Changeset addb51 for doc/userguide/userguide.xml

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

d9e1d1

Parents:

0ad4781

git-author:

Frederik Heber <frederik.heber@…> (09/27/20 06:10:14)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

Add action to clear fragmentation state.

File:

• doc/userguide/userguide.xml (modified) (1 diff)

doc/userguide/userguide.xml

@@ -2055 +2055 @@
           .</note>
         </section>
+        <section xml:id="fragmentation.clear-fragment-state">
+          <title xml:id="fragmentation.clear-fragment-state.title"> Clear fragmentation state</title>
+          <para>MoleCuilder keeps an internal state about the fragmentation 
+          process in order to make calculations more efficient.</para>
+          <para>This state contains for example the current bond order used
+          at a "site", namely an atom. When the same molecule is fragmented
+          again, then certain results can be reused or simply improved upon.</para>
+          <para>However, if the molecule has changed, e.g., because the element
+          of an atom was modified which changes saturation and invalidates this
+          caching of results, then this state needs to be reset manually.</para>
+          <para>This is done by calling the action by</para>
+          <programlisting>
+  ... --clear-fragment-state \
+   </programlisting>
+          <note>This action is at the moment irreversible, i.e. it cannot be
+          undone.</note>
+        </section>
         <section xml:id="fragmentation.analyse-fragment-results">
           <title xml:id="fragmentation.analyse-fragment-results.title"> Analyse fragment results</title>