Changeset 54088a

Timestamp:

Nov 7, 2011, 12:24:07 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:

5735ba

Parents:

6aa485

git-author:

Frederik Heber <heber@…> (10/13/11 10:51:04)

git-committer:

Frederik Heber <heber@…> (11/07/11 12:24:07)

Message:

Added first Reaction named CalculateCellVolumeAction.

• this sets the internal result to the volume of the current domain.
• the result is return, when the wrapper function is called in python.
• added regression tests Python/ReturnValueActions and Analysis/CalculateCellVolume.

Files:

• src/Actions/AnalysisAction/CalculateCellVolumeAction.cpp (modified) (1 diff)
• src/Actions/AnalysisAction/CalculateCellVolumeAction.def (modified) (1 diff)
• src/Actions/AnalysisAction/CalculateCellVolumeAction.hpp (modified) (1 diff)
• src/Actions/GlobalListOfActions.hpp (modified) (1 diff)
• src/Actions/Makefile.am (modified) (3 diffs)
• tests/regression/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at (added)
• tests/regression/Analysis/testsuite-analysis.at (modified) (1 diff)
• tests/regression/Makefile.am (modified) (2 diffs)
• tests/regression/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (added)
• tests/regression/Python/testsuite-python.at (modified) (1 diff)

src/Actions/AnalysisAction/CalculateCellVolumeAction.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "CodePatterns/Log.hpp"
+
+#include "Box.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
+#include "World.hpp"
+
+#include <iostream>
+#include <string>
+
 #include "CalculateCellVolumeAction.hpp"
 
-CalculateCellVolumeCalculation::CalculateCellVolumeCalculation() :
-  Calculation<double>(0, Foostrait)
-{}
+using namespace MoleCuilder;
 
-CalculateCellVolumeCalculation::~CalculateCellVolumeCalculation()
-{}
+// and construct the stuff
+#include "CalculateCellVolumeAction.def"
+#include "Reaction_impl_pre.hpp"
+
+#include "Reaction_impl.hpp"
+
+/** =========== define the function ====================== */
+double * AnalysisCalculateCellVolumeAction::doCalc() {
+  // calculate volume from Box
+  Box &B = World::getInstance().getDomain();
+  const RealSpaceMatrix &M = B.getM();
+  const double volume = M.determinant();
+
+  LOG(0, "RESULT: The current box volume is " << volume << ".");
+
+  return (new double(volume));
+}
+/** =========== end of function ====================== */

src/Actions/AnalysisAction/CalculateCellVolumeAction.def

@@ -17 +17 @@
 #undef paramdefaults
 
-#undef statetypes
-#undef statereferences
+// Reaction cannot be undone, hence no state
 
-// some defines for all the names, you may use ACTION, STATE and PARAMS
+#define returntype double
+
+// some defines for all the names, you may use REACTION and PARAMS
 #define CATEGORY Analysis
 #define MENUNAME "analysis"

src/Actions/AnalysisAction/CalculateCellVolumeAction.hpp

@@ -15 +15 @@
 
 
-#include "Actions/Calculation.hpp"
+#include "Actions/Reaction.hpp"
 
-class CalculateCellVolumeCalculation : public Calculation<double>
-{
-public:
-  CalculateCellVolumeCalculation();
-  ~CalculateCellVolumeCalculation();
-
-private:
-};
-
-
+#include "CalculateCellVolumeAction.def"
+#include "Reaction_impl_header.hpp"
 
 #endif /* CALCULATECELLVOLUMEACTION_HPP_ */

src/Actions/GlobalListOfActions.hpp

@@ -48 +48 @@
         (ParserSetParserParameters) \
         (ParserSetOutputFormats) \
+  (AnalysisCalculateCellVolume) \
         (AnalysisDipoleAngularCorrelation) \
         (AnalysisDipoleCorrelation) \

src/Actions/Makefile.am

@@ -87 +87 @@
 
 ANALYSISACTIONSOURCE = \
+        Actions/AnalysisAction/CalculateCellVolumeAction.cpp \
   Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp \
   Actions/AnalysisAction/DipoleCorrelationAction.cpp \
@@ -95 +96 @@
   Actions/AnalysisAction/SurfaceCorrelationAction.cpp
 ANALYSISACTIONHEADER = \
+        Actions/AnalysisAction/CalculateCellVolumeAction.hpp \
   Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp \
   Actions/AnalysisAction/DipoleCorrelationAction.hpp \
@@ -103 +105 @@
   Actions/AnalysisAction/SurfaceCorrelationAction.hpp
 ANALYSISACTIONDEFS = \
+        Actions/AnalysisAction/CalculateCellVolumeAction.def \
   Actions/AnalysisAction/DipoleAngularCorrelationAction.def \
   Actions/AnalysisAction/DipoleCorrelationAction.def \

tests/regression/Analysis/testsuite-analysis.at

@@ -24 +24 @@
 # dipole correlation - discrete angles
 m4_include(Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at)
+
+# calculates cell volume
+m4_include([Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at])

tests/regression/Makefile.am

@@ -34 +34 @@
         $(srcdir)/Atoms/Translation/testsuite-atoms-translation.at \
         $(srcdir)/Analysis/testsuite-analysis.at \
+        $(srcdir)/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at \
         $(srcdir)/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at \
         $(srcdir)/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at \
@@ -128 +129 @@
         $(srcdir)/Python/CommandHelp/testsuite-python-commandhelp.at \
         $(srcdir)/Python/Pythontest/testsuite-python-pythontest.at \
+        $(srcdir)/Python/ReturnValueActions/testsuite-python-returnvalueactions.at \
         $(srcdir)/RandomNumbers/testsuite-randomnumbers.at \
         $(srcdir)/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at \

tests/regression/Python/testsuite-python.at

@@ -9 +9 @@
 # AllActions
 m4_include([Python/AllActions/testsuite-python-allactions.at])
+
+# ReturnValueActions
+m4_include([Python/ReturnValueActions/testsuite-python-returnvalueactions.at])