Changeset 1b2d30 for src/Parser/MpqcParser.hpp

Timestamp:

Jun 12, 2010, 10:19:48 PM (15 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:

55240c4

Parents:

43dad6

git-author:

Frederik Heber <heber@…> (06/12/10 21:59:36)

git-committer:

Frederik Heber <heber@…> (06/12/10 22:19:48)

Message:

Extended PcpParser, completed MpqcParser.

• BUGFIX: ConfigFileBuffer::InitFileBuffer() did not clear istream before re-use.
• class PcpParser
  • operator== - compares every variable by ASSERTs.
  • constructor initializes variables all to sensible values.
• class MpqcParser
  • new function save() - calls either SaveHessian() or Save() according to flag HessianPresent.
  • new functions SaveHessian() and Save() which contain both parts of config::SaveMPQC().
  • no function load() - this functionality has not been present and is not needed right away.
• Extended ParserUnitTest
  • new test case readwritePcpTest() - load from static string, store, load again and compare both.
  • new test case writeMpqcTest() - write a state of the world and compare to one from static string.
  • all static strings have been made static and set before all functions.
  • new string containing an example pcp config file.
  • we check whether hydrogen and oxygen are known to the world as we test with these two elements.
• atom::OutputMPQCLine() - now takes ostream instead of ofstream.
• config::SaveMPQC() - adapted accordingly (cast is necessary)

File:

• src/Parser/MpqcParser.hpp (modified) (1 diff)

src/Parser/MpqcParser.hpp

@@ -23 +23 @@
   void save(std::ostream* file);
 
+  void setHessian(bool hessian);
 
 private:
-}
+  // whether output with computing hessian is desired.
+  bool HessianPresent;
+
+  void saveSimple(std::ostream *file);
+  void saveHessian(std::ostream *file);
+};
 
 #endif /* MPQCPARSER_HPP_ */