf72a310c1c152..7940f2b5e9d451ed23a16300879e96ce70a2a332 100644
--- a/doc/src/variable.txt
+++ b/doc/src/variable.txt
@@ -894,11 +894,25 @@ The {is_defined()} function allows to query categories like {compute},
{dump}, {fix}, {group}, {region}, and {variable} whether an entry
with the provided name or id is defined.
-The {is_available()} function allows to query whether a specific
-optional feature is available, i.e. compiled in. This currently
-works for the following categories: {command}, {compute}, {fix},
-and {pair_style}. For all categories except {command} also appending
-active suffixes is tried before reporting failure.
+The {is_available(category,name)} function allows to query whether
+a specific optional feature is available, i.e. compiled in.
+This currently works for the following categories: {command},
+{compute}, {fix}, {pair_style} and {feature}. For all categories
+except {command} and {feature} also appending active suffixes is
+tried before reporting failure.
+
+The {feature} category is used to check the availability of compiled in
+features such as GZIP support, PNG support, JPEG support, FFMPEG support,
+and C++ exceptions for error handling. Corresponding values for name are
+{gzip}, {png}, {jpeg}, {ffmpeg} and {exceptions}.
+
+This enables writing input scripts which only dump using a given format if
+the compiled binary supports it.
+
+if "$(is_available(feature,png))" then "print 'PNG supported'" else "print 'PNG not supported'" :pre
+
+if "$(is_available(feature,ffmpeg)" then "dump 3 all movie 25 movie.mp4 type type zoom 1.6 adiam 1.0" :pre
+
:line
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 2d14ffa0cfa33888e8e27e0ec8c226a8c7134509..bc386d032083d74fccce3575952f1b4e6d21a1b8 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -57,6 +57,7 @@ PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp)
arho1 = arho2 = arho3 = arho3b = t_ave = tsq_ave = NULL;
maxneigh = 0;
+ allocated = 0;
scrfcn = dscrfcn = fcpair = NULL;
nelements = 0;
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index a963e07a40e33693ee66dc8692c2ffe3375138bd..2f2f84570e0b438566618e12dd4397350d011e61 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2006,7 +2006,7 @@ void FixRigid::setup_bodies_static()
MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
- // error check that re-computed momemts of inertia match diagonalized ones
+ // error check that re-computed moments of inertia match diagonalized ones
// do not do test for bodies with params read from infile
double norm;
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 36dfc1bdeaac516475edfdff69bc54c4ca766319..bc2cd04bccb89aa56b5b8466b5cbeeb7ca553da0 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2192,7 +2192,7 @@ void FixRigidSmall::setup_bodies_static()
commflag = ITENSOR;
comm->reverse_comm_fix(this,6);
- // error check that re-computed momemts of inertia match diagonalized ones
+ // error check that re-computed moments of inertia match diagonalized ones
// do not do test for bodies with params read from infile
double norm;
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 4f85c882d4925e77b054f3fbba5074879a46eee0..99776254449a8be4b359015b656e86191772c221 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -383,7 +383,7 @@ void FixColvars::init()
error->all(FLERR,"Cannot use fix colvars without atom IDs");
if (atom->map_style == 0)
- error->all(FLERR,"Fix colvars requires an atom map");
+ error->all(FLERR,"Fix colvars requires an atom map, see atom_modify");
if ((me == 0) && (update->whichflag == 2))
error->warning(FLERR,"Using fix colvars with minimization");
diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h
index b87c4c3ed53408766784031e8c6d4fc3340dd28f..a1dae0d757c0c8a91d1e1da2ba3530c66d871976 100644
--- a/src/USER-COLVARS/fix_colvars.h
+++ b/src/USER-COLVARS/fix_colvars.h
@@ -128,7 +128,7 @@ E: Cannot use fix colvars without atom IDs
Atom IDs are not defined, but fix colvars needs them to identify an atom.
