Changeset 41a467 for src/config.hpp

Timestamp:

Nov 3, 2011, 7:44:01 PM (14 years ago)

Author:

Frederik Heber <heber@…>

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, 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:

ab26c3

Parents:

47d041

git-author:

Frederik Heber <heber@…> (10/27/11 15:08:36)

git-committer:

Frederik Heber <heber@…> (11/03/11 19:44:01)

Message:

LARGE: config class is now just a tiny container.

• this was loooooobg overdue. Config.cpp contained remnants from parsing pcp files and much else. Also fragmentation depended on it. Since refactoring of MoleculeListClass and the fragmentation, we don't need it anymore.
• helper functions ParseForParameters(), LoadMolecule() extracted into new module PcpParser_helper.
• config class now just contains 4 variables that are generally required (especially IsAngstroem) and they should probably remain with the world.
• removed some places where config.hpp was no unnecessarily included.
• Moved ConfigFileBuffer.* over to subfolder src/Parser/ where it rather belongs (associated with PcpParser).

File:

• src/config.hpp (modified) (2 diffs)

src/config.hpp

@@ -9 +9 @@
 #define CONFIG_HPP_
 
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
 // include config.h
 #ifdef HAVE_CONFIG_H
@@ -18 +14 @@
 #endif
 
-#include <string>
-
-/****************************************** forward declarations *****************************/
-
-class ConfigFileBuffer;
-class molecule;
-class MoleculeListClass;
-class periodentafel;
-
-/********************************************** declarations *******************************/
-
 /** The config file.
- * The class contains all parameters that control a dft run also functions to load and save.
+ * The class contains some general parameters.
  */
 class config {
   public:
+    config();
+    ~config();
 
-    int PsiType;
-    int MaxPsiDouble;
-    int PsiMaxNoUp;
-    int PsiMaxNoDown;
-    int MaxMinStopStep;
-    int InitMaxMinStopStep;
-    int ProcPEGamma;
-    int ProcPEPsi;
-    char *configname;
+    char *databasepath;
+    char *defaultpath;
     bool FastParsing;
+    int IsAngstroem;
     double Deltat;
 
-    char *databasepath;
-
-    int DoConstrainedMD;
-    int MaxOuterStep;
-
-  private:
-    char *mainname;
-    char *defaultpath;
-    char *pseudopotpath;
-
-    int DoOutVis;
-    int DoOutMes;
-    int DoOutNICS;
-    int DoOutOrbitals;
-    int DoOutCurrent;
-    int DoFullCurrent;
-    int DoPerturbation;
-    int DoWannier;
-    int CommonWannier;
-    double SawtoothStart;
-    int VectorPlane;
-    double VectorCut;
-    int UseAddGramSch;
-    int Seed;
-
-    int OutVisStep;
-    int OutSrcStep;
-    int MaxPsiStep;
-    double EpsWannier;
-
-    int MaxMinStep;
-    double RelEpsTotalEnergy;
-    double RelEpsKineticEnergy;
-    int MaxMinGapStopStep;
-    int MaxInitMinStep;
-    double InitRelEpsTotalEnergy;
-    double InitRelEpsKineticEnergy;
-    int InitMaxMinGapStopStep;
-
-    //double BoxLength[NDIM*NDIM];
-
-    double ECut;
-    int MaxLevel;
-    int RiemannTensor;
-    int LevRFactor;
-    int RiemannLevel;
-    int Lev0Factor;
-    int RTActualUse;
-    int AddPsis;
-
-    double RCut;
-    int StructOpt;
-    int IsAngstroem;
-    int RelativeCoord;
-    int MaxTypes;
+  bool GetIsAngstroem() const;
+};
 
 
-  public:
-  config();
-  ~config();
-
-  int TestSyntax(const char * const filename, const periodentafel * const periode) const;
-  bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
-  bool SaveMPQC(const char * const filename, const molecule * const mol) const;
-  bool SavePDB(const char * const filename, const MoleculeListClass * const MolList) const;
-  bool SavePDB(const char * const filename, const molecule * const mol) const;
-  bool SaveTREMOLO(const char * const filename, const molecule * const mol) const;
-  bool SaveTREMOLO(const char * const filename, const MoleculeListClass * const MolList) const;
-
-  void SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules);
-
-  void Edit();
-  bool GetIsAngstroem() const;
-  char *GetDefaultPath() const;
-  void SetDefaultPath(const char * const path);
-  void ParseThermostats(class ConfigFileBuffer * const fb);
-};
-
-int ParseForParameter(const int verbose, ifstream * const file, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
-int ParseForParameter(const int verbose, struct ConfigFileBuffer * const FileBuffer, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
-void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
-void PrepareFileBuffer(const char * const filename, struct ConfigFileBuffer *&FileBuffer);
-
 #endif /* CONFIG_HPP_ */