Changeset eee966 for src/Actions/MapOfActions.cpp

Timestamp:

Aug 28, 2010, 6:08:52 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

ef3640e

Parents:

a42054

Message:

New Action FillVoidWithMoleculeAction.

• in contrast to FillWithMoleculeAction we fill all empty space, not just outside of surfaces.
• TEST: new tests in Filling/3 that fill with butane and a tenside micelle.
• new function FillVoidWithMolecule().

File:

• src/Actions/MapOfActions.cpp (modified) (6 diffs)

src/Actions/MapOfActions.cpp

@@ -71 +71 @@
 #include "Actions/MoleculeAction/CopyAction.hpp"
 #include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
+#include "Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp"
 #include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
 #include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
@@ -221 +222 @@
   DescriptionMap["element-db"] = "setting the path where the element databases can be found";
   DescriptionMap["fastparsing"] = "setting whether trajectories shall be parsed completely (n) or just first step (y)";
-  DescriptionMap["fill-molecule"] = "fill empty space of box with a filler molecule";
+  DescriptionMap["fill-molecule"] = "fill around molecules' surface with a filler molecule";
+  DescriptionMap["fill-void"] = "fill void space of box with a filler molecule";
   DescriptionMap["fragment-mol"] = "create for a given molecule into fragments up to given order";
   DescriptionMap["help"] = "Give this help screen";
@@ -361 +363 @@
   TypeMap["fastparsing"] = &typeid(bool);
   TypeMap["fill-molecule"] = &typeid(std::string);
+  TypeMap["fill-void"] = &typeid(std::string);
   TypeMap["fragment-mol"] = &typeid(std::string);
   TypeMap["input"] = &typeid(std::string);
@@ -498 +501 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "change-molname") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "fill-molecule") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "fill-void") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "linear-interpolate") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-origin") );
@@ -571 +575 @@
         generic.insert("fastparsing");
   generic.insert("fill-molecule");
+  generic.insert("fill-void");
   generic.insert("fragment-mol");
   generic.insert("help");
@@ -954 +959 @@
   new MoleculeCopyAction();
   new MoleculeFillWithMoleculeAction();
+  new MoleculeFillVoidWithMoleculeAction();
   new MoleculeLinearInterpolationofTrajectoriesAction();
   new MoleculeRotateAroundSelfByAngleAction();