Changeset 7d9416 for src/Actions

Timestamp:

Jun 13, 2012, 5:39:06 PM (13 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:

d496fd

Parents:

a483e4

git-author:

Michael Ankele <ankele@…> (05/10/12 15:00:12)

git-committer:

Frederik Heber <heber@…> (06/13/12 17:39:06)

Message:

Turned query<Box> into query<RealSpaceMatrix>

• CenterInBox and ChangeBox require RealSpaceMatrix instead of Box now for parameter cell_size.
• changed all query instances for Box, now query for RealSpaceMatrix.
• renamed BoxValue to RealSpaceMatrixValue (no other changes required). This is needed by the CommandLineUI only.

Location:

src/Actions

Files:

• Values.cpp (modified) (1 diff)
• Values.hpp (modified) (2 diffs)
• WorldAction/CenterInBoxAction.cpp (modified) (2 diffs)
• WorldAction/CenterInBoxAction.def (modified) (2 diffs)
• WorldAction/ChangeBoxAction.cpp (modified) (2 diffs)
• WorldAction/ChangeBoxAction.def (modified) (1 diff)
• unittests/stubs/DummyUI.hpp (modified) (1 diff)

src/Actions/Values.cpp

@@ -47 +47 @@
 }
 
-Box BoxValue::toBox() const
+RealSpaceMatrix RealSpaceMatrixValue::toRealSpaceMatrix() const
 {
-  Box returnBox(ReturnFullMatrixforSymmetric(matrix));
+  RealSpaceMatrix returnMatrix(ReturnFullMatrixforSymmetric(matrix));
 
-  return returnBox;
+  return returnMatrix;
 }

src/Actions/Values.hpp

@@ -18 +18 @@
 class Box;
 class BoxVector;
+class RealSpaceMatrix;
 class Vector;
 
@@ -37 +38 @@
  * as BoxValue and lateron inside the CommandLineQuery placed into the real Box.
  */
-struct BoxValue
+struct RealSpaceMatrixValue
 {
   double matrix[(NDIM*(NDIM+1))/2];
 
-  Box toBox() const;
+  RealSpaceMatrix toRealSpaceMatrix() const;
 };
 

src/Actions/WorldAction/CenterInBoxAction.cpp

@@ -69 +69 @@
 
   // set new domain
-  World::getInstance().setDomain(params.cell_size.get().getM());
+  World::getInstance().setDomain(params.cell_size.get());
 
   // center atoms
@@ -125 +125 @@
 
   // set new domain
-  World::getInstance().setDomain(state->params.cell_size.get().getM());
+  World::getInstance().setDomain(state->params.cell_size.get());
 
   // center atoms

src/Actions/WorldAction/CenterInBoxAction.def

@@ -8 +8 @@
 // all includes and forward declarations necessary for non-integral types below
 #include "Actions/Values.hpp"
-#include "Box.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include <boost/shared_ptr.hpp>
@@ -15 +15 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
-#define paramtypes (Box)
+#define paramtypes (RealSpaceMatrix)
 #define paramtokens ("center-in-box")
 #define paramdescriptions ("symmetric matrix of new domain")

src/Actions/WorldAction/ChangeBoxAction.cpp

@@ -50 +50 @@
   oa << matrix;
 
-  World::getInstance().setDomain(params.cell_size.get().getM()); // this is needed as only this function is OBSERVEd.
+  World::getInstance().setDomain(params.cell_size.get()); // this is needed as only this function is OBSERVEd.
 
   // give final box size
@@ -82 +82 @@
 
 Action::state_ptr WorldChangeBoxAction::performRedo(Action::state_ptr _state){
-  World::getInstance().setDomain(params.cell_size.get().getM()); // this is needed as only this function is OBSERVEd.
+  World::getInstance().setDomain(params.cell_size.get()); // this is needed as only this function is OBSERVEd.
 
   // give final box size

src/Actions/WorldAction/ChangeBoxAction.def

@@ -8 +8 @@
 // all includes and forward declarations necessary for non-integral types below
 #include "Actions/Values.hpp"
-#include "Box.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.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 (NODEFAULT) for each (undefined) default value
-#define paramtypes (Box)
+#define paramtypes (RealSpaceMatrix)
 #define paramtokens ("change-box")
 #define paramdescriptions ("symmetrc matrix of the new simulation domain")

src/Actions/unittests/stubs/DummyUI.hpp

@@ -40 +40 @@
   virtual void queryVector(Parameter<Vector> &, const char*,bool, std::string = ""){}
   virtual void queryVectors(Parameter<std::vector<Vector> > &, const char*,bool, std::string = ""){}
-  virtual void queryBox(Parameter<Box> &, const char*, std::string = ""){}
+  virtual void queryRealSpaceMatrix(Parameter<RealSpaceMatrix> &, const char*, std::string = ""){}
   virtual void queryElement(Parameter<const element *> &, const char*, std::string = ""){}
   virtual void queryElements(Parameter<std::vector<const element *> > &, const char*, std::string = ""){}