source: src/ThermoStatContainer.cpp@ bbbad5

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 bbbad5 was bbbad5, checked in by Frederik Heber <heber@…>, 15 years ago

Added MemDebug.hpp to each and every .cpp file (were it was still missing).

  • is topmost include and separated by a newline from rest.
  • NOTE: QT includes have to appear before MemDebug.hpp due to strange magic happening therein.
  • Property mode set to 100644
File size: 1.4 KB
Line 
1/*
2 * ThermoStatContainer.cpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include <cstring>
11
12#include "ConfigFileBuffer.hpp"
13#include "config.hpp"
14#include "Helpers/Log.hpp"
15#include "ThermoStatContainer.hpp"
16#include "Helpers/Verbose.hpp"
17
18/** Constructor for class ThermoStatContainer.
19 *
20 */
21ThermoStatContainer::ThermoStatContainer() :
22 Thermostat(4),
23 ThermostatImplemented(NULL),
24 ThermostatNames(NULL),
25 TempFrequency(2.5),
26 alpha(0.),
27 HooverMass(0.),
28 TargetTemp(0.00095004455),
29 ScaleTempStep(25)
30{
31 ThermostatImplemented = new int[MaxThermostats];
32 ThermostatNames = new char *[MaxThermostats];
33 for (int j=0;j<MaxThermostats;j++)
34 ThermostatNames[j] = new char[12];
35
36 strcpy(ThermostatNames[0],"None");
37 ThermostatImplemented[0] = 1;
38 strcpy(ThermostatNames[1],"Woodcock");
39 ThermostatImplemented[1] = 1;
40 strcpy(ThermostatNames[2],"Gaussian");
41 ThermostatImplemented[2] = 1;
42 strcpy(ThermostatNames[3],"Langevin");
43 ThermostatImplemented[3] = 1;
44 strcpy(ThermostatNames[4],"Berendsen");
45 ThermostatImplemented[4] = 1;
46 strcpy(ThermostatNames[5],"NoseHoover");
47 ThermostatImplemented[5] = 1;
48}
49
50/** Destructor for Class ThermoStatContainer.
51 *
52 */
53ThermoStatContainer::~ThermoStatContainer()
54{
55 delete[](ThermostatImplemented);
56 for (int j=0;j<MaxThermostats;j++)
57 delete[](ThermostatNames[j]);
58 delete[](ThermostatNames);
59}
60
61
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