Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
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
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4464ef was 6f0841, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Shifted all modules related to atoms into own subfolder src/Atom/
- also created own convenience library for this. This makes unit testing on
list containing TesselPoint or atom a lot easier.
- shifted TesselPoint to src/Atom from src/Tesselation and adapted include's.
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * Thermostat.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Aug 18, 2010
|
|---|
| 5 | * Author: crueger
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef THERMOSTAT_HPP_
|
|---|
| 9 | #define THERMOSTAT_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 |
|
|---|
| 17 | class config;
|
|---|
| 18 |
|
|---|
| 19 | #include <string>
|
|---|
| 20 | #include <set>
|
|---|
| 21 | #include <vector>
|
|---|
| 22 | #include <list>
|
|---|
| 23 | #include "Atom/AtomSet.hpp"
|
|---|
| 24 |
|
|---|
| 25 | class ThermoStatContainer;
|
|---|
| 26 |
|
|---|
| 27 | class Thermostat
|
|---|
| 28 | {
|
|---|
| 29 | public:
|
|---|
| 30 | Thermostat();
|
|---|
| 31 | virtual ~Thermostat();
|
|---|
| 32 |
|
|---|
| 33 | // cannot template this, because we need virtual functions
|
|---|
| 34 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms)=0;
|
|---|
| 35 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms)=0;
|
|---|
| 36 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms)=0;
|
|---|
| 37 |
|
|---|
| 38 | virtual std::string name()=0;
|
|---|
| 39 |
|
|---|
| 40 | virtual std::string writeParams()=0;
|
|---|
| 41 | void addToContainer(ThermoStatContainer *);
|
|---|
| 42 | protected:
|
|---|
| 43 | ThermoStatContainer &getContainer();
|
|---|
| 44 | private:
|
|---|
| 45 | ThermoStatContainer* container;
|
|---|
| 46 | };
|
|---|
| 47 |
|
|---|
| 48 | template <class Thermostat>
|
|---|
| 49 | struct ThermostatTraits;
|
|---|
| 50 |
|
|---|
| 51 | template <>
|
|---|
| 52 | struct ThermostatTraits<Thermostat>{
|
|---|
| 53 | virtual Thermostat *make(class ConfigFileBuffer * const fb)=0;
|
|---|
| 54 | virtual std::string getName();
|
|---|
| 55 | static const char* name;
|
|---|
| 56 | };
|
|---|
| 57 |
|
|---|
| 58 | #endif /* THERMOSTAT_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
