source: src/ThermoStatContainer.cpp@ 231b5e

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 231b5e was bcf653, checked in by Frederik Heber <heber@…>, 15 years ago

Added copyright note to each .cpp file and an extensive one to builder.cpp.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * ThermoStatContainer.cpp
10 *
11 * Created on: 12.06.2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "Helpers/MemDebug.hpp"
21
22#include <cstring>
23
24#include "ConfigFileBuffer.hpp"
25#include "config.hpp"
26#include "Helpers/Log.hpp"
27#include "ThermoStatContainer.hpp"
28#include "Helpers/Verbose.hpp"
29
30/** Constructor for class ThermoStatContainer.
31 *
32 */
33ThermoStatContainer::ThermoStatContainer() :
34 Thermostat(4),
35 ThermostatImplemented(NULL),
36 ThermostatNames(NULL),
37 TempFrequency(2.5),
38 alpha(0.),
39 HooverMass(0.),
40 TargetTemp(0.00095004455),
41 ScaleTempStep(25)
42{
43 ThermostatImplemented = new int[MaxThermostats];
44 ThermostatNames = new char *[MaxThermostats];
45 for (int j=0;j<MaxThermostats;j++)
46 ThermostatNames[j] = new char[12];
47
48 strcpy(ThermostatNames[0],"None");
49 ThermostatImplemented[0] = 1;
50 strcpy(ThermostatNames[1],"Woodcock");
51 ThermostatImplemented[1] = 1;
52 strcpy(ThermostatNames[2],"Gaussian");
53 ThermostatImplemented[2] = 1;
54 strcpy(ThermostatNames[3],"Langevin");
55 ThermostatImplemented[3] = 1;
56 strcpy(ThermostatNames[4],"Berendsen");
57 ThermostatImplemented[4] = 1;
58 strcpy(ThermostatNames[5],"NoseHoover");
59 ThermostatImplemented[5] = 1;
60}
61
62/** Destructor for Class ThermoStatContainer.
63 *
64 */
65ThermoStatContainer::~ThermoStatContainer()
66{
67 delete[](ThermostatImplemented);
68 for (int j=0;j<MaxThermostats;j++)
69 delete[](ThermostatNames[j]);
70 delete[](ThermostatNames);
71}
72
73
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