Changeset f66195 for src/molecule.hpp

Timestamp:

Oct 9, 2009, 10:54:52 AM (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:

49f802c

Parents:

e41951

Message:

forward declarations used to untangle interdependet classes.

• basically, everywhere in header files we removed '#include' lines were only pointer to the respective classes were used and the include line was moved to the implementation file.
• as a sidenote, lots of funny errors happened because headers were included via a nesting over three other includes. Now, all should be declared directly as needed, as only very little include lines remain in header files.

File:

• src/molecule.hpp (modified) (4 diffs)

src/molecule.hpp

@@ -8 +8 @@
 
 using namespace std;
+
+/*********************************************** includes ***********************************/
 
 // GSL headers
@@ -25 +27 @@
 #include <vector>
 
-#include "atom.hpp"
-#include "bond.hpp"
-#include "element.hpp"
-#include "leastsquaremin.hpp"
-#include "linkedcell.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
+#include "graph.hpp"
 #include "stackclass.hpp"
 #include "tesselation.hpp"
-#include "vector.hpp"
-
+
+/****************************************** forward declarations *****************************/
+
+class atom;
+class bond;
+class element;
+class ForceMatrix;
+class LinkedCell;
 class molecule;
 class MoleculeLeafClass;
 class MoleculeListClass;
+class periodentafel;
+class Vector;
 
 /******************************** Some definitions for easier reading **********************************/
-
-#define KeyStack deque<int>
-#define KeySet set<int>
-#define NumberValuePair pair<int, double>
-#define Graph map <KeySet, NumberValuePair, KeyCompare >
-#define GraphPair pair <KeySet, NumberValuePair >
-#define KeySetTestPair pair<KeySet::iterator, bool>
-#define GraphTestPair pair<Graph::iterator, bool>
 
 #define MoleculeList list <molecule *>
@@ -56 +52 @@
 #define DistanceMap multimap < double, atom* >
 #define DistanceTestPair pair < DistanceMap::iterator, bool>
-
-
-//#define LinkedAtoms list <atom *>
-
-/******************************** Some small functions and/or structures **********************************/
-
-struct KeyCompare
-{
-  bool operator() (const KeySet SubgraphA, const KeySet SubgraphB) const;
-};
-
-//bool operator < (KeySet SubgraphA, KeySet SubgraphB);   //note: this declaration is important, otherwise normal < is used (producing wrong order)
-inline void InsertFragmentIntoGraph(ofstream *out, struct UniqueFragments *Fragment); // Insert a KeySet into a Graph
-inline void InsertGraphIntoGraph(ofstream *out, Graph &graph1, Graph &graph2, int *counter);  // Insert all KeySet's in a Graph into another Graph
-int CompareDoubles (const void * a, const void * b);
 
 
@@ -214 +195 @@
   void SetNameFromFilename(const char *filename);
   void SetBoxDimension(Vector *dim);
-  double * ReturnFullMatrixforSymmetric(double *cell_size);
   void ScanForPeriodicCorrection(ofstream *out);
   bool VerletForceIntegration(ofstream *out, char *file, config &configuration);