Changeset 26062f for doc/userguide

Timestamp:

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

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

cbbb6a

Parents:

b56827

git-author:

Frederik Heber <frederik.heber@…> (04/22/19 23:01:18)

git-committer:

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

Message:

StoreSaturatedFragmentAction may now export to FragmentQueue as well.

• DOCU: Added explanation about adding to FragmentQueue.

File:

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

doc/userguide/userguide.xml

@@ -2083 +2083 @@
           where all dangling bonds (by atoms that are connected in the bond
           graph but have not been selected as well) are saturated with
-          additional hydrogen atoms. The output formats are set to just xyz.
-          </para>
+          additional hydrogen atoms.</para>
+          <para>This can work two ways: Either the saturated fragment is 
+          written to file. If not "output-types" is given, then the fragment
+          will instead be written to the FragmentQueue. In other words, its
+          energy is calculated when <link linkend="fragmentation.fragment-automation">fragment automation</link> is used.</para>
           <programlisting>
   ... --store-saturated-fragment \
       --DoSaturate 1 \
       --output-types xyz
+          </programlisting>
+          <para>Alternatively, use the following to store in fragment job 
+          queue.</para>
+          <programlisting>
+  ... --store-saturated-fragment \
+      --DoSaturate 1 \
+      --grid-level 6
+      --max_meshwidth 0.3
        </programlisting>
         </section>