Changeset 194649

Timestamp:

Aug 20, 2010, 11:43:39 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

579a81

Parents:

ea2c76

Message:

Added class structure to represent thermostats

Location:

src

Files:

• Makefile.am (modified) (3 diffs)
• Thermostats/Berendsen.cpp (added)
• Thermostats/Berendsen.hpp (added)
• Thermostats/GaussianThermostat.cpp (added)
• Thermostats/GaussianThermostat.hpp (added)
• Thermostats/Langevin.cpp (added)
• Thermostats/Langevin.hpp (added)
• Thermostats/NoThermostat.cpp (added)
• Thermostats/NoThermostat.hpp (added)
• Thermostats/NoseHoover.cpp (added)
• Thermostats/NoseHoover.hpp (added)
• Thermostats/Thermostat.cpp (added)
• Thermostats/Thermostat.hpp (added)
• Thermostats/Woodcock.cpp (added)
• Thermostats/Woodcock.hpp (added)

src/Makefile.am

@@ -100 +100 @@
   Descriptors/MoleculePtrDescriptor.hpp \
   Descriptors/MoleculeSelectionDescriptor.cpp
-
+  
+THERMOSTATSOURCE = \
+  Thermostats/Berendsen.cpp \
+  Thermostats/GaussianThermostat.cpp \
+  Thermostats/Langevin.cpp \
+  Thermostats/NoseHoover.cpp \
+  Thermostats/NoThermostat.cpp \
+  Thermostats/Thermostat.cpp \
+  Thermostats/Woodcock.cpp
+
+THERMOSTATHEADER = \
+  Thermostats/Berendsen.hpp \
+  Thermostats/GaussianThermostat.hpp \
+  Thermostats/Langevin.hpp \
+  Thermostats/NoseHoover.hpp \
+  Thermostats/NoThermostat.hpp \
+  Thermostats/Thermostat.hpp \
+  Thermostats/Woodcock.hpp
 
 QTUIMOC_HEADER = UIElements/QT4/QTDialog.hpp \
@@ -153 +170 @@
   ${SHAPESOURCE} \
   ${DESCRIPTORSOURCE} \
+  ${THERMOSTATSOURCE} \
   ${TESSELATIONSOURCE} \
   bond.cpp \
@@ -190 +208 @@
   ${SHAPEHEADER} \
   ${DESCRIPTORHEADER} \
+  ${THERMOSTATHEADER} \
   ${TESSELATIONHEADER} \
   bond.hpp \