Changeset a80fbdf for src

Timestamp:

Aug 3, 2009, 2:58:43 PM (15 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:

cd4ccc

Parents:

357fba

Message:

class config definitions moved to their own header file.

NOTE: Tesselation of heptan was working correctly! (The config file just grew bigger and bigger that's why more and more triangles were added)

Location:

src

Files:

• Makefile.am (modified) (1 diff)
• boundary.hpp (modified) (1 diff)
• config.cpp (modified) (1 diff)
• config.hpp (added)
• moleculelist.cpp (modified) (1 diff)
• molecules.cpp (modified) (1 diff)
• molecules.hpp (modified) (2 diffs)

src/Makefile.am

@@ -1 +1 @@
 SOURCE = atom.cpp bond.cpp boundary.cpp builder.cpp config.cpp element.cpp ellipsoid.cpp helpers.cpp linkedcell.cpp moleculelist.cpp molecules.cpp parser.cpp periodentafel.cpp tesselation.cpp tesselationhelpers.cpp vector.cpp verbose.cpp
-HEADER = atom.hpp bond.hpp boundary.hpp defs.hpp ellipsoid.hpp helpers.hpp linkedcell.hpp molecules.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector.hpp
+HEADER = atom.hpp bond.hpp boundary.hpp config.hpp defs.hpp ellipsoid.hpp helpers.hpp linkedcell.hpp molecules.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector.hpp
 
 bin_PROGRAMS = molecuilder joiner analyzer

src/boundary.hpp

@@ -12 +12 @@
 #include <deque>
 
+#include "config.hpp"
 #include "linkedcell.hpp"
 #include "molecules.hpp"

src/config.cpp

@@ -5 +5 @@
  */
 
-#include "molecules.hpp"
+#include "config.hpp"
 
 /******************************** Functions for class ConfigFileBuffer **********************/

src/moleculelist.cpp

@@ -5 +5 @@
  */
 
+#include "config.hpp"
 #include "molecules.hpp"
 

src/molecules.cpp

@@ -5 +5 @@
  */
 
+#include "config.hpp"
 #include "molecules.hpp"
 

src/molecules.hpp

@@ -35 +35 @@
 #include "vector.hpp"
 
-class config;
 class molecule;
 class MoleculeLeafClass;
@@ -344 +343 @@
 
 
-/** The config file.
- * The class contains all parameters that control a dft run also functions to load and save.
- */
-class config {
-  public:
-    int PsiType;
-    int MaxPsiDouble;
-    int PsiMaxNoUp;
-    int PsiMaxNoDown;
-    int MaxMinStopStep;
-    int InitMaxMinStopStep;
-    int ProcPEGamma;
-    int ProcPEPsi;
-    char *configpath;
-    char *configname;
-    bool FastParsing;
-    double Deltat;
-    string basis;
-
-    char *databasepath;
-
-    int DoConstrainedMD;
-    int MaxOuterStep;
-    int Thermostat;
-    int *ThermostatImplemented;
-    char **ThermostatNames;
-    double TempFrequency;
-    double alpha;
-    double HooverMass;
-    double TargetTemp;
-    int ScaleTempStep;
-    
-  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;
-
-
-  int ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
-  int ParseForParameter(int verbose, struct ConfigFileBuffer *FileBuffer, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
-
-  public:
-  config();
-  ~config();
-
-  int TestSyntax(char *filename, periodentafel *periode, molecule *mol);
-  void Load(char *filename, periodentafel *periode, molecule *mol);
-  void LoadOld(char *filename, periodentafel *periode, molecule *mol);
-  void RetrieveConfigPathAndName(string filename);
-  bool Save(const char *filename, periodentafel *periode, molecule *mol) const;
-  bool SaveMPQC(const char *filename, molecule *mol) const;
-  void Edit();
-  bool GetIsAngstroem() const;
-  char *GetDefaultPath() const;
-  void SetDefaultPath(const char *path);
-  void InitThermostats(class ConfigFileBuffer *fb);
-};
-
 #endif /*MOLECULES_HPP_*/