Changeset 23958d for src/Actions/AnalysisAction

Timestamp:

Jun 13, 2012, 5:39:13 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:

361805

Parents:

8453b3

git-author:

Frederik Heber <heber@…> (05/10/12 13:24:59)

git-committer:

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

Message:

HUGE: All .def files now contain a useful paramvalids line.

• many specific Validators have been added but have only DummyValidator funcitonality so far.
• also some more generic (i.e. templated) validators have been added.
• TESTFIXES: Some regression tests had to be changed because they either had initial faults or now fail due to stricter validators.
  • parser-tremolo-potentials-save: lacked .potentials file in testdir (thx validator!)
  • selection-.*.at: all stored to a targetfile more than once which is not allowed by FilePresentValidator.

Location:

src/Actions/AnalysisAction

Files:

• CalculateBoundingBoxAction.def (modified) (1 diff)
• CalculateCellVolumeAction.def (modified) (1 diff)
• CalculateMolarMassAction.def (modified) (1 diff)
• DipoleAngularCorrelationAction.def (modified) (2 diffs)
• DipoleCorrelationAction.def (modified) (2 diffs)
• MolecularVolumeAction.def (modified) (1 diff)
• PointCorrelationAction.def (modified) (2 diffs)
• PrincipalAxisSystemAction.def (modified) (1 diff)
• SurfaceCorrelationAction.def (modified) (2 diffs)

src/Actions/AnalysisAction/CalculateBoundingBoxAction.def

@@ -20 +20 @@
 #undef paramdescriptions
 #undef paramdefaults
+#undef paramvalids
 
 // Reaction cannot be undone, hence no state

src/Actions/AnalysisAction/CalculateCellVolumeAction.def

@@ -18 +18 @@
 #undef paramdescriptions
 #undef paramdefaults
+#undef paramvalids
 
 // Reaction cannot be undone, hence no state

src/Actions/AnalysisAction/CalculateMolarMassAction.def

@@ -18 +18 @@
 #undef paramdescriptions
 #undef paramdefaults
+#undef paramvalids
 
 // Reaction cannot be undone, hence no state

src/Actions/AnalysisAction/DipoleAngularCorrelationAction.def

@@ -11 +11 @@
 
 #include "Parameters/Validators/DummyValidator.hpp"
+#include "Parameters/Validators/Ops_Validator.hpp"
+#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
+#include "Parameters/Validators/Specific/FormulaValidator.hpp"
+#include "Parameters/Validators/Specific/RotationAngleValidator.hpp"
+#include "Parameters/Validators/Specific/TimeStepPresentValidator.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -16 +21 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (std::string)(double)(double)(double)(boost::filesystem::path)(boost::filesystem::path)(unsigned int)
-#define paramvalids (DummyValidator< std::string >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< boost::filesystem::path >())(DummyValidator< boost::filesystem::path >())(DummyValidator< unsigned int >())
 #define paramreferences (DipoleFormula)(BinStart)(BinWidth)(BinEnd)(outputname)(binoutputname)(timestepzero)
 #define paramtokens ("dipole-angular-correlation")("bin-start")("bin-width")("bin-end")("output-file")("bin-output-file")("time-step-zero")
 #define paramdescriptions ("formula of molecules to calculate dipole of")("start of the first bin")("width of the bins")("start of the last bin")("name of the output file")("name of the bin output file")("initial time step to correlate following ones against")
 #define paramdefaults (NODEFAULT)(NODEFAULT)("0.5")(NODEFAULT)(NODEFAULT)(NODEFAULT)("0")
+#define paramvalids \
+(FormulaValidator()) \
+(RotationAngleValidator()) \
+(RotationAngleValidator()) \
+(RotationAngleValidator()) \
+(!FilePresentValidator()) \
+(!FilePresentValidator()) \
+(TimeStepPresentValidator())
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

src/Actions/AnalysisAction/DipoleCorrelationAction.def

@@ -11 +11 @@
 
 #include "Parameters/Validators/DummyValidator.hpp"
+#include "Parameters/Validators/Ops_Validator.hpp"
+#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
+#include "Parameters/Validators/Specific/RotationAngleValidator.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -16 +19 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (double)(double)(double)(boost::filesystem::path)(boost::filesystem::path)(bool)
-#define paramvalids (DummyValidator< double >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< boost::filesystem::path >())(DummyValidator< boost::filesystem::path >())(DummyValidator< bool >())
 #define paramreferences (BinStart)(BinWidth)(BinEnd)(outputname)(binoutputname)(periodic)
 #define paramtokens ("bin-start")("bin-width")("bin-end")("output-file")("bin-output-file")("periodic")
 #define paramdescriptions ("start of the first bin")("width of the bins")("start of the last bin")("name of the output file")("name of the bin output file")("system is constraint to periodic boundary conditions")
 #define paramdefaults (NODEFAULT)("0.5")(NODEFAULT)(NODEFAULT)(NODEFAULT)("0")
+#define paramvalids \
+(RotationAngleValidator()) \
+(RotationAngleValidator()) \
+(RotationAngleValidator()) \
+(!FilePresentValidator()) \
+(!FilePresentValidator()) \
+(DummyValidator<bool>())
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

