source: src/ThermoStatContainer.cpp@ 2d292d

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 2d292d was 952f38, checked in by Frederik Heber <heber@…>, 14 years ago

created LibMolecuilderHelpers.

  • is shared
  • renamed log.[ch]pp -> Log.[ch]pp
  • renamed verbose.[ch]pp -> Verbose.[ch]pp
  • renamed info.[ch]pp -> Info.[ch]pp
  • contains: Assert, MemDebug, Log, logger, errorlogger, Verbose, Info
  • had to change includes practically everywhere.
  • Property mode set to 100644
File size: 1.3 KB
RevLine 
[a3fded]1/*
2 * ThermoStatContainer.cpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#include <cstring>
9
10#include "ConfigFileBuffer.hpp"
11#include "config.hpp"
[952f38]12#include "Helpers/Log.hpp"
[a3fded]13#include "ThermoStatContainer.hpp"
[952f38]14#include "Helpers/Verbose.hpp"
[a3fded]15
16/** Constructor for class ThermoStatContainer.
17 *
18 */
19ThermoStatContainer::ThermoStatContainer() : Thermostat(4), ThermostatImplemented(NULL),
20ThermostatNames(NULL), TempFrequency(2.5), alpha(0.), HooverMass(0.), TargetTemp(0.00095004455), ScaleTempStep(25)
21{
22 ThermostatImplemented = new int[MaxThermostats];
23 ThermostatNames = new char *[MaxThermostats];
24 for (int j=0;j<MaxThermostats;j++)
25 ThermostatNames[j] = new char[12];
26
27 strcpy(ThermostatNames[0],"None");
28 ThermostatImplemented[0] = 1;
29 strcpy(ThermostatNames[1],"Woodcock");
30 ThermostatImplemented[1] = 1;
31 strcpy(ThermostatNames[2],"Gaussian");
32 ThermostatImplemented[2] = 1;
33 strcpy(ThermostatNames[3],"Langevin");
34 ThermostatImplemented[3] = 1;
35 strcpy(ThermostatNames[4],"Berendsen");
36 ThermostatImplemented[4] = 1;
37 strcpy(ThermostatNames[5],"NoseHoover");
38 ThermostatImplemented[5] = 1;
39}
40
41/** Destructor for Class ThermoStatContainer.
42 *
43 */
44ThermoStatContainer::~ThermoStatContainer()
45{
46 delete[](ThermostatImplemented);
47 for (int j=0;j<MaxThermostats;j++)
48 delete[](ThermostatNames[j]);
49 delete[](ThermostatNames);
50}
51
52
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