Changeset 4d1aef for doc

Timestamp:

Sep 30, 2016, 3:51:24 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ParseParticles_split_forward_backward_Actions

Children:

0efd21, 2a28cd

Parents:

49e803

git-author:

Frederik Heber <heber@…> (09/27/16 13:17:38)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:24)

Message:

Added single action to step backward and forward through time.

• ForceAnnealingAction and VerletIntegrationAction now don't step any more.
• MolecularDynamicsAction and StructuralOptimizationAction use action to step on to next time step.
• TESTS: moved SetWorldTime regression test into own WorldTime sub folder.
• TESTS: added regression tests.

File:

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

doc/userguide/userguide.xml

@@ -2057 +2057 @@
     the final one containing the optimized structure.</para>
         </section>
+        <section xml:id="dynamics.step-world-time">
+          <title xml:id="dynamics.step-world-time.title">Step forward and backward through world time</title>
+          <para>Some MacroActions are applied for a number of steps and need to
+          increment the current world time, e.g. molecule dynamics or structure
+          optimization. To this end, we may call upon
+          </para>
+          <programlisting>... --step-world-time 1</programlisting>
+          <para>Note that the argument gives the number of steps to step forward
+          and may be any integer. Hence, we may also step backwards.</para>
+        </section>
         <section xml:id="dynamics.set-world-time">
           <title xml:id="dynamics.set-world-time.title">Set the world&apos;s time step</title>