Changeset 2d1280 for doc/userguide

Timestamp:

Nov 4, 2016, 9:37:48 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

f946b2

Parents:

3400bb

git-author:

Frederik Heber <heber@…> (10/01/16 17:56:45)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:48)

Message:

Added BondSetDegreeAction for manipulating bond degrees.

File:

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

doc/userguide/userguide.xml

@@ -939 +939 @@
    found between any pair of these is removed.</para>
         </section>
+        <section xml:id="bond.set-bond-degree">
+          <title xml:id="bond.set-bond-degree.title">Setting the bond degree manually </title>
+          <para>The bond degrees are usually automatically set to fulfill the 
+          valency constraints of each bond partner. However, degrees can also be 
+          set manually for a set of selected atoms. Note that the degree is set
+          to the given value for all bonds in between any pair of atoms within
+          the set.</para>
+          <programlisting>... --set-bond-degree 2</programlisting>
+          <para>Similarly, if more than two atoms are selected, then all bonds
+   found between any pair of these are modified.</para>
+        </section>
         <section xml:id="bond.save-bonds">
           <title xml:id="bond.save-bonds.title">Saving bond information </title>