Changeset f10b0c for src/Actions/WorldAction

Timestamp:

Jun 11, 2012, 9:53:19 AM (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:

95f965

Parents:

b9c69d

git-author:

Michael Ankele <ankele@…> (04/24/12 13:55:16)

git-committer:

Frederik Heber <heber@…> (06/11/12 09:53:19)

Message:

disastrously big and ugly commit

• using new Parameter<T> classes:
  • Actions
  • Queries (all UIs)

• TODO:
  • actions crash cause Value is unset
  • no query<BoxVector>

Location:

src/Actions/WorldAction

Files:

• AddEmptyBoundaryAction.cpp (modified) (4 diffs)
• CenterInBoxAction.cpp (modified) (2 diffs)
• ChangeBoxAction.cpp (modified) (2 diffs)
• InputAction.cpp (modified) (3 diffs)
• OutputAction.cpp (modified) (2 diffs)
• RepeatBoxAction.cpp (modified) (2 diffs)
• ScaleBoxAction.cpp (modified) (6 diffs)
• SetBoundaryConditionsAction.cpp (modified) (2 diffs)
• SetDefaultNameAction.cpp (modified) (2 diffs)
• SetWorldTimeAction.cpp (modified) (2 diffs)

src/Actions/WorldAction/AddEmptyBoundaryAction.cpp

@@ -77 +77 @@
     for (int i=0;i<NDIM;i++) {
       j += i+1;
-      cell_size[j] = (Max[i]-Min[i]+2.*params.boundary[i]);
+      cell_size[j] = (Max[i]-Min[i]+2.*params.boundary.get()[i]);
     }
     World::getInstance().setDomain(cell_size);
@@ -86 +86 @@
         AtomRunner != AllAtoms.end();
         ++AtomRunner)
-      *(*AtomRunner) -= Min - params.boundary;
+      *(*AtomRunner) -= Min - params.boundary.get();
 
     // give final box size
@@ -125 +125 @@
       AtomRunner != AllAtoms.end();
       ++AtomRunner)
-    *(*AtomRunner) += state->Min - state->params.boundary;
+    *(*AtomRunner) += state->Min - state->params.boundary.get();
 
   return Action::state_ptr(_state);
@@ -143 +143 @@
       AtomRunner != AllAtoms.end();
       ++AtomRunner)
-    *(*AtomRunner) -= state->Min - state->params.boundary;
+    *(*AtomRunner) -= state->Min - state->params.boundary.get();
 
   return Action::state_ptr(_state);

src/Actions/WorldAction/CenterInBoxAction.cpp

@@ -69 +69 @@
 
   // set new domain
-  World::getInstance().setDomain(params.cell_size.getM());
+  World::getInstance().setDomain(params.cell_size.get().getM());
 
   // center atoms
@@ -125 +125 @@
 
   // set new domain
-  World::getInstance().setDomain(state->params.cell_size.getM());
+  World::getInstance().setDomain(state->params.cell_size.get().getM());
 
   // center atoms

src/Actions/WorldAction/ChangeBoxAction.cpp

@@ -50 +50 @@
   oa << matrix;
 
-  World::getInstance().setDomain(params.cell_size.getM()); // this is needed as only this function is OBSERVEd.
+  World::getInstance().setDomain(params.cell_size.get().getM()); // this is needed as only this function is OBSERVEd.
 
   // give final box size
@@ -82 +82 @@
 
 Action::state_ptr WorldChangeBoxAction::performRedo(Action::state_ptr _state){
-  World::getInstance().setDomain(params.cell_size.getM()); // this is needed as only this function is OBSERVEd.
+  World::getInstance().setDomain(params.cell_size.get().getM()); // this is needed as only this function is OBSERVEd.
 
