Changeset 78d5b2 for src

Timestamp:

Oct 10, 2011, 4:58:17 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:

f08ae7

Parents:

aa8cc2

git-author:

Frederik Heber <heber@…> (09/05/11 17:25:14)

git-committer:

Frederik Heber <heber@…> (10/10/11 16:58:17)

Message:

Added Undo/Redo capability to LoadAction.

• Added cloning of FormatParser_Parameters before the file is loaded such that FormatParser (here only MpqcParser) is returned to original state.
• Additionally, we just store molecule's id and the file's prefix and suffix in the undo state.
• TESTCHANGE: Removed XFAIL's from all Parser load's Undo/Redo tests.

Location:

src/Actions/MoleculeAction

Files:

• LoadAction.cpp (modified) (4 diffs)
• LoadAction.def (modified) (2 diffs)

src/Actions/MoleculeAction/LoadAction.cpp

@@ -22 +22 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "Parser/FormatParserStorage.hpp"
+#include "Parser/FormatParser_Parameters.hpp"
 #include "molecule.hpp"
 #include "World.hpp"
@@ -45 +47 @@
   if (!boost::filesystem::exists(params.filename)) {
     DoLog(1) && (Log() << Verbose(1) << "Specified input file " << params.filename << " not found." << endl);
-    // DONT FAIL: it's just empty and we use the name. // return Action::failure;
+    return Action::failure;
   } else {
     DoLog(1) && (Log() << Verbose(1) << "Specified input file found, parsing ... ");
@@ -66 +68 @@
     }
 
+    // get undo state for parser
+    enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix);
+    FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
+    if (ParserParams != NULL)
+      ParserParams = ParserParams->clone();
+    else
+      ParserParams = NULL;
+
     // parse the file
     boost::filesystem::ifstream input;
@@ -76 +86 @@
     (*iter)->SetNameFromFilename(FilenamePrefix.c_str());
     DoLog(0) && (Log() << Verbose(0) << "Chemical formula is " << (*iter)->getFormula() << std::endl);
+
+    return Action::state_ptr(
+        new MoleculeLoadState((*iter)->getId(),FilenamePrefix,FilenameSuffix,boost::shared_ptr<FormatParser_Parameters>(ParserParams),params)
+    );
   }
-  return Action::success;
 }
 
 Action::state_ptr MoleculeLoadAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  MoleculeLoadState *state = assert_cast<MoleculeLoadState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // remove loaded molecule and its atoms
+  molecule *mol = World::getInstance().getMolecule(MoleculeById(state->molId));
+  for(molecule::iterator iter = mol->begin(); !mol->empty(); iter = mol->begin())
+    World::getInstance().destroyAtom(*iter);
+  //World::getInstance().destroyMolecule(mol);
+
+  // undo changes to FormatParser
+  enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(state->FilenameSuffix);
+  FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
+  if (ParserParams != NULL)
+    ParserParams->makeClone(*state->ParserParameters);
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr MoleculeLoadAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  MoleculeLoadState *state = assert_cast<MoleculeLoadState*>(_state.get());
+
+  // get undo state for parser
+  enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(state->FilenameSuffix);
+  FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
+  if (ParserParams != NULL)
+    ParserParams = ParserParams->clone();
+  else
+    ParserParams = NULL;
+
+  // parse the file
+  boost::filesystem::ifstream input;
+  input.open(state->params.filename);
+  FormatParserStorage::getInstance().load(input, state->FilenameSuffix);
+  input.close();
+
+  // set file name of last molecule
+  MoleculeList::const_reverse_iterator iter = World::getInstance().getMolecules()->ListOfMolecules.rbegin();
+  (*iter)->SetNameFromFilename(state->FilenamePrefix.c_str());
+  (*iter)->setId(state->molId);
+  DoLog(0) && (Log() << Verbose(0) << "Chemical formula is " << (*iter)->getFormula() << std::endl);
+
+  return Action::state_ptr(
+      new MoleculeLoadState((*iter)->getId(),state->FilenamePrefix,state->FilenameSuffix,boost::shared_ptr<FormatParser_Parameters>(ParserParams),params)
+  );
 }
 

src/Actions/MoleculeAction/LoadAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
+#include "Parser/FormatParser_Parameters.hpp"
 
+#include <boost/shared_ptr.hpp>
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18 +20 @@
 #define paramreferences (filename)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (moleculeId_t)(std::string)(std::string)(boost::shared_ptr<FormatParser_Parameters>)
+#define statereferences (molId)(FilenamePrefix)(FilenameSuffix)(ParserParameters)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS