deploy: f9c1762

diffmaps.html

@@ -35,7 +35,7 @@ <h1 class="title">Module <code>meteor.diffmaps</code></h1>
 <h2 class="section-title" id="header-functions">Functions</h2>
 <dl>
 <dt id="meteor.diffmaps.compute_difference_map"><code class="name flex">
-<span>def <span class="ident">compute_difference_map</span></span>(<span>derivative: Map, native: Map) ‑> <a title="meteor.rsmap.Map" href="rsmap.html#meteor.rsmap.Map">Map</a></span>
+<span>def <span class="ident">compute_difference_map</span></span>(<span>derivative: Map, native: Map, *, check_isomorphous: bool = True) ‑> <a title="meteor.rsmap.Map" href="rsmap.html#meteor.rsmap.Map">Map</a></span>
 </code></dt>
 <dd>
 <div class="desc"><p>Computes amplitude and phase differences between native and derivative structure factor sets.</p>
@@ -50,6 +50,8 @@ <h2 id="parameters">Parameters</h2>
 <dd>the derivative amplitudes, phases, uncertainties</dd>
 <dt><strong><code>native</code></strong> :&ensp;<code>Map</code></dt>
 <dd>the native amplitudes, phases, uncertainties</dd>
+<dt><strong><code>check_isomorphous</code></strong> :&ensp;<code>bool</code></dt>
+<dd>perform a check to ensure the two datasets are isomorphous; recommended. Default: True.</dd>
 </dl>
 <h2 id="returns">Returns</h2>
 <dl>
@@ -58,7 +60,7 @@ <h2 id="returns">Returns</h2>
 </dl></div>
 </dd>
 <dt id="meteor.diffmaps.compute_kweighted_difference_map"><code class="name flex">
-<span>def <span class="ident">compute_kweighted_difference_map</span></span>(<span>derivative: Map, native: Map, *, k_parameter: float) ‑> <a title="meteor.rsmap.Map" href="rsmap.html#meteor.rsmap.Map">Map</a></span>
+<span>def <span class="ident">compute_kweighted_difference_map</span></span>(<span>derivative: Map, native: Map, *, k_parameter: float, check_isomorphous: bool = True) ‑> <a title="meteor.rsmap.Map" href="rsmap.html#meteor.rsmap.Map">Map</a></span>
 </code></dt>
 <dd>
 <div class="desc"><p>Compute k-weighted derivative - native structure factor map.</p>
@@ -71,6 +73,8 @@ <h2 id="parameters">Parameters</h2>
 <dd>the derivative amplitudes, phases, uncertainties</dd>
 <dt><strong><code>native</code></strong> :&ensp;<code>Map</code></dt>
 <dd>the native amplitudes, phases, uncertainties</dd>
+<dt><strong><code>check_isomorphous</code></strong> :&ensp;<code>bool</code></dt>
+<dd>perform a check to ensure the two datasets are isomorphous; recommended. Default: True.</dd>
 </dl>
 <h2 id="returns">Returns</h2>
 <dl>
@@ -109,7 +113,7 @@ <h2 id="returns">Returns</h2>
 0.77, 0.78, 0.79, 0.8 , 0.81, 0.82, 0.83, 0.84, 0.85, 0.86, 0.87,
 0.88, 0.89, 0.9 , 0.91, 0.92, 0.93, 0.94, 0.95, 0.96, 0.97, 0.98,
 0.99, 1.
-])) ‑> reciprocalspaceship.dataset.DataSet</span>
+]), check_isomorphous: bool = True) ‑> reciprocalspaceship.dataset.DataSet</span>
 </code></dt>
 <dd>
 <div class="desc"><p>Compute k-weighted differences between native and derivative amplitudes and phases.</p>
@@ -124,6 +128,8 @@ <h2 id="parameters">Parameters</h2>
 <dd>the native amplitudes, phases, uncertainties</dd>
 <dt><strong><code>k_parameter_values_to_scan</code></strong> :&ensp;<code>np.ndarray | Sequence[float]</code></dt>
 <dd>The values to scan to optimize the k-weighting parameter, by default is 0.00, 0.01 &hellip; 1.00</dd>
+<dt><strong><code>check_isomorphous</code></strong> :&ensp;<code>bool</code></dt>
+<dd>perform a check to ensure the two datasets are isomorphous; recommended. Default: True.</dd>
 </dl>
 <h2 id="returns">Returns</h2>
 <dl>
@@ -133,12 +139,6 @@ <h2 id="returns">Returns</h2>
 <dd>optimized k-weighting parameter</dd>
 </dl></div>
 </dd>
-<dt id="meteor.diffmaps.set_common_crystallographic_metadata"><code class="name flex">
-<span>def <span class="ident">set_common_crystallographic_metadata</span></span>(<span>map1: Map, map2: Map, *, output: Map) ‑> None</span>
-</code></dt>
-<dd>
-<div class="desc"></div>
-</dd>
 </dl>
 </section>
 <section>
@@ -160,7 +160,6 @@ <h2 id="returns">Returns</h2>
 <li><code><a title="meteor.diffmaps.compute_kweighted_difference_map" href="#meteor.diffmaps.compute_kweighted_difference_map">compute_kweighted_difference_map</a></code></li>
 <li><code><a title="meteor.diffmaps.compute_kweights" href="#meteor.diffmaps.compute_kweights">compute_kweights</a></code></li>
 <li><code><a title="meteor.diffmaps.max_negentropy_kweighted_difference_map" href="#meteor.diffmaps.max_negentropy_kweighted_difference_map">max_negentropy_kweighted_difference_map</a></code></li>
-<li><code><a title="meteor.diffmaps.set_common_crystallographic_metadata" href="#meteor.diffmaps.set_common_crystallographic_metadata">set_common_crystallographic_metadata</a></code></li>
 </ul>
 </li>
 </ul>

