Changeset 26b4d62 for src/Actions/MoleculeAction

Timestamp:

Jun 27, 2014, 9:32:03 PM (11 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, Candidate_v1.7.0, 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:

c73e35

Parents:

0b6b77

git-author:

Frederik Heber <heber@…> (06/19/14 13:56:27)

git-committer:

Frederik Heber <heber@…> (06/27/14 21:32:03)

Message:

All Actions now give correct failure status via STATUS() macro.

Location:

src/Actions/MoleculeAction

Files:

• BondFileAction.cpp (modified) (2 diffs)
• ChangeBondAngleAction.cpp (modified) (1 diff)
• ChangeNameAction.cpp (modified) (1 diff)
• FillVoidWithMoleculeAction.cpp (modified) (2 diffs)
• FillWithMoleculeAction.cpp (modified) (1 diff)
• LinearInterpolationofTrajectoriesAction.cpp (modified) (1 diff)
• LoadAction.cpp (modified) (2 diffs)
• RotateAroundSelfByAngleAction.cpp (modified) (1 diff)
• RotateToPrincipalAxisSystemAction.cpp (modified) (1 diff)
• SaveAdjacencyAction.cpp (modified) (1 diff)
• SaveBondsAction.cpp (modified) (1 diff)
• SaveSelectedMoleculesAction.cpp (modified) (4 diffs)
• SaveTemperatureAction.cpp (modified) (2 diffs)
• StretchBondAction.cpp (modified) (1 diff)
• SuspendInWaterAction.cpp (modified) (1 diff)
• VerletIntegrationAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/BondFileAction.cpp

@@ -67 +67 @@
     mol->getBondCount();
     return Action::success;
-  } else
+  } else {
+    STATUS("There is not exactly one molecule selected.");
     return Action::failure;
+  }
 }
 
@@ -77 +79 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo for MoleculeBondFileAction not implemented.");
   return Action::failure;
 }
 
 ActionState::ptr MoleculeBondFileAction::performRedo(ActionState::ptr _state){
+  STATUS("Redo for MoleculeBondFileAction not implemented.");
   return Action::failure;
 }

src/Actions/MoleculeAction/ChangeBondAngleAction.cpp

@@ -120 +120 @@
   const std::vector< atom *> atoms = World::getInstance().getSelectedAtoms();
   if (atoms.size() != 3) {
-    ELOG(1, "Exactly three atoms must be selected.");
+    STATUS("Exactly three atoms must be selected.");
     return Action::failure;
   }
   // check precondition: linearly bonded atoms
   const std::vector<size_t> indices = sortIndicesFromCentralAtom(atoms);
-  if (indices.size() != 3)
+  if (indices.size() != 3) {
+    STATUS("Selected atoms must be linearly bonded/form a chain");
     return Action::failure;
+  }
   const molecule *mol = atoms[0]->getMolecule();
   if ((mol != atoms[1]->getMolecule()) || (mol != atoms[2]->getMolecule())) {
-    ELOG(1, "The two selected atoms must belong to the same molecule.");
+    STATUS("The two selected atoms must belong to the same molecule.");
     return Action::failure;
   }

src/Actions/MoleculeAction/ChangeNameAction.cpp

@@ -57 +57 @@
     mol->setName(params.name.get());
     return ActionState::ptr(new MoleculeChangeNameState(mol,params));
-  } else
+  } else {
+    STATUS("There must be exactly one molecule selected.");
     return Action::failure;
+  }
 }
 

src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp

@@ -62 +62 @@
 ActionState::ptr MoleculeFillVoidWithMoleculeAction::performCall() {
   if (!boost::filesystem::exists(params.fillername.get())) {
-    ELOG(1, "File with filler molecule " << params.fillername.get() << " does not exist!");
+    STATUS("File with filler molecule "+params.fillername.get().string()+" does not exist!");
     return Action::failure;
   }
@@ -152 +152 @@
   //MoleculeFillVoidWithMoleculeState *state = assert_cast<MoleculeFillVoidWithMoleculeState*>(_state.get());
 
+  STATUS("Redo for MoleculeFillVoidWithMoleculeAction not implemented.");
   return Action::failure;
   //return ActionState::ptr(_state);

src/Actions/MoleculeAction/FillWithMoleculeAction.cpp

@@ -156 +156 @@
   //MoleculeFillWithMoleculeState *state = assert_cast<MoleculeFillWithMoleculeState*>(_state.get());
 
+  STATUS("Redo of MoleculeFillWithMoleculeAction not implemented.");
   return Action::failure;
   //return ActionState::ptr(_state);

src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp

@@ -74 +74 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo of MoleculeLinearInterpolationofTrajectoriesAction not implemented.");
   return Action::failure;
 }

src/Actions/MoleculeAction/LoadAction.cpp

@@ -60 +60 @@
   // parsing file if present
   if (!boost::filesystem::exists(params.filename.get())) {
-    LOG(1, "Specified input file " << params.filename.get() << " not found.");
+    STATUS("Specified input file "+params.filename.get().string()+" not found.");
     return Action::failure;
   } else {
@@ -73 +73 @@
       FilenamePrefix = params.filename.get().stem().string();
     } else {
-      ELOG(1, "Input file does not have a suffix, cannot recognize format.");
+      STATUS("Input file does not have a suffix, cannot recognize format.");
       return Action::failure;
     }