   // give final box size

src/Actions/WorldAction/InputAction.cpp

@@ -46 +46 @@
   FormatParserStorage &parsers = FormatParserStorage::getInstance();
 
-  LOG(0, "Config file given " << params.filename << ".");
+  LOG(0, "Config file given " << params.filename.get() << ".");
   // using the filename as prefix for all parsers
   std::string FilenameSuffix;
   std::string FilenamePrefix;
-  if (params.filename.has_filename()) {
+  if (params.filename.get().has_filename()) {
     // get suffix
 #if BOOST_VERSION >= 104600
-    FilenameSuffix = params.filename.extension().string().substr(1); // remove the prefixed "."
-    FilenamePrefix = params.filename.stem().string();
+    FilenameSuffix = params.filename.get().extension().string().substr(1); // remove the prefixed "."
+    FilenamePrefix = params.filename.get().stem().string();
 #else
-    FilenameSuffix = params.filename.extension().substr(1); // remove the prefixed "."
-    FilenamePrefix = params.filename.stem();
+    FilenameSuffix = params.filename.get().extension().substr(1); // remove the prefixed "."
+    FilenamePrefix = params.filename.get().stem();
 #endif
     LOG(1, "Setting config file name prefix to " << FilenamePrefix << ".");
@@ -67 +67 @@
 
   // parsing file if present
-  if (!boost::filesystem::exists(params.filename)) {
-    LOG(1, "Specified config file " << params.filename << " not found.");
+  if (!boost::filesystem::exists(params.filename.get())) {
+    LOG(1, "Specified config file " << params.filename.get() << " not found.");
     // DONT FAIL: it's just empty and we use the name. // return Action::failure;
     // nonetheless, add to output formats
@@ -76 +76 @@
 
     // parse the file
-    test.open(params.filename);
+    test.open(params.filename.get());
     parsers.load(test, FilenameSuffix);
     parsers.setOutputFormat( parsers.getTypeFromSuffix(FilenameSuffix) );

src/Actions/WorldAction/OutputAction.cpp

@@ -39 +39 @@
 /** =========== define the function ====================== */
 Action::state_ptr WorldOutputAction::performCall() {
-  LOG(1, "Storing world to file " << params.filename << ".");
+  LOG(1, "Storing world to file " << params.filename.get() << ".");
 
   // extract suffix
   std::string FilenameSuffix;
   std::string FilenamePrefix;
-  if (params.filename.has_filename()) {
+  if (params.filename.get().has_filename()) {
     // get suffix
 #if BOOST_VERSION >= 104600
-    FilenameSuffix = params.filename.extension().string().substr(1); // remove the prefixed "."
-    FilenamePrefix = params.filename.stem().string();
+    FilenameSuffix = params.filename.get().extension().string().substr(1); // remove the prefixed "."
+    FilenamePrefix = params.filename.get().stem().string();
 #else
-    FilenameSuffix = params.filename.extension().substr(1); // remove the prefixed "."
-    FilenamePrefix = params.filename.stem();
+    FilenameSuffix = params.filename.get().extension().substr(1); // remove the prefixed "."
+    FilenamePrefix = params.filename.get().stem();
 #endif
   } else {
@@ -61 +61 @@
   // parse the file
   boost::filesystem::ofstream output;
-  output.open(params.filename);
+  output.open(params.filename.get());
   if (!output.fail()) {
     FormatParserStorage::getInstance().saveWorld(output, FilenameSuffix);
   } else {
-    ELOG(1, "Could not open file " << params.filename << ".");
+    ELOG(1, "Could not open file " << params.filename.get() << ".");
   }
   output.close();

src/Actions/WorldAction/RepeatBoxAction.cpp

@@ -109 +109 @@
   WorldRepeatBoxState *undostate = new WorldRepeatBoxState(olddomain, oldmolecules, params);
 
-  repeatMoleculesinDomain(params.Repeater, AllMolecules);
+  repeatMoleculesinDomain(params.Repeater.get(), AllMolecules);
 
   // give final box size
@@ -151 +151 @@
       ++iter)
     originalmolecules.push_back(*iter);
-  repeatMoleculesinDomain(state->params.Repeater, originalmolecules);
+  repeatMoleculesinDomain(state->params.Repeater.get(), originalmolecules);
 