src/Actions/AnalysisAction/MolecularVolumeAction.def

@@ -18 +18 @@
 #undef paramdescriptions
 #undef paramdefaults
+#undef paramvalids
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

src/Actions/AnalysisAction/PointCorrelationAction.def

@@ -14 +14 @@
 
 #include "Parameters/Validators/DummyValidator.hpp"
+#include "Parameters/Validators/Ops_Validator.hpp"
+#include "Parameters/Validators/STLVectorValidator.hpp"
+#include "Parameters/Validators/Specific/BoxVectorValidator.hpp"
+#include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
+#include "Parameters/Validators/Specific/ElementValidator.hpp"
+#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -19 +25 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (std::vector<const element *>)(Vector)(double)(double)(double)(boost::filesystem::path)(boost::filesystem::path)(bool)
-#define paramvalids (DummyValidator< std::vector<const element *> >())(DummyValidator< Vector >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< boost::filesystem::path >())(DummyValidator< boost::filesystem::path >())(DummyValidator< bool >())
 #define paramreferences (elements)(Point)(BinStart)(BinWidth)(BinEnd)(outputname)(binoutputname)(periodic)
 #define paramtokens ("elements")("position")("bin-start")("bin-width")("bin-end")("output-file")("bin-output-file")("periodic")
 #define paramdescriptions ("set of elements")("position in R^3 space")("start of the first bin")("width of the bins")("start of the last bin")("name of the output file")("name of the bin output file")("system is constraint to periodic boundary conditions")
 #define paramdefaults (NODEFAULT)(NODEFAULT)(NODEFAULT)("0.5")(NODEFAULT)(NODEFAULT)(NODEFAULT)("0")
+#define paramvalids \
+(STLVectorValidator< std::vector<const element *> >(ElementValidator())) \
+(BoxVectorValidator()) \
+(BoxLengthValidator()) \
+(BoxLengthValidator()) \
+(BoxLengthValidator()) \
+(!FilePresentValidator()) \
+(!FilePresentValidator()) \
+(DummyValidator<bool>())
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

src/Actions/AnalysisAction/PrincipalAxisSystemAction.def

@@ -20 +20 @@
 #undef paramdescriptions
 #undef paramdefaults
+#undef paramvalids
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS

src/Actions/AnalysisAction/SurfaceCorrelationAction.def

@@ -13 +13 @@
 
 #include "Parameters/Validators/DummyValidator.hpp"
+#include "Parameters/Validators/Ops_Validator.hpp"
+#include "Parameters/Validators/STLVectorValidator.hpp"
+#include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
+#include "Parameters/Validators/Specific/ElementValidator.hpp"
+#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18 +23 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (std::vector<const element *>)(double)(double)(double)(boost::filesystem::path)(boost::filesystem::path)(bool)
-#define paramvalids (DummyValidator< std::vector<const element *> >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< double >())(DummyValidator< boost::filesystem::path >())(DummyValidator< boost::filesystem::path >())(DummyValidator< bool >())
 #define paramreferences (elements)(BinStart)(BinWidth)(BinEnd)(outputname)(binoutputname)(periodic)
 #define paramtokens ("elements")("bin-start")("bin-width")("bin-end")("output-file")("bin-output-file")("periodic")
 #define paramdescriptions ("set of elements")("start of the first bin")("width of the bins")("start of the last bin")("name of the output file")("name of the bin output file")("system is constraint to periodic boundary conditions")
 #define paramdefaults (NODEFAULT)(NODEFAULT)("0.5")(NODEFAULT)(NODEFAULT)(NODEFAULT)("0")
+#define paramvalids \
+(STLVectorValidator< std::vector<const element *> >(ElementValidator())) \
+(BoxLengthValidator()) \
+(BoxLengthValidator()) \
+(BoxLengthValidator()) \
+(!FilePresentValidator()) \
+(!FilePresentValidator()) \
+(DummyValidator<bool>())
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS