Changeset e97a44 for src/Parser
- Timestamp:
- Aug 6, 2010, 3:25:38 PM (15 years ago)
- 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:
- dddbfe
- Parents:
- 2204b0
- Location:
- src/Parser
- Files:
-
- 5 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Parser/ChangeTracker.cpp
r2204b0 re97a44 9 9 #include "Parser/ChangeTracker.hpp" 10 10 #include "Patterns/Singleton_impl.hpp" 11 11 #include "Helpers/Log.hpp" 12 #include "Helpers/Verbose.hpp" 12 13 13 14 /** … … 49 50 */ 50 51 void ChangeTracker::saveStatus() { 52 DoLog(0) && (Log() << Verbose(0) << "Saving changes." << std::endl); 51 53 if (hasChanged()) { 52 54 notifyAll(); -
src/Parser/MpqcParser.cpp
r2204b0 re97a44 12 12 #include "element.hpp" 13 13 #include "Helpers/Log.hpp" 14 #include "Helpers/Verbose.hpp" 15 #include "LinearAlgebra/Vector.hpp" 14 16 #include "periodentafel.hpp" 15 #include "LinearAlgebra/Vector.hpp"16 #include "Helpers/Verbose.hpp"17 17 #include "World.hpp" 18 18 … … 43 43 void MpqcParser::save(ostream *file) 44 44 { 45 DoLog(0) && (Log() << Verbose(0) << "Saving changes to MPQC ." << std::endl); 46 45 47 if (HessianPresent) 46 48 saveHessian(file); -
src/Parser/PcpParser.cpp
r2204b0 re97a44 15 15 #include "Helpers/Assert.hpp" 16 16 #include "Helpers/Log.hpp" 17 #include "Helpers/Verbose.hpp" 18 #include "LinearAlgebra/Matrix.hpp" 17 19 #include "molecule.hpp" 18 20 #include "PcpParser.hpp" 19 21 #include "periodentafel.hpp" 20 22 #include "ThermoStatContainer.hpp" 21 #include "Helpers/Verbose.hpp"22 23 #include "World.hpp" 23 #include "LinearAlgebra/Matrix.hpp"24 24 #include "Box.hpp" 25 25 … … 332 332 void PcpParser::save(std::ostream* file) 333 333 { 334 DoLog(0) && (Log() << Verbose(0) << "Saving changes to pcp." << std::endl); 335 334 336 const Matrix &domain = World::getInstance().getDomain().getM(); 335 337 class ThermoStatContainer *Thermostats = World::getInstance().getThermostats(); -
src/Parser/TremoloParser.cpp
r2204b0 re97a44 9 9 10 10 #include "Helpers/Assert.hpp" 11 #include "Helpers/Log.hpp" 12 #include "Helpers/Verbose.hpp" 11 13 #include "TremoloParser.hpp" 12 14 #include "World.hpp" … … 98 100 */ 99 101 void TremoloParser::save(ostream* file) { 102 DoLog(0) && (Log() << Verbose(0) << "Saving changes to tremolo." << std::endl); 103 100 104 vector<atom*>::iterator atomIt; 101 105 vector<string>::iterator it; -
src/Parser/XyzParser.cpp
r2204b0 re97a44 8 8 #include "Helpers/MemDebug.hpp" 9 9 10 #include "Helpers/Log.hpp" 11 #include "Helpers/Verbose.hpp" 10 12 #include "XyzParser.hpp" 11 13 #include "World.hpp" … … 57 59 */ 58 60 void XyzParser::save(ostream* file) { 61 DoLog(0) && (Log() << Verbose(0) << "Saving changes to xyz." << std::endl); 59 62 if (comment == "") { 60 63 time_t now = time((time_t *)NULL); // Get the system time and put it into 'now' as 'calender time'
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