Changeset 43dad6 for src/ConfigFileBuffer.cpp

Timestamp:

Jun 12, 2010, 3:54:26 PM (16 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:

1b2d30

Parents:

a3fded

Message:

Introducing (but not yet incorporated) FormatParser specializations for MPQC and PCP config files.

• new modules MpqcParser.[ch]pp and PcpParser.[ch]pp.
• class MpqcParser:
  • just a skeleton so far
• class PcpParser:
  • load and save basically adapted from config::Load and config::Save.
  • new functions OutputAtoms() and OutputElements() from molecule::Output() and molecule::CheckOut().
  • ne function ParseThermostats() - as the parsing is specific to the format it should be handled by the FormatParser, not bz ThermoStatContainer.
  • most of the variables from config placed into struct to put them into groups (for later splitting up load&save into subfunctions).
• new overload ConfigFileBuffer::InitFileBuffer() accepting streams (FormatParser works on streams, config still with filenames).
• World: new member Thermostats which contains all thermostat parameters with getter function.
• ThermoStatContainer::ParseThermostats() moved over to PcpParser and re-introduced in config.
• atom::OutputArrayIndexed() now works on ostream, not ofstream.
• molecule::Output() adapted to ostream change.

File:

• src/ConfigFileBuffer.cpp (modified) (3 diffs)

src/ConfigFileBuffer.cpp

@@ -64 +64 @@
 void ConfigFileBuffer::InitFileBuffer(const char * const filename)
 {
-  ifstream *file = NULL;
+  ifstream *file= new ifstream(filename);
+  InitFileBuffer(file);
+}
+
+void ConfigFileBuffer::InitFileBuffer(istream *file)
+{
   char line[MAXSTRINGSIZE];
 
@@ -70 +75 @@
 
   // prescan number of lines
-  file= new ifstream(filename);
-  if (file == NULL) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "config file " << filename << " missing!" << endl);
+  if (file->fail()) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "config file missing!" << endl);
     return;
   }
@@ -104 +108 @@
   } while((!file->eof()) && (lines < NoLines));
   DoLog(1) && (Log() << Verbose(1) << lines-1 << " lines were read into the buffer." << endl);
-
-  // close and exit
-  file->close();
-  file->clear();
-  delete(file);
 
   InitMapping();