Changeset 6f5dfe for src/Actions/WorldAction

Timestamp:

Oct 22, 2010, 4:13:36 PM (14 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:

bd2390, db7cb0

Parents:

e4decc

Message:

Added boost::filesystem usage for input files.

• parameters for Action input now have type boost::filesystem.
• rewritten Actions to use boost::filesystems
• in the progress of writing FileQtQuery to present a file dialog.

Location:

src/Actions/WorldAction

Files:

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

src/Actions/WorldAction/InputAction.cpp

@@ -30 +30 @@
 #include <string>
 
+#include <boost/filesystem/fstream.hpp>
+
 using namespace std;
 
@@ -39 +41 @@
 /** =========== define the function ====================== */
 Action::state_ptr WorldInputAction::performCall() {
-  MoleculeListClass *molecules = World::getInstance().getMolecules();
-  molecule *mol = NULL;
-  std::ifstream test;
+//  MoleculeListClass *molecules = World::getInstance().getMolecules();
+//  molecule *mol = NULL;
+  boost::filesystem::ifstream test;
 
   // obtain information
   getParametersfromValueStorage();
 
-  DoLog(0) && (Log() << Verbose(0) << "Config file given." << endl);
-  if (params.filename.find('.') != string::npos) {
-    std::string FilenamePrefix = params.filename.substr(0,params.filename.find_last_of('.'));
-    std::string FilenameSuffix = params.filename.substr(params.filename.find_last_of('.')+1, params.filename.length());
-    DoLog(1) && (Log() << Verbose(1) << "Setting config file name prefix to " << FilenamePrefix << "." << endl);
-    test.open(params.filename.c_str());
-    if (test == NULL) {
-      DoLog(1) && (Log() << Verbose(1) << "Specified config file " << params.filename << " not found." << endl);
+  DoLog(0) && (Log() << Verbose(0) << "Config file given " << params.filename << "." << endl);
+  if (!boost::filesystem::exists(params.filename)) {
+    DoLog(1) && (Log() << Verbose(1) << "Specified config file " << params.filename << " not found." << endl);
+    return Action::failure;
+  } else {
+    DoLog(1) && (Log() << Verbose(1) << "Specified config file found, parsing ... ");
+    if (params.filename.has_filename()) {
+      // get suffix
+      std::string FilenameSuffix = params.filename.extension();
+      std::string FilenamePrefix = params.filename.stem();
+      DoLog(1) && (Log() << Verbose(1) << "Setting config file name prefix to " << FilenamePrefix << "." << endl);
+      FormatParserStorage::getInstance().SetOutputPrefixForAll(FilenamePrefix);
+
+      // parse the file
+      test.open(params.filename);
+      FormatParserStorage::getInstance().get(test, FilenameSuffix);
+      test.close();
+//
+//      // 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(params.filename.substr(0,params.filename.find('.')).c_str());
+      return Action::success;
     } else {
-      DoLog(1) && (Log() << Verbose(1) << "Specified config file found, parsing ... ");
-      FormatParserStorage::getInstance().get((std::istream &)test, FilenameSuffix);
-      test.close();
+      DoeLog(1) && (eLog() << Verbose(1) << "Input file does not have a suffix, cannot recognize format." << endl);
+      return Action::failure;
     }
-    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(params.filename.substr(0,params.filename.find('.')).c_str());
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Input file does not have a suffix, cannot recognize format." << endl);
   }
-  return Action::success;
 }
 

src/Actions/WorldAction/InputAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
-
+#include <boost/filesystem.hpp>
 
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required
-#define paramtypes (std::string)
+#define paramtypes (boost::filesystem::path)
 #define paramtokens (WorldInputAction::NAME)
 #define paramreferences (filename)