-E: Fix colvars requires an atom map
+E: Fix colvars requires an atom map, see atom_modify
Use the atom_modify command to create an atom map.
diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
index 0a4ddd79085b9d5e77cb43f00bdd495e3cac8959..072a6c99438d9f2d508f799daae7fcccd38a9287 100755
--- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
+++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp
@@ -12,7 +12,8 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
- Contributing author: Mario Orsi (U Southampton), orsimario@gmail.com
+ Contributing authors: Mario Orsi (QMUL), m.orsi@qmul.ac.uk
+ Samuel Genheden (University of Southampton)
------------------------------------------------------------------------- */
#include <math.h>
@@ -34,7 +35,6 @@ using namespace LAMMPS_NS;
PairLJSFDipoleSF::PairLJSFDipoleSF(LAMMPS *lmp) : Pair(lmp)
{
- single_enable = 0;
}
/* ---------------------------------------------------------------------- */
@@ -55,6 +55,7 @@ PairLJSFDipoleSF::~PairLJSFDipoleSF()
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
+ memory->destroy(scale);
}
}
@@ -86,6 +87,7 @@ void PairLJSFDipoleSF::compute(int eflag, int vflag)
double **torque = atom->torque;
int *type = atom->type;
int nlocal = atom->nlocal;
+// The global scaling parameters aren't used anymore
double *special_coul = force->special_coul;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
@@ -234,7 +236,7 @@ void PairLJSFDipoleSF::compute(int eflag, int vflag)
// total force
- fq = factor_coul*qqrd2e;
+ fq = factor_coul*qqrd2e*scale[itype][jtype];
fx = fq*forcecoulx + delx*forcelj;
fy = fq*forcecouly + dely*forcelj;
fz = fq*forcecoulz + delz*forcelj;
@@ -268,7 +270,7 @@ void PairLJSFDipoleSF::compute(int eflag, int vflag)
ecoul += -q[j] * r3inv * pqfac * pidotr;
if (mu[j][3] > 0.0 && qtmp != 0.0)
ecoul += qtmp * r3inv * qpfac * pjdotr;
- ecoul *= factor_coul*qqrd2e;
+ ecoul *= factor_coul*qqrd2e*scale[itype][jtype];
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
@@ -315,6 +317,7 @@ void PairLJSFDipoleSF::allocate()
memory->create(lj2,n+1,n+1,"pair:lj2");
memory->create(lj3,n+1,n+1,"pair:lj3");
memory->create(lj4,n+1,n+1,"pair:lj4");
+ memory->create(scale,n+1,n+1,"pair:scale");
}
/* ----------------------------------------------------------------------
@@ -352,7 +355,7 @@ void PairLJSFDipoleSF::settings(int narg, char **arg)
void PairLJSFDipoleSF::coeff(int narg, char **arg)
{
- if (narg < 4 || narg > 6)
+ if (narg < 4 || narg > 7)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
@@ -363,10 +366,13 @@ void PairLJSFDipoleSF::coeff(int narg, char **arg)
double epsilon_one = force->numeric(FLERR,arg[2]);
double sigma_one = force->numeric(FLERR,arg[3]);
+ double scale_one = 1.0;
+ if (narg >= 5) scale_one = force->numeric(FLERR,arg[4]);
+
double cut_lj_one = cut_lj_global;
double cut_coul_one = cut_coul_global;
- if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[4]);
- if (narg == 6) cut_coul_one = force->numeric(FLERR,arg[5]);
+ if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
+ if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
@@ -376,6 +382,7 @@ void PairLJSFDipoleSF::coeff(int narg, char **arg)
cut_lj[i][j] = cut_lj_one;
cut_coul[i][j] = cut_coul_one;
setflag[i][j] = 1;
+ scale[i][j] = scale_one;
count++;
}
}
@@ -424,6 +431,7 @@ double PairLJSFDipoleSF::init_one(int i, int j)
lj2[j][i] = lj2[i][j];
lj3[j][i] = lj3[i][j];
lj4[j][i] = lj4[i][j];
+ scale[j][i] = scale[i][j];
return cut;
}
@@ -445,6 +453,7 @@ void PairLJSFDipoleSF::write_restart(FILE *fp)
fwrite(&sigma[i][j],sizeof(double),1,fp);
fwrite(&cut_lj[i][j],sizeof(double),1,fp);
fwrite(&cut_coul[i][j],sizeof(double),1,fp);
+ fwrite(&scale[i][j],sizeof(double),1,fp);
}
}
}
@@ -471,11 +480,13 @@ void PairLJSFDipoleSF::read_restart(FILE *fp)
fread(&sigma[i][j],sizeof(double),1,fp);
fread(&cut_lj[i][j],sizeof(double),1,fp);
fread(&cut_coul[i][j],sizeof(double),1,fp);
+ fread(&scale[i][j],sizeof(double),1,fp);
}
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
}
}
}
@@ -506,3 +517,105 @@ void PairLJSFDipoleSF::read_restart_settings(FILE *fp)
MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
+
+// PairLJSFDipoleSF: calculation of force is missing (to be implemented)
+double PairLJSFDipoleSF::single(int i, int j, int itype, int jtype, double rsq,
+ double factor_coul, double factor_lj,
+ double &fforce)
+{
+ double r2inv,r6inv;
+ double pdotp,pidotr,pjdotr,pre1,delx,dely,delz;
+ double rinv, r3inv,r5inv, rcutlj2inv, rcutcoul2inv,rcutlj6inv;
+ double qtmp,xtmp,ytmp,ztmp,bfac,pqfac,qpfac, ecoul, evdwl;
+
+ double **x = atom->x;
+ double *q = atom->q;
+ double **mu = atom->mu;
+
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+
+ r2inv = 1.0/rsq;
+ rinv = sqrt(r2inv);
+ fforce = 0.0;
+
+ if (rsq < cut_coulsq[itype][jtype]) {
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ // if (qtmp != 0.0 && q[j] != 0.0) {
+ // pre1 = qtmp*q[j]*rinv*(r2inv-1.0/cut_coulsq[itype][jtype]);
+ // forcecoulx += pre1*delx;
+ // forcecouly += pre1*dely;
+ // forcecoulz += pre1*delz;
+ // }
+ if (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
+ r3inv = r2inv*rinv;
+ r5inv = r3inv*r2inv;
+ rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
+ pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
+ pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
+ pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
+ bfac = 1.0 - 4.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv) +
+ 3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
+ }
+ if (mu[i][3] > 0.0 && q[j] != 0.0) {
+ r3inv = r2inv*rinv;
+ r5inv = r3inv*r2inv;
+ pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
+ rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
+ pqfac = 1.0 - 3.0*rsq*rcutcoul2inv +
+ 2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
+ }
+ if (mu[j][3] > 0.0 && qtmp != 0.0) {
+ r3inv = r2inv*rinv;
+ r5inv = r3inv*r2inv;
+ pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
+ rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
+ qpfac = 1.0 - 3.0*rsq*rcutcoul2inv +
+ 2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
+ }
+ }
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ rcutlj2inv = 1.0 / cut_ljsq[itype][jtype];
+ rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
+ }
+
+ double eng = 0.0;
+ if (rsq < cut_coulsq[itype][jtype]) {
+ ecoul = (1.0-sqrt(rsq)/sqrt(cut_coulsq[itype][jtype]));
+ ecoul *= ecoul;
+ ecoul *= qtmp * q[j] * rinv;
+ if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
+ ecoul += bfac * (r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr);
+ if (mu[i][3] > 0.0 && q[j] != 0.0)
+ ecoul += -q[j] * r3inv * pqfac * pidotr;
+ if (mu[j][3] > 0.0 && qtmp != 0.0)
+ ecoul += qtmp * r3inv * qpfac * pjdotr;
+ ecoul *= factor_coul*force->qqrd2e*scale[itype][jtype];
+ eng += ecoul;
+ }
+ if (rsq < cut_ljsq[itype][jtype]) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype])+
+ rcutlj6inv*(6*lj3[itype][jtype]*rcutlj6inv-3*lj4[itype][jtype])*
+ rsq*rcutlj2inv+
+ rcutlj6inv*(-7*lj3[itype][jtype]*rcutlj6inv+4*lj4[itype][jtype]);
