Changeset 1745b7 for src/Actions

Timestamp:

Sep 10, 2016, 4:01:20 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fixes, 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, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, 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, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

d32f60

Parents:

2312fc6

git-author:

Frederik Heber <heber@…> (05/10/16 09:13:37)

git-committer:

Frederik Heber <heber@…> (09/10/16 16:01:20)

Message:

AddBondAction also sets a desired bond degree.

Location:

src/Actions/BondAction

Files:

• BondAddAction.cpp (modified) (1 diff)
• BondAddAction.def (modified) (1 diff)

src/Actions/BondAction/BondAddAction.cpp

@@ -91 +91 @@
         "BondAddAction::performCall() - at least one of the ids "
         +toString(iter->first)+" or "+toString(iter->second)+" is not present.");
-    firstatom->addBond(WorldTime::getTime(), secondatom);
+    bond::ptr newbond = firstatom->addBond(WorldTime::getTime(), secondatom);
+    newbond->setDegree(params.degree.get());
     ASSERT( firstatom->IsBondedTo(WorldTime::getTime(), secondatom),
       "BondAddAction::performCall() - adding bond in between "

src/Actions/BondAction/BondAddAction.def

@@ -13 +13 @@
 typedef std::vector<std::pair<atomId_t,atomId_t> > bondPairIds_t;
 
+#include "Parameters/Validators/RangeValidator.hpp"
+
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
 //#define paramtypes (const element *)(BoxVector) TODO: use a validator
-#undef paramtypes
-#undef paramtokens
-#undef paramdescriptions
-#undef paramreferences
-#undef paramdefaults
-#undef paramvalids
+#define paramtypes (int)
+#define paramtokens ("bond-degree")
+#define paramdescriptions ("bond degree of each the added bonds") 
+#define paramreferences (degree)
+#define paramdefaults (PARAM_DEFAULT(1))
+#define paramvalids \
+(RangeValidator<int>(1,10))
 
 #define statetypes (bondPairIds_t)