Changeset 4f7f34e for src/Actions

Timestamp:

Jun 25, 2010, 8:11:20 AM (15 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:

a356f2

Parents:

d0fbec

Message:

ParseCommandLineOptions() is not used anymore.

• new Actions InputAction and OutputAction.
• ParseCommandLineOptions() is not called anymore in main(), instead all is handled by CommandLineUI
• Creating first molecule and loading Bondgraph is done in main()

• TESTFIX: boost::program_options returns 134 in case of missing argument, not 255 and also no more CRITICAL message is given: testsuite-standard_options and testsuite-simple_configurations

Location:

src/Actions

Files:

• Makefile.am (modified) (2 diffs)
• MapOfActions.cpp (modified) (3 diffs)
• WorldAction/InputAction.cpp (added)
• WorldAction/InputAction.hpp (added)
• WorldAction/OutputAction.cpp (added)
• WorldAction/OutputAction.hpp (added)

src/Actions/Makefile.am

@@ -120 +120 @@
   WorldAction/CenterOnEdgeAction.cpp \
   WorldAction/ChangeBoxAction.cpp \
+  WorldAction/InputAction.cpp \
+  WorldAction/OutputAction.cpp \
   WorldAction/RemoveSphereOfAtomsAction.cpp \
   WorldAction/RepeatBoxAction.cpp \
@@ -131 +133 @@
   WorldAction/CenterOnEdgeAction.hpp \
   WorldAction/ChangeBoxAction.hpp \
+  WorldAction/InputAction.hpp \
+  WorldAction/OutputAction.hpp \
   WorldAction/RemoveSphereOfAtomsAction.hpp \
   WorldAction/RepeatBoxAction.hpp \

src/Actions/MapOfActions.cpp

@@ -83 +83 @@
   DescriptionMap["fragment-mol"] = "create for a given molecule into fragments up to given order";
   DescriptionMap["help"] = "Give this help screen";
+  DescriptionMap["input"] = "specify input files";
   DescriptionMap["linear-interpolate"] = "linear interpolation in discrete steps between start and end position of a molecule";
   DescriptionMap["nonconvex-envelope"] = "create the non-convex envelope for a molecule";
   DescriptionMap["molecular-volume"] = "calculate the volume of a given molecule";
+  DescriptionMap["output"] = "specify output formats";
   DescriptionMap["pair-correlation"] = "pair correlation analysis between two elements, element and point or element and surface";
   DescriptionMap["parse-xyz"] = "parse xyz file into World";
@@ -190 +192 @@
   TypeMap["molecular-volume"] = Molecule;
   TypeMap["nonconvex-envelope"] = Molecule;
+  TypeMap["output"] = String;
   TypeMap["parse-xyz"] = String;
   TypeMap["pair-correlation"] = String;
@@ -262 +265 @@
   generic.insert("fragment-mol");
   generic.insert("help");
-        generic.insert("linear-interpolate");
+  generic.insert("input");
+  generic.insert("linear-interpolate");
 //  generic.insert("molecular-volume");
   generic.insert("nonconvex-envelope");
+  generic.insert("output");
         generic.insert("pair-correlation");
         generic.insert("parse-xyz");