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{% extends 'ase/db/templates/layout.html' %}
{% macro atoms() %}
<div id="appdiv"></div>
<div class="row align-items-center">
<div class="col-6">
<a class="btn btn-primary btn-sm" href="/gui/{{ row.id }}">Open ASE's GUI</a>
</div>
<div class="col-3 px-1">
<div class="btn-group pull-right">
<button type="button" class="btn btn-primary dropdown-toggle btn-sm"
data-bs-toggle="dropdown">
Unit cell <span class="caret"></span>
</button>
<ul class="dropdown-menu">
<li><a onclick="repeatCell(1, 1, 1);">1x1x1</a></li>
<li><a onclick="repeatCell({{ n1 }}, {{ n2 }}, {{ n3 }});">
{{ n1 }}x{{ n2 }}x{{ n3 }}</a></li>
</ul>
</div>
</div>
<div class="col-3">
<div class="btn-group pull-right">
<button type="button" class="btn btn-primary dropdown-toggle btn-sm"
data-bs-toggle="dropdown">
Download <span class="caret"></span>
</button>
<ul class="dropdown-menu">
<li><a href="/atoms/{{ project.name }}/{{ row.id }}/xyz">xyz</a></li>
<li><a href="/atoms/{{ project.name }}/{{ row.id }}/json">json</a></li>
</ul>
</div>
</div>
</div>
{% endmacro %}
{% macro cell() %}
<table class="table table-striped">
<thead>
<tr>
<th>Axis</th>
<th>x</th>
<th>y</th>
<th>z</th>
<th>Periodic</th>
</tr>
</thead>
<tbody>
{% for axis in dct.cell %}
<tr>
<td>{{ loop.index }}</td>
{% for a in axis %} <td>{{ a }}</td>{% endfor %}
<td>{{ row.pbc[loop.index0] }}</td>
</tr>
{% endfor %}
</tbody>
</table>
<table class="table table-striped">
<tbody>
<tr>
<td>Lengths:</td>
{% for L in dct.lengths %}<td>{{ L }}</td>{% endfor %}
</tr>
<tr>
<td>Angles:</td>
{% for a in dct.angles %}<td>{{ a }}</td>{% endfor %}
</tr>
</tbody>
</table>
{% endmacro %}
{% block title %}
Summary
{% endblock %}
{% set n1, n2, n3 = dct.size %}
{% block head %}
<script src="{{ url_for('static', filename='jsmol/JSmol.min.js') }}"></script>
<script>
jmol_isReady = function(applet)
{
Jmol._getElement(applet, "appletdiv").style.border="1px solid lightgray";
Jmol.script(jmolApplet0, "set displaycellparameters false;")
Jmol.script(jmolApplet0,
"load /atoms/{{ project.name }}/{{ row.id }}/cif { {{ n1 }} {{ n2 }} {{ n3 }} };");
}
</script>
<script src="{{ url_for('static', filename='row.js') }}"></script>
{% endblock %}
{% block navbar %}
<li>
<a href="/{{ project.name }}/">Back to search page</a>
</li>
{% endblock %}
{% block content %}
<div class="container-fluid">
<h1>{{ dct.formula|safe }}</h1>
<h4 class="card-title">Structure</h4>
<div class="card">
<div class="col-md-6 p-2">
{{ atoms() }}
<div class="col">{{ cell() }}</div>
</div> <!--END col-md-6-->
</div> <!--END CARD-->
<div class="col-9">
<h4 class="card-title mt-2">Keys and values</h4>
<div class="card">
<table class="table table-striped">
<thead>
<tr>
<th>Key</th>
<th>Description</th>
<th>Value</th>
</tr>
</thead>
<tbody>
{% for key, desc, val in dct.table %}
<tr>
<td> {{ key }} </td>
<td> {{ desc }} </td>
<td> {{ val|safe }} </td>
</tr>
{% endfor %}
</tbody>
</table>
</div> <!--END Col-9-->
</div>
</div>
{% endblock content %}
|
