Changeset a9b86d for src/Fragmentation

Timestamp:

Oct 17, 2011, 8:17:51 PM (13 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:

9758f7

Parents:

5f61dde

git-author:

Frederik Heber <heber@…> (09/15/11 16:02:17)

git-committer:

Frederik Heber <heber@…> (10/17/11 20:17:51)

Message:

Split up modules parser.[ch]pp into one module per class.

• fixed inclusion of parser.hpp in some other files.
• for the moment we have to use libMolecuilderUI for joiner and analyzer.
• Removed inline definition from FixedDigitNumber().

Location:

src/Fragmentation

Files:

• EnergyMatrix.cpp (added)
• EnergyMatrix.hpp (added)
• ForceMatrix.cpp (added)
• ForceMatrix.hpp (added)
• HessianMatrix.cpp (added)
• HessianMatrix.hpp (added)
• KeySetsContainer.cpp (added)
• KeySetsContainer.hpp (added)
• Makefile.am (added)
• MatrixContainer.cpp (added)
• MatrixContainer.hpp (added)
• analyzer.cpp (modified) (1 diff)
• datacreator.cpp (modified) (1 diff)
• defs.hpp (added)
• helpers.cpp (added)
• helpers.hpp (added)
• joiner.cpp (modified) (1 diff)
• parser.cpp (deleted)
• parser.hpp (deleted)

src/Fragmentation/analyzer.cpp

@@ -28 +28 @@
 
 #include "datacreator.hpp"
-#include "parser.hpp"
 #include "Element/periodentafel.hpp"
+#include "Fragmentation/defs.hpp"
+#include "Fragmentation/EnergyMatrix.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
+#include "Fragmentation/helpers.hpp"
+#include "Fragmentation/HessianMatrix.hpp"
+#include "Fragmentation/KeySetsContainer.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"

src/Fragmentation/datacreator.cpp

@@ -30 +30 @@
 #include "Helpers/defs.hpp"
 #include "datacreator.hpp"
-#include "parser.hpp"
+#include "Fragmentation/EnergyMatrix.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
+#include "Fragmentation/HessianMatrix.hpp"
+#include "Fragmentation/KeySetsContainer.hpp"
 
 using namespace std;

src/Fragmentation/joiner.cpp

@@ -26 +26 @@
 
 #include "datacreator.hpp"
-#include "parser.hpp"
 #include "Element/periodentafel.hpp"
+#include "Fragmentation/defs.hpp"
+#include "Fragmentation/EnergyMatrix.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
+#include "Fragmentation/helpers.hpp"
+#include "Fragmentation/HessianMatrix.hpp"
+#include "Fragmentation/KeySetsContainer.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"