Changeset 3d078d for src/Actions/WorldAction

Timestamp:

Jul 21, 2010, 7:49:33 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

6d858c

Parents:

c538d1 (diff), be97a8 (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.

Message:

Merge branch 'stable' into Shapes

Location:

src/Actions/WorldAction

Files:

• ChangeBoxAction.cpp (modified) (1 diff)
• InputAction.cpp (modified) (2 diffs)

src/Actions/WorldAction/ChangeBoxAction.cpp

@@ -41 +41 @@
   if(dialog->display()) {
     DoLog(0) && (Log() << Verbose(0) << "Setting box domain to " << cell_size.getM() << endl);
+    World::getInstance().setDomain(cell_size.getM());
     delete dialog;
     return Action::success;

src/Actions/WorldAction/InputAction.cpp

@@ -38 +38 @@
   MoleculeListClass *molecules = World::getInstance().getMolecules();
   molecule *mol = NULL;
-  string filename;
+  std::string filename;
   std::ifstream test;
 
@@ -45 +45 @@
   if(dialog->display()) {
     DoLog(0) && (Log() << Verbose(0) << "Config file given." << endl);
-    std::string FilenamePrefix = filename.substr(0,filename.find('.'));
-    FormatParserStorage::getInstance().SetOutputPrefixForAll(FilenamePrefix);
-    DoLog(1) && (Log() << Verbose(1) << "Setting config file name prefix to " << FilenamePrefix << "." << endl);
-    test.open(filename.c_str());
-    if (test == NULL) {
-      DoLog(1) && (Log() << Verbose(1) << "Specified config file " << filename << " not found." << endl);
+    if (filename.find('.') != string::npos) {
+      std::string FilenamePrefix = filename.substr(0,filename.find_last_of('.'));
+      std::string FilenameSuffix = filename.substr(filename.find_last_of('.')+1, filename.length());
+      DoLog(1) && (Log() << Verbose(1) << "Setting config file name prefix to " << FilenamePrefix << "." << endl);
+      test.open(filename.c_str());
+      if (test == NULL) {
+        DoLog(1) && (Log() << Verbose(1) << "Specified config file " << filename << " not found." << endl);
+      } else {
+        DoLog(1) && (Log() << Verbose(1) << "Specified config file found, parsing ... ");
+        FormatParserStorage::getInstance().get((std::istream &)test, FilenameSuffix);
+        test.close();
+      }
+      FormatParserStorage::getInstance().SetOutputPrefixForAll(FilenamePrefix);
+      // set mol to first active molecule
+      if (molecules->ListOfMolecules.size() != 0) {
+        for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
+          if ((*ListRunner)->ActiveFlag) {
+            mol = *ListRunner;
+            break;
+          }
+      }
+      if (mol == NULL) {
+        mol = World::getInstance().createMolecule();
+        mol->ActiveFlag = true;
+        molecules->insert(mol);
+      }
+      mol->SetNameFromFilename(filename.substr(0,filename.find('.')).c_str());
     } else {
-      DoLog(1) && (Log() << Verbose(1) << "Specified config file found, parsing ... ");
-      FormatParserStorage::getInstance().getPcp().load(&test);
-      test.close();
+      DoeLog(1) && (eLog() << Verbose(1) << "Input file does not have a suffix, cannot recognize format." << endl);
     }
-    // set mol to first active molecule
-    if (molecules->ListOfMolecules.size() != 0) {
-      for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
-        if ((*ListRunner)->ActiveFlag) {
-          mol = *ListRunner;
-          break;
-        }
-    }
-    if (mol == NULL) {
-      mol = World::getInstance().createMolecule();
-      mol->ActiveFlag = true;
-      molecules->insert(mol);
-    }
-    mol->SetNameFromFilename(filename.c_str());
     delete dialog;
     return Action::success;