source: src/ThermoStatContainer.cpp@ 2fe971

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 2fe971 was 43dad6, checked in by Frederik Heber <heber@…>, 15 years ago

Introducing (but not yet incorporated) FormatParser specializations for MPQC and PCP config files.

  • new modules MpqcParser.[ch]pp and PcpParser.[ch]pp.
  • class MpqcParser:
    • just a skeleton so far
  • class PcpParser:
    • load and save basically adapted from config::Load and config::Save.
    • new functions OutputAtoms() and OutputElements() from molecule::Output() and molecule::CheckOut().
    • ne function ParseThermostats() - as the parsing is specific to the format it should be handled by the FormatParser, not bz ThermoStatContainer.
    • most of the variables from config placed into struct to put them into groups (for later splitting up load&save into subfunctions).
  • new overload ConfigFileBuffer::InitFileBuffer() accepting streams (FormatParser works on streams, config still with filenames).
  • World: new member Thermostats which contains all thermostat parameters with getter function.
  • ThermoStatContainer::ParseThermostats() moved over to PcpParser and re-introduced in config.
  • atom::OutputArrayIndexed() now works on ostream, not ofstream.
  • molecule::Output() adapted to ostream change.
  • Property mode set to 100644
File size: 1.3 KB
Line 
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"
12#include "log.hpp"
13#include "ThermoStatContainer.hpp"
14#include "verbose.hpp"
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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