Changeset 3f6aac for doc

Timestamp:

Jul 3, 2017, 3:06:31 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, EmpiricalPotential_contain_HomologyGraph_documentation, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

8f2f4e

Parents:

9a4772

git-author:

Frederik Heber <frederik.heber@…> (05/12/17 20:09:49)

git-committer:

Frederik Heber <frederik.heber@…> (07/03/17 15:06:31)

Message:

Added (Un)selectAtomByName.

• Descriptor for AtomByName was already present.
• TESTS: also added regression test.

File:

• doc/userguide/userguide.xml (modified) (2 diffs)

doc/userguide/userguide.xml

@@ -498 +498 @@
               </listitem>
               <listitem>
-                <para>By Element (all hydrogen atoms, all sulphur atoms,
-                ...)</para>
+                <para>By Element (all hydrogen atoms, all sulphur atoms, ...)</para>
                 <programlisting>
                 ... --select-atom-by-element 1
@@ -505 +504 @@
                 <programlisting>
                 ... --unselect-atom-by-element 1
+                </programlisting>
+              </listitem>
+              <listitem>
+                <para>By name (atom with molecule internal name "H1", e.g. 
+                this will select all "H1" atoms in every present water molecule)</para>
+                <programlisting>
+                ... --select-atom-by-name "H1"
+                </programlisting>
+                <programlisting>
+                ... --unselect-atom-by-name "H1"
                 </programlisting>
               </listitem>