Changeset 360c8b for src/Actions/MoleculeAction

Timestamp:

Oct 20, 2011, 10:42:16 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:

f94953

Parents:

fa9d1d (diff), 752bb4 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

git-author:

Frederik Heber <heber@…> (10/20/11 22:40:59)

git-committer:

Frederik Heber <heber@…> (10/20/11 22:42:16)

Message:

Merge branch 'Adding_Psi3Parser' into stable

Conflicts:

src/Parser/FormatParser.hpp
src/Parser/unittests/ParserTremoloUnitTest.cpp

Issues:

• Element and periodentafel have been moved to folder src/Element.

Location:

src/Actions/MoleculeAction

Files:

• FillVoidWithMoleculeAction.cpp (modified) (2 diffs)
• FillWithMoleculeAction.cpp (modified) (2 diffs)
• LoadAction.cpp (modified) (2 diffs)

src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp

@@ -28 +28 @@
 #include "Descriptors/MoleculeOrderDescriptor.hpp"
 #include "molecule.hpp"
+#include "Parser/FormatParserInterface.hpp"
 #include "Parser/FormatParserStorage.hpp"
 #include "World.hpp"
@@ -67 +68 @@
   input.open(params.fillername.string().c_str());
   ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix);
-  FormatParser &parser = FormatParserStorage::getInstance().get(type);
+  FormatParserInterface &parser = FormatParserStorage::getInstance().get(type);
   parser.load(&input);
 

src/Actions/MoleculeAction/FillWithMoleculeAction.cpp

@@ -28 +28 @@
 #include "Descriptors/MoleculeOrderDescriptor.hpp"
 #include "molecule.hpp"
+#include "Parser/FormatParserInterface.hpp"
 #include "Parser/FormatParserStorage.hpp"
 #include "World.hpp"
@@ -61 +62 @@
   input.open(params.fillername.string().c_str());
   ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix);
-  FormatParser &parser = FormatParserStorage::getInstance().get(type);
+  FormatParserInterface &parser = FormatParserStorage::getInstance().get(type);
   parser.load(&input);
 

src/Actions/MoleculeAction/LoadAction.cpp

@@ -23 +23 @@
 #include "CodePatterns/Verbose.hpp"
 #include "Descriptors/MoleculeIdDescriptor.hpp"
+#include "Parser/FormatParserInterface.hpp"
 #include "Parser/FormatParserStorage.hpp"
 #include "Parser/FormatParser_Parameters.hpp"
@@ -70 +71 @@
     // get undo state for parser
     enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix);
+    ASSERT(type != ParserTypes_end,
+        "MoleculeLoadAction::performCall() - unknown file suffix "+FilenameSuffix+".");
     FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
     if (ParserParams != NULL)