index.html

@@ -5,8 +5,7 @@
 <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1">
 <meta name="generator" content="pdoc3 0.11.1">
 <title>meteor API documentation</title>
-<meta name="description" content="METEOR
-…">
+<meta name="description" content="☄️ METEOR …">
 <link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/10up-sanitize.css/13.0.0/sanitize.min.css" integrity="sha512-y1dtMcuvtTMJc1yPgEqF0ZjQbhnc/bFhyvIyVNb9Zk5mIGtqVaAB1Ttl28su8AvFMOY0EwRbAe+HCLqj6W7/KA==" crossorigin>
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 <link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/highlight.js/11.9.0/styles/default.min.css" crossorigin>
@@ -26,13 +25,12 @@
 <h1 class="title">Package <code>meteor</code></h1>
 </header>
 <section id="section-intro">
-<h1 id="meteor">METEOR</h1>
-<hr>
+<h1 id="meteor">☄️ METEOR</h1>
 <p><strong>Map Enhancement Tools for Ephemeral Occupancy Refinement</strong></p>
-<p><a href="https://github.com/your_username/your_repo/actions/workflows/tests.yml"><img alt="Pytest" src="https://github.com/alisiafadini/meteor/actions/workflows/tests.yml/badge.svg"></a>
-<a href="https://github.com/your_username/your_repo/actions/workflows/mypy.yml"><img alt="Mypy" src="https://github.com/alisiafadini/meteor/actions/workflows/mypy.yml/badge.svg"></a>
-<a href="https://github.com/your_username/your_repo/actions/workflows/lint.yml"><img alt="Ruff" src="https://github.com/alisiafadini/meteor/actions/workflows/lint.yml/badge.svg"></a>
-<a href="https://codecov.io/gh/alisiafadini/meteor"><img alt="codecov" src="https://codecov.io/gh/alisiafadini/meteor/graph/badge.svg?token=NCYMP06MNS"></a>
+<p><a href="https://github.com/rs-station/meteor/actions/workflows/tests.yml"><img alt="Pytest" src="https://github.com/rs-station/meteor/actions/workflows/tests.yml/badge.svg"></a>
+<a href="https://github.com/rs-station/meteor/actions/workflows/mypy.yml"><img alt="Mypy" src="https://github.com/rs-station/meteor/actions/workflows/mypy.yml/badge.svg"></a>
+<a href="https://github.com/rs-station/meteor/actions/workflows/lint.yml"><img alt="Ruff" src="https://github.com/rs-station/meteor/actions/workflows/lint.yml/badge.svg"></a>
+<a href="https://codecov.io/github/rs-station/meteor"><img alt="codecov" src="https://codecov.io/github/rs-station/meteor/graph/badge.svg?token=pn9lOy3fMp"></a>
 <img alt="GitHub Tag" src="https://img.shields.io/github/v/tag/rs-station/meteor"></p>
 <p><code><a title="meteor" href="#meteor">meteor</a></code> is a tool for computing crystallographic difference maps. </p>
 <p><code><a title="meteor" href="#meteor">meteor</a></code> specializes the robust identification of weak signals arising from minor but scientifically interesting populations, such as bound ligands or changes that occur in time-resolved experiments. That said, if you need an difference map, <code><a title="meteor" href="#meteor">meteor</a></code> can do it!</p>
@@ -163,7 +161,7 @@ <h2 class="section-title" id="header-submodules">Sub-modules</h2>
 <nav id="sidebar">
 <div class="toc">
 <ul>
-<li><a href="#meteor">METEOR</a><ul>
+<li><a href="#meteor">☄️ METEOR</a><ul>
 <li><a href="#quickstart">quickstart</a></li>
 <li><a href="#the-science-behind-meteor">the science behind meteor</a><ul>
 <li><a href="#philosophy-better-science-through-automation">philosophy: better science through automation</a></li>