Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
|
Last change
on this file since 5fea7d was 56f73b, checked in by Frederik Heber <heber@…>, 14 years ago |
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Added config.h also to all header files, code check test ascertain this in the future.
- as we want to use config.h to pass stuff such as MEMDEBUG, NDEBUG,
LOG_OBSERVER, we have to make sure that it is present in each and every
file.
- split up CodeChecks/testsuite.at: each test has its own .at file.
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-
Property mode
set to
100644
|
|
File size:
1.3 KB
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| 1 | /*
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| 2 | * GaussianThermostat.hpp
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| 3 | *
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| 4 | * Created on: Aug 18, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef GAUSSIANTHERMOSTAT_HPP_
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| 9 | #define GAUSSIANTHERMOSTAT_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include "Thermostats/Thermostat.hpp"
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| 18 |
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| 19 | class config;
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| 20 |
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| 21 | class GaussianThermostat : public Thermostat
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| 22 | {
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| 23 | public:
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| 24 | GaussianThermostat(int ScaleTempStep);
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| 25 | GaussianThermostat();
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| 26 | virtual ~GaussianThermostat();
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| 27 |
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| 28 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
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| 29 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
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| 30 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
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| 31 |
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| 32 | double getE() const;
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| 33 | double getG() const;
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| 34 |
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| 35 | virtual std::string name();
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| 36 | virtual std::string writeParams();
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| 37 | private:
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| 38 | template <class ForwardIterator>
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| 39 | void init(unsigned int step,ForwardIterator begin, ForwardIterator end);
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| 40 | template <class ForwardIterator>
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| 41 | double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
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| 42 | double E,G;
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| 43 | int ScaleTempStep;
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| 44 | };
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| 45 |
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| 46 | template <>
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| 47 | struct ThermostatTraits<GaussianThermostat> : public ThermostatTraits<Thermostat>
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| 48 | {
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| 49 | virtual Thermostat *make(class ConfigFileBuffer * const fb);
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| 50 | virtual std::string getName();
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| 51 | static const char* name;
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| 52 | };
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| 53 |
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| 54 | #endif /* GAUSSIANTHERMOSTAT_HPP_ */
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