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp

@@ -57 +57 @@
   // check whether a molecule is selected
   std::vector<molecule *> selectedMolecules = World::getInstance().getSelectedMolecules();
-  if (selectedMolecules.size() == 0)
+  if (selectedMolecules.size() == 0) {
+    STATUS("There are need to be some molecules selected.");
     return Action::failure;
+  }
 
   // go through all selected molecules
   BOOST_FOREACH(molecule *mol, selectedMolecules) {
     // check whether Axis is valid
-    if (params.Axis.get().IsZero())
+    if (params.Axis.get().IsZero()) {
+      STATUS("Rotation Axis must not be zero.");
       return Action::failure;
+    }
 
     // convert from degrees to radian

src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp

@@ -78 +78 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo of MoleculeRotateToPrincipalAxisSystemAction not implemented.");
   return Action::failure;
 }
 
 ActionState::ptr MoleculeRotateToPrincipalAxisSystemAction::performRedo(ActionState::ptr _state){
+  STATUS("Redo of MoleculeRotateToPrincipalAxisSystemAction not implemented.");
   return Action::failure;
 }

src/Actions/MoleculeAction/SaveAdjacencyAction.cpp

@@ -82 +82 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo of MoleculeSaveAdjacencyAction not implemented.");
   return Action::failure;
 }

src/Actions/MoleculeAction/SaveBondsAction.cpp

@@ -70 +70 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo of MoleculeSaveBondsAction not implemented.");
   return Action::failure;
 }

src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp

@@ -63 +63 @@
       FilenamePrefix = params.filename.get().stem().string();
   } else {
-    ELOG(1, "Output file does not have a suffix, cannot recognize format.");
+    STATUS("Output file does not have a suffix, cannot recognize format.");
     return Action::failure;
   }
@@ -74 +74 @@
     FormatParserStorage::getInstance().saveSelectedMolecules(output, FilenameSuffix);
   } else {
-    ELOG(1, "Could not open file " << params.filename.get() << ".");
+    STATUS("Could not open file "+params.filename.get().string()+".");
   }
   output.close();
@@ -84 +84 @@
 //  ParserSaveXyzState *state = assert_cast<ParserSaveXyzState*>(_state.get());
 
-  return Action::failure;
+  return Action::success;
 //  string newName = state->mol->getName();
 //  state->mol->setName(state->lastName);
@@ -92 +92 @@
 
 ActionState::ptr MoleculeSaveSelectedMoleculesAction::performRedo(ActionState::ptr _state){
-  return Action::failure;
+  return Action::success;
 //  // Undo and redo have to do the same for this action
 //  return performUndo(_state);

src/Actions/MoleculeAction/SaveTemperatureAction.cpp

@@ -63 +63 @@
   const size_t MDSteps = set.getMaxTrajectorySize();
   OutputTemperature<std::vector<atom *> > writer(set);
-  if (output.fail() || !writer((ofstream * const) &output, 0, MDSteps))
-    LOG(2, "File could not be written.");
-  else
+  if (output.fail() || !writer((ofstream * const) &output, 0, MDSteps)) {
+    STATUS("File could not be written.");
+    return Action::failure;
+  } else
     LOG(2, "File stored.");
   output.close();
@@ -77 +78 @@
 //  state->mol->setName(state->lastName);
 
-  return Action::failure;
+  return Action::success;
 }
 

src/Actions/MoleculeAction/StretchBondAction.cpp

@@ -58 +58 @@
   const std::vector< atom *> atoms = World::getInstance().getSelectedAtoms();
   if (atoms.size() != 2) {
-    ELOG(1, "Exactly two atoms must be selected.");
+    STATUS("Exactly two atoms must be selected.");
     return Action::failure;
   }
   const molecule *mol = atoms[0]->getMolecule();
   if (mol != atoms[1]->getMolecule()) {
-    ELOG(1, "The two selected atoms must belong to the same molecule.");
+    STATUS("The two selected atoms must belong to the same molecule.");
     return Action::failure;
   }

src/Actions/MoleculeAction/SuspendInWaterAction.cpp

@@ -74 +74 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo of MoleculeSuspendInWaterAction not implemented.");
   return Action::failure;
 }

src/Actions/MoleculeAction/VerletIntegrationAction.cpp

@@ -89 +89 @@
 //  state->mol->setName(state->lastName);
 
+  STATUS("Undo of MoleculeVerletIntegrationAction not implemented.");
   return Action::failure;
 }
 
 ActionState::ptr MoleculeVerletIntegrationAction::performRedo(ActionState::ptr _state){
+  STATUS("Rddo of MoleculeVerletIntegrationAction not implemented.");
   return Action::failure;
 }