Changeset 36166d
- Timestamp:
- Jul 2, 2010, 1:09:37 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:
- 986ed3
- Parents:
- 5ec8e3
- Location:
- src
- Files:
-
- 4 deleted
- 41 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/AnalysisAction/PairCorrelationAction.cpp
r5ec8e3 r36166d 12 12 #include "boundary.hpp" 13 13 #include "linkedcell.hpp" 14 #include "verbose.hpp" 14 15 #include "log.hpp" 15 16 #include "element.hpp" -
src/Actions/MoleculeAction/BondFileAction.cpp
r5ec8e3 r36166d 24 24 #include "config.hpp" 25 25 #include "defs.hpp" 26 #include "verbose.hpp" 26 27 #include "log.hpp" 27 28 #include "molecule.hpp" -
src/Actions/MoleculeAction/SuspendInWaterAction.cpp
r5ec8e3 r36166d 22 22 #include "boundary.hpp" 23 23 #include "config.hpp" 24 #include "verbose.hpp" 24 25 #include "log.hpp" 25 26 #include "config.hpp" -
src/ConfigFileBuffer.cpp
r5ec8e3 r36166d 9 9 #include "helpers.hpp" 10 10 #include "lists.hpp" 11 #include "verbose.hpp" 11 12 #include "log.hpp" 12 13 #include "World.hpp" -
src/Parser/PcpParser.cpp
r5ec8e3 r36166d 7 7 8 8 #include <iostream> 9 #include <iomanip> 9 10 10 11 #include "atom.hpp" -
src/UIElements/Dialog.cpp
r5ec8e3 r36166d 10 10 #include "Dialog.hpp" 11 11 12 #include "verbose.hpp" 12 13 #include "atom.hpp" 13 14 #include "element.hpp" -
src/UIElements/QT4/QTMainWindow.cpp
r5ec8e3 r36166d 21 21 #include "atom.hpp" 22 22 #include "molecule.hpp" 23 #include "verbose.hpp" 23 24 #include "Actions/Action.hpp" 24 25 #include "Actions/ActionRegistry.hpp" -
src/analysis_bonds.cpp
r5ec8e3 r36166d 13 13 #include "element.hpp" 14 14 #include "info.hpp" 15 #include "verbose.hpp" 15 16 #include "log.hpp" 16 17 #include "molecule.hpp" -
src/analysis_correlation.cpp
r5ec8e3 r36166d 9 9 10 10 #include <iostream> 11 #include <iomanip> 11 12 12 13 #include "analysis_correlation.hpp" -
src/analysis_correlation.hpp
r5ec8e3 r36166d 26 26 27 27 #include "atom.hpp" 28 #include "verbose.hpp" 28 29 29 30 /****************************************** forward declarations *****************************/ -
src/analyzer.cpp
r5ec8e3 r36166d 14 14 #include "datacreator.hpp" 15 15 #include "helpers.hpp" 16 #include "memoryallocator.hpp"17 16 #include "parser.hpp" 18 17 #include "periodentafel.hpp" 18 #include "verbose.hpp" 19 19 20 20 // include config.h -
src/atom.cpp
r5ec8e3 r36166d 12 12 #include "element.hpp" 13 13 #include "lists.hpp" 14 #include "memoryallocator.hpp"15 14 #include "parser.hpp" 16 15 #include "vector.hpp" … … 18 17 #include "molecule.hpp" 19 18 #include "Shapes/Shape.hpp" 19 20 #include <iomanip> 20 21 21 22 /************************************* Functions for class atom *************************************/ -
src/atom_graphnodeinfo.cpp
r5ec8e3 r36166d 9 9 10 10 #include "atom_graphnodeinfo.hpp" 11 #include "memoryallocator.hpp"12 11 13 12 /** Constructor of class GraphNodeInfo. -
src/atom_particleinfo.cpp
r5ec8e3 r36166d 9 9 10 10 #include "atom_particleinfo.hpp" 11 #include "memoryallocator.hpp"12 11 13 12 /** Constructor of ParticleInfo. -
src/bond.cpp
r5ec8e3 r36166d 7 7 #include "Helpers/MemDebug.hpp" 8 8 9 #include "verbose.hpp" 9 10 #include "atom.hpp" 10 11 #include "bond.hpp" -
src/bondgraph.cpp
r5ec8e3 r36166d 15 15 #include "element.hpp" 16 16 #include "info.hpp" 17 #include "verbose.hpp" 17 18 #include "log.hpp" 18 19 #include "molecule.hpp" -
src/boundary.cpp
r5ec8e3 r36166d 15 15 #include "info.hpp" 16 16 #include "linkedcell.hpp" 17 #include "verbose.hpp" 17 18 #include "log.hpp" 18 #include "memoryallocator.hpp"19 19 #include "molecule.hpp" 20 20 #include "tesselation.hpp" … … 24 24 #include "Matrix.hpp" 25 25 #include "Box.hpp" 26 27 #include <iomanip> 26 28 27 29 #include<gsl/gsl_poly.h> -
