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723 lines
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HTML
723 lines
32 KiB
HTML
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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">Point</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="#org5082d8b">1. Context</a>
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<ul>
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<li><a href="#org97966a7">1.1. Data structure</a></li>
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<li><a href="#orgf2be607">1.2. Access functions</a>
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<ul>
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<li><a href="#org54e9c85">1.2.1. Number of points</a></li>
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<li><a href="#orgdf92420">1.2.2. Point coordinates</a></li>
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</ul>
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</li>
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<li><a href="#org85bf084">1.3. Initialization functions</a></li>
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<li><a href="#org4861ac8">1.4. Test</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-org5082d8b" class="outline-2">
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<h2 id="org5082d8b"><span class="section-number-2">1</span> Context</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The following data stored in the context:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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<thead>
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<tr>
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<th scope="col" class="org-left">Variable</th>
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<th scope="col" class="org-left">Type</th>
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<th scope="col" class="org-left">Description</th>
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</tr>
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</thead>
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<tbody>
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<tr>
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<td class="org-left"><code>num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">Total number of points</td>
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</tr>
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<tr>
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<td class="org-left"><code>date</code></td>
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<td class="org-left"><code>uint64_t</code></td>
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<td class="org-left">Last modification date of the coordinates</td>
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</tr>
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<tr>
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<td class="org-left"><code>coord</code></td>
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<td class="org-left"><code>qmckl_matrix</code></td>
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<td class="org-left"><code>num</code> × 3 matrix</td>
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</tr>
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</tbody>
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</table>
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<p>
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We consider that the matrix is stored 'transposed' and 'normal'
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corresponds to the 3 × <code>num</code> matrix.
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</p>
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</div>
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<div id="outline-container-org97966a7" class="outline-3">
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<h3 id="org97966a7"><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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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
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<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">date</span>;
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<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">coord</span>;
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} <span style="color: #228b22;">qmckl_point_struct</span>;
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</pre>
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</div>
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<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_point</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_point</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
memset(&(ctx->point), 0, <span style="color: #a020f0;">sizeof</span>(qmckl_point_struct));
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf2be607" class="outline-3">
|
|
<h3 id="orgf2be607"><span class="section-number-3">1.2</span> Access functions</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
|
successfully retrieved. They return <code>QMCKL_INVALID_CONTEXT</code> when
|
|
the context is not a valid context. If the function returns
|
|
successfully, the variable pointed by the pointer given in argument
|
|
contains the requested data. Otherwise, this variable is untouched.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org54e9c85" class="outline-4">
|
|
<h4 id="org54e9c85"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
|
<div class="outline-text-4" id="text-1-2-1">
|
|
<p>
|
|
Returns the number of points stored in the context.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_get_point_num</span>(context, num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #a020f0;">end function</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgdf92420" class="outline-4">
|
|
<h4 id="orgdf92420"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
|
<div class="outline-text-4" id="text-1-2-2">
|
|
<p>
|
|
Returns the point coordinates as sequences of (x,y,z).
|
|
The pointer is assumed to point on a memory block of size
|
|
<code>size_max</code> ≥ <code>3 * point_num</code>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_get_point</span>(context, transp, coord, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> coord(*)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org85bf084" class="outline-3">
|
|
<h3 id="org85bf084"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
When the data is set in the context, if the arrays are large
|
|
enough, we overwrite the data contained in them.
|
|
</p>
|
|
|
|
<p>
|
|
To set the data relative to the points in the context, one of the
|
|
following functions need to be called. Here, <code>num</code> is the number of
|
|
points to set.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_point</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
Copy a sequence of <code>num</code> points \((x,y,z)\) into the 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_set_point</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>)
|
|
{
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (num <= 0) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_ARG_3,
|
|
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
|
<span style="color: #8b2252;">"Number of points should be >0."</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (size_max < 3*num) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_ARG_4,
|
|
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
|
<span style="color: #8b2252;">"Array too small"</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (transp != <span style="color: #8b2252;">'N'</span> && transp != <span style="color: #8b2252;">'T'</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
|
<span style="color: #8b2252;">"transp should be 'N' or 'T'"</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (coord == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_ARG_3,
|
|
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
|
<span style="color: #8b2252;">"coord is a NULL pointer"</span>);
|
|
}
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #a020f0;">if</span> (num != ctx->point.num) {
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->point.coord.data != <span style="color: #008b8b;">NULL</span>) {
|
|
rc = qmckl_matrix_free(context, &(ctx->point.coord));
|
|
assert (rc == QMCKL_SUCCESS);
|
|
}
|
|
|
|
ctx->point.coord = qmckl_matrix_alloc(context, num, 3);
|
|
<span style="color: #a020f0;">if</span> (ctx->point.coord.data == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_set_point"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
};
|
|
|
|
ctx->point.num = num;
|
|
|
|
<span style="color: #a020f0;">if</span> (transp == <span style="color: #8b2252;">'T'</span>) {
|
|
<span style="color: #228b22;">double</span> *<span style="color: #a0522d;">a</span> = ctx->point.coord.data;
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;"> #pragma</span> omp <span style="color: #a020f0;">for</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*num ; ++i) {
|
|
a[i] = coord[i];
|
|
}
|
|
} <span style="color: #a020f0;">else</span> {
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
<span style="color: #483d8b;"> #pragma</span> omp <span style="color: #a020f0;">for</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<num ; ++i) {
|
|
qmckl_mat(ctx->point.coord, i, 0) = coord[3*i ];
|
|
qmckl_mat(ctx->point.coord, i, 1) = coord[3*i+1];
|
|
qmckl_mat(ctx->point.coord, i, 2) = coord[3*i+2];
|
|
}
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Increment the date of the context</span> */
|
|
rc = qmckl_context_touch(context);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_set_point(context, </span><span style="color: #a020f0;">&</span>
|
|
transp, num, coord, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> num</span>
|
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org4861ac8" class="outline-3">
|
|
<h3 id="org4861ac8"><span class="section-number-3">1.4</span> Test</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span> = chbrclf_elec_num;
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span> = &(chbrclf_elec_coord[0][0][0]);
|
|
|
|
/* <span style="color: #b22222;">---</span> */
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">coord2</span>[point_num*3];
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">coord3</span>[point_num*3];
|
|
|
|
|
|
rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord2, (point_num*3));
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
rc = qmckl_set_point (context, <span style="color: #8b2252;">'N'</span>, point_num, coord, (point_num*3));
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
|
|
rc = qmckl_get_point_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(n == point_num);
|
|
|
|
rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord2, (point_num*3));
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*point_num ; ++i) {
|
|
assert( coord[i] == coord2[i] );
|
|
}
|
|
|
|
rc = qmckl_get_point (context, <span style="color: #8b2252;">'T'</span>, coord2, (point_num*3));
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<point_num ; ++i) {
|
|
assert( coord[3*i+0] == coord2[i] );
|
|
assert( coord[3*i+1] == coord2[i+point_num] );
|
|
assert( coord[3*i+2] == coord2[i+point_num*2] );
|
|
}
|
|
|
|
rc = qmckl_set_point (context, <span style="color: #8b2252;">'T'</span>, point_num, coord2, (point_num*3));
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3, (point_num*3));
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*point_num ; ++i) {
|
|
assert( coord[i] == coord3[i] );
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-02-23 Fri 23:19</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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