   // give final box size

src/Actions/WorldAction/ScaleBoxAction.cpp

@@ -44 +44 @@
   // scale atoms
   for (int i=0;i<NDIM;i++)
-    x[i] = params.Scaler[i];
+    x[i] = params.Scaler.get()[i];
   std::vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
   for(std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
@@ -54 +54 @@
   RealSpaceMatrix scale;
   for (int i=0;i<NDIM;i++) {
-    scale.at(i,i) = params.Scaler[i];
+    scale.at(i,i) = params.Scaler.get()[i];
   }
   M *= scale;
@@ -74 +74 @@
   double x[NDIM];
   for (int i=0;i<NDIM;i++)
-    x[i] = 1./state->params.Scaler[i];
+    x[i] = 1./state->params.Scaler.get()[i];
   vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
   for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
@@ -84 +84 @@
   RealSpaceMatrix scale;
   for (int i=0;i<NDIM;i++) {
-    scale.at(i,i) = 1./state->params.Scaler[i];
+    scale.at(i,i) = 1./state->params.Scaler.get()[i];
   }
   M *= scale;
@@ -101 +101 @@
   double x[NDIM];
   for (int i=0;i<NDIM;i++)
-    x[i] = state->params.Scaler[i];
+    x[i] = state->params.Scaler.get()[i];
   vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
   for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
@@ -111 +111 @@
   RealSpaceMatrix scale;
   for (int i=0;i<NDIM;i++) {
-    scale.at(i,i) = state->params.Scaler[i];
+    scale.at(i,i) = state->params.Scaler.get()[i];
   }
   M *= scale;

src/Actions/WorldAction/SetBoundaryConditionsAction.cpp

@@ -52 +52 @@
 
   // set conditions
-  World::getInstance().getDomain().setConditions(params.newconditions);
+  World::getInstance().getDomain().setConditions(params.newconditions.get());
 
   LOG(0, "STATUS: Boundary conditions are now " << World::getInstance().getDomain().getConditionNames() << ".");
@@ -72 +72 @@
 
   // set again conditions
-  World::getInstance().getDomain().setConditions(state->params.newconditions);
+  World::getInstance().getDomain().setConditions(state->params.newconditions.get());
 
   LOG(0, "STATUS: Boundary conditions are again " << World::getInstance().getDomain().getConditionNames() << ".");

src/Actions/WorldAction/SetDefaultNameAction.cpp

@@ -40 +40 @@
   WorldSetDefaultNameState *UndoState = new WorldSetDefaultNameState(Worldsdefaultname, params);
 
-  World::getInstance().setDefaultName(params.newname);
+  World::getInstance().setDefaultName(params.newname.get());
   LOG(0, "Default name of new molecules set to " << World::getInstance().getDefaultName() << ".");
   return Action::state_ptr(UndoState);
@@ -57 +57 @@
   WorldSetDefaultNameState *state = assert_cast<WorldSetDefaultNameState*>(_state.get());
 
-  World::getInstance().setDefaultName(state->params.newname);
+  World::getInstance().setDefaultName(state->params.newname.get());
   LOG(0, "Default name of new molecules set to " << World::getInstance().getDefaultName() << ".");
 

src/Actions/WorldAction/SetWorldTimeAction.cpp

@@ -41 +41 @@
   WorldSetWorldTimeState *UndoState = new WorldSetWorldTimeState(oldtime, params);
 
-  WorldTime::getInstance().setTime(params.newtime);
+  WorldTime::getInstance().setTime(params.newtime.get());
   LOG(0, "Current time step is now: " << WorldTime::getTime() << ".");
   return Action::state_ptr(UndoState);
@@ -58 +58 @@
   WorldSetWorldTimeState *state = assert_cast<WorldSetWorldTimeState*>(_state.get());
 
-  WorldTime::getInstance().setTime(state->params.newtime);
+  WorldTime::getInstance().setTime(state->params.newtime.get());
   LOG(0, "Current time step is now: " << WorldTime::getTime() << ".");