src/builder.cpp
r5ec8e3 r36166d 60 60 #include "config.hpp" 61 61 #include "log.hpp" 62 #include "memoryusageobserver.hpp"63 62 #include "molecule.hpp" 64 63 #include "periodentafel.hpp" -
src/config.cpp
r5ec8e3 r36166d 19 19 #include "info.hpp" 20 20 #include "lists.hpp" 21 #include "verbose.hpp" 21 22 #include "log.hpp" 22 23 #include "molecule.hpp" 23 #include "memoryallocator.hpp"24 24 #include "molecule.hpp" 25 25 #include "periodentafel.hpp" -
src/datacreator.cpp
r5ec8e3 r36166d 12 12 #include "helpers.hpp" 13 13 #include "parser.hpp" 14 #include "verbose.hpp" 15 16 #include <iomanip> 14 17 15 18 //=========================== FUNCTIONS============================ -
src/graph.cpp
r5ec8e3 r36166d 13 13 #include "config.hpp" 14 14 #include "graph.hpp" 15 #include "verbose.hpp" 15 16 #include "log.hpp" 16 17 #include "molecule.hpp" -
src/helpers.cpp
r5ec8e3 r36166d 8 8 #include "helpers.hpp" 9 9 #include "Helpers/fast_functions.hpp" 10 #include "verbose.hpp" 10 11 #include "log.hpp" 11 #include "memoryusageobserver.hpp"12 12 13 13 /********************************************** helpful functions *********************************/ -
src/helpers.hpp
r5ec8e3 r36166d 20 20 #include "defs.hpp" 21 21 #include "log.hpp" 22 #include "memoryallocator.hpp"23 22 24 23 /********************************************** definitions *********************************/ -
src/joiner.cpp
r5ec8e3 r36166d 14 14 #include "datacreator.hpp" 15 15 #include "helpers.hpp" 16 #include "memoryallocator.hpp"17 16 #include "parser.hpp" 18 17 #include "periodentafel.hpp" 18 #include "verbose.hpp" 19 19 20 20 //============================== MAIN ============================= -
src/linkedcell.cpp
r5ec8e3 r36166d 10 10 #include "helpers.hpp" 11 11 #include "linkedcell.hpp" 12 #include "verbose.hpp" 12 13 #include "log.hpp" 13 14 #include "molecule.hpp" -
src/molecule.cpp
r5ec8e3 r36166d 23 23 #include "log.hpp" 24 24 #include "molecule.hpp" 25 #include "memoryallocator.hpp" 25 26 26 #include "periodentafel.hpp" 27 27 #include "stackclass.hpp" -
src/molecule.hpp
r5ec8e3 r36166d 31 31 #include "types.hpp" 32 32 #include "graph.hpp" 33 #include "stackclass.hpp"34 33 #include "tesselation.hpp" 35 34 #include "Patterns/Observer.hpp" … … 54 53 class Vector; 55 54 class Shape; 55 template <class> class StackClass; 56 56 57 57 /******************************** Some definitions for easier reading **********************************/ -
src/molecule_dynamics.cpp
r5ec8e3 r36166d 13 13 #include "element.hpp" 14 14 #include "info.hpp" 15 #include "verbose.hpp" 15 16 #include "log.hpp" 16 #include "memoryallocator.hpp"17 17 #include "molecule.hpp" 18 18 #include "parser.hpp" -
src/molecule_fragmentation.cpp
r5ec8e3 r36166d 17 17 #include "helpers.hpp" 18 18 #include "lists.hpp" 19 #include "verbose.hpp" 19 20 #include "log.hpp" 20 #include "memoryallocator.hpp"21 21 #include "molecule.hpp" 22 22 #include "periodentafel.hpp" … … 24 24 #include "Matrix.hpp" 25 25 #include "Box.hpp" 26 #include "stackclass.hpp" 26 27 27 28 /************************************* Functions for class molecule *********************************/ -
src/molecule_geometry.cpp
r5ec8e3 r36166d 14 14 #include "helpers.hpp" 15 15 #include "leastsquaremin.hpp" 16 #include "verbose.hpp" 16 17 #include "log.hpp" 17 #include "memoryallocator.hpp"18 18 #include "molecule.hpp" 19 19 #include "World.hpp" -
src/molecule_graph.cpp
r5ec8e3 r36166d 18 18 #include "linkedcell.hpp" 19 19 #include "lists.hpp" 20 #include "verbose.hpp" 20 21 #include "log.hpp" 21 #include "memoryallocator.hpp"22 22 #include "molecule.hpp" 23 23 #include "World.hpp" … … 26 26 #include "Matrix.hpp" 27 27 #include "Box.hpp" 28 28 #include "stackclass.hpp" 29 29 30 30 struct BFSAccounting -
