Changeset a3fded for src/ConfigFileBuffer.cpp

Timestamp:

Jun 12, 2010, 1:12:51 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:

43dad6

Parents:

88104f

git-author:

Frederik Heber <heber@…> (06/12/10 13:05:12)

git-committer:

Frederik Heber <heber@…> (06/12/10 13:12:51)

Message:

New class ThermoStatContainer containing all parameters and changes to ConfigFileBuffer.

• include "bondgraph.hpp" replaced by forward declaration
• Hence, include missing in the following files: BondLengthTableAction.cpp, DepthFirstSearchAction.cpp, FragmentationAction.cpp, moleculelist.cpp, config.cpp
• ConfigFileBuffer changes:
  • new functions: Init/RemoveMapping(), InitFileBuffer() and RemoveBuffer()
  • new flag: MapAllocated states whether LineMapping is allocated
• new class ThermoStatContainer:
  • gets InitThermostats() and ParseThermostats() from config.cpp
  • all thermostat-related parameters moved from config thereto
• TrajectoryParticle(), config::Load() and molecule:Thermostats() adapted due to new Thermostats container.
• define MaxThermostats and enum thermostats moved from molecule.hpp to declaration of ThermoStatContainer

File:

• src/ConfigFileBuffer.cpp (modified) (6 diffs)

src/ConfigFileBuffer.cpp

@@ -59 +59 @@
 ConfigFileBuffer::ConfigFileBuffer(const char * const filename) : buffer(NULL), LineMapping(NULL), CurrentLine(0), NoLines(0)
 {
+  InitFileBuffer(filename);
+}
+
+void ConfigFileBuffer::InitFileBuffer(const char * const filename)
+{
   ifstream *file = NULL;
   char line[MAXSTRINGSIZE];
+
+  RemoveMapping();
 
   // prescan number of lines
@@ -102 +109 @@
   file->clear();
   delete(file);
+
+  InitMapping();
 }
 
@@ -108 +117 @@
 ConfigFileBuffer::~ConfigFileBuffer()
 {
-  for(int i=0;i<NoLines;++i)
-    delete[](buffer[i]);
-  delete[](buffer);
-  delete[](LineMapping);
+  RemoveBuffer();
+  RemoveMapping();
 }
 
@@ -122 +129 @@
   for (int i=0;i<NoLines;i++)
     LineMapping[i] = i;
+  MappingAllocated = true;
 }
+
+/** Remove allocated mapping.
+ */
+void ConfigFileBuffer::RemoveMapping()
+{
+  delete[](LineMapping);
+  MappingAllocated = false;
+}
+
+/** Remove allocated mapping.
+ */
+void ConfigFileBuffer::RemoveBuffer()
+{
+  for(int i=0;i<NoLines;++i)
+    delete[](buffer[i]);
+  delete[](buffer);
+}
+
 
 /** Creates a mapping for the \a *FileBuffer's lines containing the Ion_Type keyword such that they are sorted.
@@ -134 +160 @@
 {
   map<const char *, int, IonTypeCompare> IonTypeLineMap;
-  if (LineMapping == NULL) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "map pointer is NULL: " << LineMapping << endl);
-    performCriticalExit();
-    return;
+  if (!MappingAllocated) {
+    InitMapping();
   }
 
@@ -156 +180 @@
   }
 }
-