Changeset 0d1ad0 for src/config.hpp


Ignore:
Timestamp:
Jun 25, 2010, 9:42:28 AM (15 years ago)
Author:
Tillmann Crueger <crueger@…>
Branches:
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
Children:
04488a, 0c5eeb, 93987b
Parents:
6d574a (diff), a356f2 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
Message:

Merge branch 'stable' into StructureRefactoring

Conflicts:

molecuilder/src/World.cpp

File:
1 edited

Legend:

Unmodified
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Removed

  • src/config.hpp

    r6d574a r0d1ad0  
    2020#include <string>
    2121
    22 #include "bondgraph.hpp"
    23 
    2422/****************************************** forward declarations *****************************/
    2523
     24class BondGraph;
     25class ConfigFileBuffer;
    2626class molecule;
    2727class MoleculeListClass;
    2828class periodentafel;
     29class ThermoStatContainer;
    2930
    3031/********************************************** declarations *******************************/
    31 
    32 class ConfigFileBuffer {
    33   public:
    34     char **buffer;
    35     int *LineMapping;
    36     int CurrentLine;
    37     int NoLines;
    38 
    39     ConfigFileBuffer();
    40     ConfigFileBuffer(const char * const filename);
    41     ~ConfigFileBuffer();
    42 
    43     void InitMapping();
    44     void MapIonTypesInBuffer(const int NoAtoms);
    45 };
    4632
    4733/** The config file.
    … …  
    5137  public:
    5238    class BondGraph *BG;
     39    class ThermoStatContainer *Thermostats;
    5340
    5441    int PsiType;
    … …  
    6047    int ProcPEGamma;
    6148    int ProcPEPsi;
    62     char *configpath;
    6349    char *configname;
    6450    bool FastParsing;
    … …  
    7056    int DoConstrainedMD;
    7157    int MaxOuterStep;
    72     int Thermostat;
    73     int *ThermostatImplemented;
    74     char **ThermostatNames;
    75     double TempFrequency;
    76     double alpha;
    77     double HooverMass;
    78     double TargetTemp;
    79     int ScaleTempStep;
    8058
    8159  private:
    … …  
    138116  void Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
    139117  void LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
    140   void RetrieveConfigPathAndName(const string filename);
    141118  bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
    142119  bool SaveMPQC(const char * const filename, const molecule * const mol) const;
    … …  
    152129  char *GetDefaultPath() const;
    153130  void SetDefaultPath(const char * const path);
    154   void InitThermostats();
    155131  void ParseThermostats(class ConfigFileBuffer * const fb);
    156132};
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