source: src/Thermostats/Thermostat.hpp@ 4a187d

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
Last change on this file since 4a187d 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
17class config;
18
19#include <string>
20#include <set>
21#include <vector>
22#include <list>
23#include "Atom/AtomSet.hpp"
24
25class ThermoStatContainer;
26
27class Thermostat
28{
29public:
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 *);
42protected:
43 ThermoStatContainer &getContainer();
44private:
45 ThermoStatContainer* container;
46};
47
48template <class Thermostat>
49struct ThermostatTraits;
50
51template <>
52struct 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_ */
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