Changeset 2eded3e

Timestamp:

Jun 19, 2017, 8:24:16 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChangeBugEmailaddress, ChemicalSpaceEvaluator, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

f79d65

Parents:

6d78b6f

git-author:

Frederik Heber <heber@…> (03/29/17 10:19:35)

git-committer:

Frederik Heber <frederik.heber@…> (06/19/17 08:24:16)

Message:

Added specific Value and Parameter implemenations for Vector.

• for the CommandLineParser the values are get parsed immediately (prior to executing any Action). Hence, names of geometry objects that first need to be created by an action cannot yet be present in the registry and thus the Action will fail.
• we need to postpone the replacement of the geometry name by its stored vector components until the Parameter<>::get() call. This is possible as the value is validated only on get(), not on set(), i.e. giving illegal values is ok, only the Action will fail.
• therefore, we override the specialize the template Value for Vector to allow storing of a string instead of a Vector and to allow putting the actual parsing of the string in front.
• the Parameter overriding becomes necessary in order to override clone() and copy cstor(), there using string setters.
• ContinuousValueTest now needs lib..Parameters, lib..Geometry.
• static functions parseAsVector and setFromVector for convenience, e.g. QtUI needs to convert from string and to Vector.
• TESTS: Marked dryrun store-session again as XFAIL, removed XFAIL from load- session python.

Files:

• src/Parameters/Makefile.am (modified) (4 diffs)
• src/Parameters/Parameter.hpp (modified) (2 diffs)
• src/Parameters/Specifics/Parameter_vector.cpp (added)
• src/Parameters/Specifics/Parameter_vector.hpp (added)
• src/Parameters/Specifics/Value_vector.cpp (added)
• src/Parameters/Specifics/Value_vector.hpp (added)
• src/Parameters/Value.hpp (modified) (1 diff)
• src/Parameters/unittests/Makefile.am (modified) (1 diff)
• tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (modified) (1 diff)
• tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) (1 diff)

src/Parameters/Makefile.am

@@ -4 +4 @@
 
 PARAMETERSOURCE = \
+        Parameters/Specifics/Parameter_vector.cpp \
         Parameters/Specifics/Value_atom.cpp \
         Parameters/Specifics/Value_element.cpp \
@@ -9 +10 @@
         Parameters/Specifics/Value_molecule.cpp \
         Parameters/Specifics/Value_string.cpp \
+        Parameters/Specifics/Value_vector.cpp \
         Parameters/Validators/Specific/ActionNameValidator.cpp \
         Parameters/Validators/Specific/AtomDataValidator.cpp \
@@ -47 +49 @@
         Parameters/ValueInterface.hpp \
         Parameters/Specifics/KeyValuePair.hpp \
+        Parameters/Specifics/Parameter_vector.hpp \
         Parameters/Specifics/Value_atom.hpp \
         Parameters/Specifics/Value_element.hpp \
@@ -52 +55 @@
         Parameters/Specifics/Value_molecule.hpp \
         Parameters/Specifics/Value_string.hpp \
+        Parameters/Specifics/Value_vector.hpp \
         Parameters/Validators/DiscreteValidator.hpp \
         Parameters/Validators/DiscreteValidator_impl.hpp \

src/Parameters/Parameter.hpp

@@ -25 +25 @@
 class ParameterValueException;
 
-/** This class encapsulates a clonable, continuous value.
+/** This class encapsulates a cloneable, continuous value.
  *
  */
@@ -79 +79 @@
 };
 
+#include "Parameters/Specifics/Parameter_vector.hpp"
+
 #include "Parameter_impl.hpp"
 

src/Parameters/Value.hpp

@@ -124 +124 @@
 #include "Specifics/Value_molecule.hpp"
 #include "Specifics/Value_string.hpp"
+#include "Specifics/Value_vector.hpp"
 
 #include "Value_impl.hpp"

src/Parameters/unittests/Makefile.am

@@ -47 +47 @@
         ../Parameters/ValueInterface.hpp
 ContinuousValueTest_LDADD = \
+        ../libMolecuilderParameters.la \
+        ../libMolecuilderGeometry.la \
         $(PARAMETERSLIBS)
  

tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at

@@ -21 +21 @@
 AT_KEYWORDS([options dry-run no-dry-run store-session])
 AT_SKIP_IF([../../molecuilder --help store-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
+AT_XFAIL_IF([/bin/true])
 
 # sample session

tests/regression/Options/Session/testsuite-options-load-session-python.at

@@ -35 +35 @@
 AT_TESTED([python diff grep])
 AT_SKIP_IF([../../molecuilder --help load-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-AT_XFAIL_IF([/bin/true])
 
 # check that session is stored and can be executed when correctly prefixed