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477 lines
18 KiB
HTML
477 lines
18 KiB
HTML
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*
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* that code without the copy of the GNU GPL normally required by
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* section 4, provided you include this license notice and a URL
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*
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*
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/*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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/*]]>*///-->
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<script type="text/javascript">
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/*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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</head>
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<body>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">Context</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org6b2061c">1. Context handling</a>
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<ul>
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<li><a href="#org85cb93a">1.1. Data structure</a></li>
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<li><a href="#org6b486ad">1.2. Creation</a></li>
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<li><a href="#org6f92294">1.3. Locking</a></li>
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<li><a href="#orgcd1f188">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
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<li><a href="#orgf4fccb6">1.5. Destroy</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org6b2061c" class="outline-2">
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<h2 id="org6b2061c"><span class="section-number-2">1</span> Context handling</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The context variable is a handle for the state of the library,
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and is stored in a data structure which can't be seen outside of
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the library. To simplify compatibility with other languages, the
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pointer to the internal data structure is converted into a 64-bit
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signed integer, defined in the <code>qmckl_context</code> type.
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A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
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<code>NULL</code> pointer.
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</p>
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<div class="org-src-container">
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<pre class="src src-c" id="org048d723"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
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<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
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</pre>
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</div>
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<p>
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An immutable context would have required to implement a garbage
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collector. To keep the library simple, we have chosen to implement
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the context as a mutable data structure, so it has to be handled
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with care.
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</p>
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<p>
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By convention, in this file <code>context</code> is a <code>qmckl_context</code> variable
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and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
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</p>
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</div>
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<div id="outline-container-org85cb93a" class="outline-3">
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<h3 id="org85cb93a"><span class="section-number-3">1.1</span> Data structure</h3>
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<div class="outline-text-3" id="text-1-1">
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<p>
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A tag is used internally to check if the memory domain pointed
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by a pointer is a valid context. This allows to check that even if
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the pointer associated with a context is non-null, we can still
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verify that it points to the expected data structure.
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</p>
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<p>
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The <code>qmckl_context_check</code> function checks if the domain pointed by
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the pointer is a valid context. It returns the input <code>qmckl_context</code>
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if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
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</p>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span>
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<span style="color: #0000ff;">qmckl_context_check</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) ;
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</pre>
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</div>
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<p>
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The context keeps a <i>date</i> that allows to check which data needs
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to be recomputed. The date is incremented when the context is touched.
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</p>
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<p>
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When a new element is added to the context, the functions
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<a href="#org6b486ad"><code>qmckl_context_create</code></a> <a href="#orgf4fccb6"><code>qmckl_context_destroy</code></a> and <a href="#orgcd1f188"><code>qmckl_context_copy</code></a>
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should be updated in order to make deep copies.
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</p>
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<p>
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When the electron coordinates have changed, the context is touched
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using the following function.
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</p>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
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<span style="color: #0000ff;">qmckl_context_touch</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
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</pre>
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</div>
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<p>
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This has the effect to increment the date of the context.
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</p>
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</div>
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</div>
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<div id="outline-container-org6b486ad" class="outline-3">
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<h3 id="org6b486ad"><span class="section-number-3">1.2</span> Creation</h3>
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<div class="outline-text-3" id="text-1-2">
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<p>
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To create a new context, <code>qmckl_context_create()</code> should be used.
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</p>
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<ul class="org-ul">
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<li>Upon success, it returns a pointer to a new context with the <code>qmckl_context</code> type</li>
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<li>It returns <code>QMCKL_NULL_CONTEXT</code> upon failure to allocate the internal data structure</li>
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<li>A new context always has all its members initialized with a NULL value</li>
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|
</ul>
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|
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|
<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_create</span>();
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</pre>
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</div>
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</div>
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</div>
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|
<div id="outline-container-org6f92294" class="outline-3">
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|
<h3 id="org6f92294"><span class="section-number-3">1.3</span> Locking</h3>
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|
<div class="outline-text-3" id="text-1-3">
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|
<p>
|
|
For thread safety, the context may be locked/unlocked. The lock is
|
|
initialized with the <code>PTHREAD_MUTEX_RECURSIVE</code> attribute, and the
|
|
number of times the thread has locked it is saved in the
|
|
<code>lock_count</code> attribute.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_lock</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
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|
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_unlock</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-orgcd1f188" class="outline-3">
|
|
<h3 id="orgcd1f188"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<p>
|
|
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
|
<code>QMCKL_NULL_CONTEXT</code> upon failure.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-orgf4fccb6" class="outline-3">
|
|
<h3 id="orgf4fccb6"><span class="section-number-3">1.5</span> Destroy</h3>
|
|
<div class="outline-text-3" id="text-1-5">
|
|
<p>
|
|
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
|
It frees the context, and returns the previous context.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_context_destroy</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2022-02-27 Sun 10:19</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
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</body>
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</html>
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