Changeset eaf4ae

Timestamp:

Aug 6, 2010, 1:32:19 PM (14 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:

4bb63c

Parents:

6e5084

git-author:

Frederik Heber <heber@…> (08/06/10 12:35:12)

git-committer:

Frederik Heber <heber@…> (08/06/10 13:32:19)

Message:

Added two new actions.

• RotateAroundOriginByAngle: Rotates around a given axis (origin to "position") by an angle.
• RotateAroundSelfByAngle: Rotates around axis (CoG to selected atom) by angle.

Location:

src/Actions

Files:

• Makefile.am (modified) (2 diffs)
• MapOfActions.cpp (modified) (6 diffs)
• MoleculeAction/RotateAroundOriginByAngleAction.cpp (added)
• MoleculeAction/RotateAroundOriginByAngleAction.hpp (added)
• MoleculeAction/RotateAroundSelfByAngleAction.cpp (added)
• MoleculeAction/RotateAroundSelfByAngleAction.hpp (added)

src/Actions/Makefile.am

@@ -85 +85 @@
   MoleculeAction/FillWithMoleculeAction.cpp \
   MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp \
+  MoleculeAction/RotateAroundOriginByAngleAction.cpp \
+  MoleculeAction/RotateAroundSelfByAngleAction.cpp \
   MoleculeAction/RotateToPrincipalAxisSystemAction.cpp \
   MoleculeAction/SaveAdjacencyAction.cpp \
@@ -97 +99 @@
   MoleculeAction/FillWithMoleculeAction.hpp \
   MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp \
+  MoleculeAction/RotateAroundOriginByAngleAction.hpp \
+  MoleculeAction/RotateAroundSelfByAngleAction.hpp \
   MoleculeAction/RotateToPrincipalAxisSystemAction.hpp \
   MoleculeAction/SaveAdjacencyAction.hpp \

src/Actions/MapOfActions.cpp

@@ -55 +55 @@
 #include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
 #include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
+#include "Actions/MoleculeAction/RotateAroundOriginByAngleAction.hpp"
+#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
 #include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
 #include "Actions/MoleculeAction/SaveAdjacencyAction.hpp"
@@ -203 +205 @@
   DescriptionMap["remove-sphere"] = "remove sphere of atoms of around a specified atom";
   DescriptionMap["repeat-box"] = "create periodic copies of the simulation box per axis";
+  DescriptionMap["rotate-origin"] = "rotates molecules by a specific angle around origin";
+  DescriptionMap["rotate-self"] = "rotates molecules by a specific angle around own center of gravity";
   DescriptionMap["rotate-to-pas"] = "calculate the principal axis system of the specified molecule and rotate specified axis to align with main axis";
   DescriptionMap["save-adjacency"] = "name of the adjacency file to write to";
@@ -319 +323 @@
   TypeMap["remove-sphere"] = &typeid(double);
   TypeMap["repeat-box"] = &typeid(VectorValue);
-  TypeMap["rotate-to-pas"] = &typeid(molecule);
+  TypeMap["rotate-origin"] = &typeid(double);
+  TypeMap["rotate-self"] = &typeid(double);
+  TypeMap["rotate-to-pas"] = &typeid(VectorValue);
   TypeMap["save-adjacency"] = &typeid(std::string);
   TypeMap["save-bonds"] = &typeid(std::string);
@@ -423 +429 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "fill-molecule") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "linear-interpolate") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-origin") );
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-self") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "rotate-to-pas") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("molecule", "save-adjacency") );
@@ -487 +495 @@
   generic.insert("remove-sphere");
   generic.insert("repeat-box");
+  generic.insert("rotate-origin");
+  generic.insert("rotate-self");
   generic.insert("rotate-to-pas");
         generic.insert("save-adjacency");
@@ -807 +817 @@
   new MoleculeFillWithMoleculeAction();
   new MoleculeLinearInterpolationofTrajectoriesAction();
+  new MoleculeRotateAroundOriginByAngleAction();
+  new MoleculeRotateAroundSelfByAngleAction();
   new MoleculeRotateToPrincipalAxisSystemAction();
   new MoleculeSaveAdjacencyAction();