src/molecule_pointcloud.cpp
r5ec8e3 r36166d 11 11 #include "config.hpp" 12 12 #include "info.hpp" 13 #include "memoryallocator.hpp"14 13 #include "molecule.hpp" 15 14 -
src/moleculelist.cpp
r5ec8e3 r36166d 19 19 #include "linkedcell.hpp" 20 20 #include "lists.hpp" 21 #include "verbose.hpp" 21 22 #include "log.hpp" 22 23 #include "molecule.hpp" 23 #include "memoryallocator.hpp"24 24 #include "periodentafel.hpp" 25 25 #include "Helpers/Assert.hpp" 26 26 #include "Matrix.hpp" 27 27 #include "Box.hpp" 28 #include "stackclass.hpp" 28 29 29 30 #include "Helpers/Assert.hpp" -
src/parser.cpp
r5ec8e3 r36166d 12 12 13 13 #include "helpers.hpp" 14 #include "memoryallocator.hpp"15 14 #include "parser.hpp" 15 #include "verbose.hpp" 16 16 17 17 // include config.h -
src/stackclass.hpp
r5ec8e3 r36166d 12 12 13 13 #include "verbose.hpp" 14 #include " memoryallocator.hpp"14 #include "log.hpp" 15 15 16 16 /****************************************** forward declarations *****************************/ -
src/tesselation.cpp
r5ec8e3 r36166d 9 9 10 10 #include <fstream> 11 #include <iomanip> 11 12 12 13 #include "helpers.hpp" -
src/triangleintersectionlist.cpp
r5ec8e3 r36166d 16 16 #include "tesselation.hpp" 17 17 #include "vector.hpp" 18 #include "verbose.hpp" 18 19 19 20 /** Constructor for class TriangleIntersectionList. -
src/unittests/ActOnAllUnitTest.cpp
r5ec8e3 r36166d 14 14 #include "../test/ActOnAlltest.hpp" 15 15 #include "ActOnAllUnitTest.hpp" 16 #include "memoryallocator.hpp"17 16 #include "vector.hpp" 18 17 -
src/unittests/Makefile.am
r5ec8e3 r36166d 31 31 LogUnitTest \ 32 32 manipulateAtomsTest \ 33 MemoryUsageObserverUnitTest \34 MemoryAllocatorUnitTest \35 33 MoleculeDescriptorTest \ 36 34 ObserverTest \ … … 77 75 logunittest.cpp \ 78 76 manipulateAtomsTest.cpp \ 79 memoryallocatorunittest.cpp \80 memoryusageobserverunittest.cpp \81 77 MoleculeDescriptorTest.cpp \ 82 78 ObserverTest.cpp \ … … 114 110 logunittest.hpp \ 115 111 manipulateAtomsTest.hpp \ 116 memoryallocatorunittest.hpp \117 memoryusageobserverunittest.hpp \118 112 MoleculeDescriptorTest.hpp \ 119 113 periodentafelTest.hpp \ … … 191 185 manipulateAtomsTest_LDADD = ${ALLLIBS} 192 186 193 MemoryAllocatorUnitTest_SOURCES = UnitTestMain.cpp ../memoryallocator.hpp ../memoryallocator.cpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp memoryallocatorunittest.cpp memoryallocatorunittest.hpp194 MemoryAllocatorUnitTest_LDADD = ${ALLLIBS}195 196 MemoryUsageObserverUnitTest_SOURCES = UnitTestMain.cpp ../memoryallocator.hpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp memoryusageobserverunittest.cpp memoryusageobserverunittest.hpp197 MemoryUsageObserverUnitTest_LDADD = ${ALLLIBS}198 199 187 MoleculeDescriptorTest_SOURCES = UnitTestMain.cpp MoleculeDescriptorTest.cpp MoleculeDescriptorTest.hpp 200 188 MoleculeDescriptorTest_LDADD = ${ALLLIBS} … … 230 218 Tesselation_InOutsideUnitTest_LDADD = ${ALLLIBS} 231 219 232 TestRunner_SOURCES = TestRunnerMain.cpp ../memoryallocator.hpp ../memoryallocator.cpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp$(TESTSOURCES) $(TESTHEADERS)220 TestRunner_SOURCES = TestRunnerMain.cpp $(TESTSOURCES) $(TESTHEADERS) 233 221 TestRunner_LDADD = ${ALLLIBS} 234 222 -
src/unittests/tesselation_insideoutsideunittest.cpp
r5ec8e3 r36166d 17 17 #include "tesselation.hpp" 18 18 #include "tesselation_insideoutsideunittest.hpp" 19 #include "verbose.hpp" 19 20 20 21 #ifdef HAVE_TESTRUNNER -
src/unittests/vectorunittest.cpp
r5ec8e3 r36166d 15 15 #include "defs.hpp" 16 16 #include "log.hpp" 17 #include "memoryusageobserver.hpp"18 17 #include "vector.hpp" 19 18 #include "vector_ops.hpp"
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