Changeset 528b3e for src/Actions

Timestamp:

Feb 10, 2011, 7:09:30 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:

23d7ff

Parents:

b6b3b2

git-author:

Frederik Heber <heber@…> (02/10/11 18:31:41)

git-committer:

Frederik Heber <heber@…> (02/10/11 19:09:30)

Message:

Added conversion functions to VectorValue and BoxValue and changed internals.

• VectorValue now has array vector instead of x,y,z.
• BoxValue now has array matrix instead of xx,yx,yy,zx,zy,zz.
• adapted validate()'s, Vector(s)CommandLineQuery, and BoxCommandLineQuery.
• new cstor Box(RealSpaceMatrix *).
• restructured Box' cstor code a bit.
• new operator<< for Box.

Location:

src/Actions

Files:

• Makefile.am (modified) (2 diffs)
• Values.cpp (added)
• Values.hpp (modified) (1 diff)

src/Actions/Makefile.am

@@ -21 +21 @@
   RedoAction.cpp \
   UndoAction.cpp \
+  Values.cpp \
   ValueStorage.cpp
 
@@ -35 +36 @@
   ${TESSELATIONACTIONHEADER} \
   ${WORLDACTIONHEADER} \
-  ValueStorage.hpp \
-  Values.hpp
+  Values.hpp \
+  ValueStorage.hpp
   
 ANALYSISACTIONSOURCE = \

src/Actions/Values.hpp

@@ -14 +14 @@
 #endif
 
+#include "Helpers/defs.hpp"
 
+class Box;
+class BoxVector;
+class Vector;
+
+/** This is just a temporary container for values parsed from the command line.
+ * I.e. this is only used within CommandLineParser, where VectorType and alikes
+ * are registered as VectorValue and lateron inside the CommandLineQuery placed
+ * into the real vector.
+ */
 struct VectorValue
 {
-  double x;
-  double y;
-  double z;
+  double vector[NDIM];
+
+  Vector toVector() const;
+  BoxVector toBoxVector(Box &_box) const;
 };
 
+/** This is just a temporary container for values parsed from the command line.
+ * I.e. this is only used within CommandLineParser, where BoxType is registered
+ * as BoxValue and lateron inside the CommandLineQuery placed into the real Box.
+ */
 struct BoxValue
 {
-  double xx;
-  double yx;
-  double yy;
-  double zx;
-  double zy;
-  double zz;
+  double matrix[(NDIM*(NDIM+1))/2];
+
+  Box toBox() const;
 };