+ eng += evdwl*factor_lj;
+ }
+
+ return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJSFDipoleSF::extract(const char *str, int &dim)
+{
+ dim = 2;
+ if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+ if (strcmp(str,"sigma") == 0) return (void *) sigma;
+ if (strcmp(str,"scale") == 0) return (void *) scale;
+ return NULL;
+}
diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h
index 1a6c57b2b15aa1b9aa508eaaca5c8ae0b4bc20fd..76cc058e698e8a06bc2ad5df51682621af35bd1a 100755
--- a/src/USER-MISC/pair_lj_sf_dipole_sf.h
+++ b/src/USER-MISC/pair_lj_sf_dipole_sf.h
@@ -37,6 +37,8 @@ class PairLJSFDipoleSF : public Pair {
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
+ virtual double single(int, int, int, int, double, double, double, double &);
+ void *extract(const char *, int &);
protected:
double cut_lj_global,cut_coul_global;
@@ -44,6 +46,7 @@ class PairLJSFDipoleSF : public Pair {
double **cut_coul,**cut_coulsq;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4;
+ double **scale;
void allocate();
};
diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp
index d67573617982d50f7cb9ab4f00cf66a3ea3507cc..1470bc3eef75ebd511700e55040e4f94028a74fd 100644
--- a/src/USER-PHONON/fix_phonon.cpp
+++ b/src/USER-PHONON/fix_phonon.cpp
@@ -190,7 +190,7 @@ FixPhonon::FixPhonon(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
sprintf(str,"Can not open output file %s",logfile);
error->one(FLERR,str);
}
- for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
+ fprintf(flog,"############################################################\n");
fprintf(flog,"# group name of the atoms under study : %s\n", group->names[igroup]);
fprintf(flog,"# total number of atoms in the group : %d\n", ngroup);
fprintf(flog,"# dimension of the system : %d D\n", sysdim);
@@ -200,7 +200,7 @@ FixPhonon::FixPhonon(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
fprintf(flog,"# frequency of the measurement : %d\n", nevery);
fprintf(flog,"# output result after this many measurement: %d\n", nfreq);
fprintf(flog,"# number of processors used by this run : %d\n", nprocs);
- for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
+ fprintf(flog,"############################################################\n");
fprintf(flog,"# mapping information between lattice indices and atom id\n");
fprintf(flog,"# nx ny nz nucell\n");
fprintf(flog,"%d %d %d %d\n", nx, ny, nz, nucell);
@@ -214,7 +214,7 @@ FixPhonon::FixPhonon(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
ix = (idx/(nucell*nz*ny))%nx;
fprintf(flog,"%d %d %d %d " TAGINT_FORMAT "\n", ix, iy, iz, iu, itag);
}
- for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
+ fprintf(flog,"############################################################\n");
fflush(flog);
}
surf2tag.clear();
@@ -734,16 +734,16 @@ void FixPhonon::postprocess( )
fclose(fp_bin);
// write log file, here however, it is the dynamical matrix that is written
- for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
- fprintf(flog, "# Current time step : " BIGINT_FORMAT "\n", update->ntimestep);
- fprintf(flog, "# Total number of measurements : %d\n", neval);
- fprintf(flog, "# Average temperature of the measurement : %lg\n", TempAve);
- fprintf(flog, "# Boltzmann constant under current units : %lg\n", boltz);
- fprintf(flog, "# basis vector A1 = [%lg %lg %lg]\n", basevec[0], basevec[1], basevec[2]);
- fprintf(flog, "# basis vector A2 = [%lg %lg %lg]\n", basevec[3], basevec[4], basevec[5]);
- fprintf(flog, "# basis vector A3 = [%lg %lg %lg]\n", basevec[6], basevec[7], basevec[8]);
