source: src/ThermoStatContainer.cpp@ 3e4162

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 Candidate_v1.7.0 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 3e4162 was bf3817, checked in by Frederik Heber <heber@…>, 15 years ago

Added ifdef HAVE_CONFIG and config.h include to each and every cpp file.

  • is now topmost in front of MemDebug.hpp (and any other).
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * ThermoStatContainer.cpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13#include "Helpers/MemDebug.hpp"
14
15#include <cstring>
16
17#include "ConfigFileBuffer.hpp"
18#include "config.hpp"
19#include "Helpers/Log.hpp"
20#include "ThermoStatContainer.hpp"
21#include "Helpers/Verbose.hpp"
22
23/** Constructor for class ThermoStatContainer.
24 *
25 */
26ThermoStatContainer::ThermoStatContainer() :
27 Thermostat(4),
28 ThermostatImplemented(NULL),
29 ThermostatNames(NULL),
30 TempFrequency(2.5),
31 alpha(0.),
32 HooverMass(0.),
33 TargetTemp(0.00095004455),
34 ScaleTempStep(25)
35{
36 ThermostatImplemented = new int[MaxThermostats];
37 ThermostatNames = new char *[MaxThermostats];
38 for (int j=0;j<MaxThermostats;j++)
39 ThermostatNames[j] = new char[12];
40
41 strcpy(ThermostatNames[0],"None");
42 ThermostatImplemented[0] = 1;
43 strcpy(ThermostatNames[1],"Woodcock");
44 ThermostatImplemented[1] = 1;
45 strcpy(ThermostatNames[2],"Gaussian");
46 ThermostatImplemented[2] = 1;
47 strcpy(ThermostatNames[3],"Langevin");
48 ThermostatImplemented[3] = 1;
49 strcpy(ThermostatNames[4],"Berendsen");
50 ThermostatImplemented[4] = 1;
51 strcpy(ThermostatNames[5],"NoseHoover");
52 ThermostatImplemented[5] = 1;
53}
54
55/** Destructor for Class ThermoStatContainer.
56 *
57 */
58ThermoStatContainer::~ThermoStatContainer()
59{
60 delete[](ThermostatImplemented);
61 for (int j=0;j<MaxThermostats;j++)
62 delete[](ThermostatNames[j]);
63 delete[](ThermostatNames);
64}
65
66
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