- for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
- fprintf(flog, "# qx\t qy \t qz \t\t Phi(q)\n");
+ fprintf(flog,"############################################################\n");
+ fprintf(flog,"# Current time step : " BIGINT_FORMAT "\n", update->ntimestep);
+ fprintf(flog,"# Total number of measurements : %d\n", neval);
+ fprintf(flog,"# Average temperature of the measurement : %lg\n", TempAve);
+ fprintf(flog,"# Boltzmann constant under current units : %lg\n", boltz);
+ fprintf(flog,"# basis vector A1 = [%lg %lg %lg]\n", basevec[0], basevec[1], basevec[2]);
+ fprintf(flog,"# basis vector A2 = [%lg %lg %lg]\n", basevec[3], basevec[4], basevec[5]);
+ fprintf(flog,"# basis vector A3 = [%lg %lg %lg]\n", basevec[6], basevec[7], basevec[8]);
+ fprintf(flog,"############################################################\n");
+ fprintf(flog,"# qx\t qy \t qz \t\t Phi(q)\n");
EnforceASR();
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 5239a27ecc6b2f4e29601a309c683443db98b237..bf58cdd34722da7710f11116449c7590eba3cd7c 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -127,6 +127,9 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
if (occupation && ( surface!=VOROSURF_NONE || maxedge>0 ) )
error->all(FLERR,"Illegal compute voronoi/atom command (occupation and (surface or edges))");
+ if (occupation && (atom->map_style == 0))
+ error->all(FLERR,"Compute voronoi/atom occupation requires an atom map, see atom_modify");
+
nmax = rmax = 0;
edge = rfield = sendvector = NULL;
voro = NULL;
diff --git a/src/info.cpp b/src/info.cpp
index 175ea7c94f280c0861b308dd6517dbf21173ba46..30c696393fe227d09bf9a29a1932e26bf3b335d0 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -925,6 +925,18 @@ bool Info::is_available(const char *category, const char *name)
delete[] name_w_suffix;
}
}
+ } else if (strcmp(category,"feature") == 0) {
+ if (strcmp(name,"gzip") == 0) {
+ return has_gzip_support();
+ } else if (strcmp(name,"png") == 0) {
+ return has_png_support();
+ } else if (strcmp(name,"jpeg") == 0) {
+ return has_jpeg_support();
+ } else if (strcmp(name,"ffmpeg") == 0) {
+ return has_ffmpeg_support();
+ } else if (strcmp(name,"exceptions") == 0) {
+ return has_exceptions();
+ }
} else error->all(FLERR,"Unknown category for info is_available()");
return match ? true : false;
@@ -1027,3 +1039,43 @@ static void print_columns(FILE* fp, vector<string> & styles)
}
}
}
+
+bool Info::has_gzip_support() const {
+#ifdef LAMMPS_GZIP
+ return true;
+#else
+ return false;
+#endif
+}
+
+bool Info::has_png_support() const {
+#ifdef LAMMPS_PNG
+ return true;
+#else
+ return false;
+#endif
+}
+
+bool Info::has_jpeg_support() const {
+#ifdef LAMMPS_JPEG
+ return true;
+#else
+ return false;
+#endif
+}
+
+bool Info::has_ffmpeg_support() const {
+#ifdef LAMMPS_FFMPEG
+ return true;
+#else
+ return false;
+#endif
+}
+
+bool Info::has_exceptions() const {
+#ifdef LAMMPS_EXCEPTIONS
+ return true;
+#else
+ return false;
+#endif
+}
diff --git a/src/info.h b/src/info.h
index f4549badf7cc39a0b67bb70e1bf1eb66a59a8140..8e7a96d15a2ded6359b33c121cf370a42c471330 100644
--- a/src/info.h
+++ b/src/info.h
@@ -33,6 +33,12 @@ class Info : protected Pointers {
bool is_defined(const char *, const char *);
bool is_available(const char *, const char *);
+ bool has_gzip_support() const;
+ bool has_png_support() const;
+ bool has_jpeg_support() const;
+ bool has_ffmpeg_support() const;
+ bool has_exceptions() const;
+
private:
void available_styles(FILE * out, int flags);