Changeset f66195 for src/graph.hpp

Timestamp:

Oct 9, 2009, 10:54:52 AM (16 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/graph.hpp (modified) (3 diffs)

src/graph.hpp

@@ -8 +8 @@
 #define GRAPH_HPP_
 
+/*********************************************** includes ***********************************/
+
 // include config.h
 #ifdef HAVE_CONFIG_H
@@ -14 +16 @@
 
 // STL headers
+#include <deque>
 #include <map>
-#include <multimap>
+#include <set>
 
-#include "molecule.hpp"
+/****************************************** forward declarations *****************************/
+
+class atom;
+class bond;
+class config;
+class molecule;
 
 class Graph;
@@ -24 +32 @@
 class Edge;
 
-/***************************************** Various graph-related STL defines ********************************/
+/********************************************** definitions *********************************/
 
 #define NodeMap pair < int, class Node* >
 #define EdgeMap multimap < class Node*, class Edge* >
 
-/***************************************** Definition for classes ********************************/
+#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>
 
-/** Graph class containing the graphs behind molecules.
- */
-class Graph
+
+/******************************** Some small functions and/or structures **********************************/
+
+struct KeyCompare
 {
-        NodeMap ListOfNodes;            //!< tree-list of all nodes in this graph
-        EdgeMap ListOfEdges;            //!< tree-multi-list of all nodes, referenced to node id
+  bool operator() (const KeySet SubgraphA, const KeySet SubgraphB) const;
 };
 
-/** Class describing subgraphs of the Class \a Graph.
- * SubGraph has its own node and edge lists, however also a pointer to its father graph
- * and hence access to its list as well. 
+//bool operator < (KeySet SubgraphA, KeySet SubgraphB);   //note: this declaration is important, otherwise normal < is used (producing wrong order)
+void InsertFragmentIntoGraph(ofstream *out, struct UniqueFragments *Fragment); // Insert a KeySet into a Graph
+void InsertGraphIntoGraph(ofstream *out, Graph &graph1, Graph &graph2, int *counter);  // Insert all KeySet's in a Graph into another Graph
+
+/** Structure containing all values in power set combination generation.
  */
-class SubGraph : class Graph
-{
-        class Graph *FatherGraph;               //!< Graph whose subgraph we are
+struct UniqueFragments {
+  config *configuration;
+  atom *Root;
+  Graph *Leaflet;
+  KeySet *FragmentSet;
+  int ANOVAOrder;
+  int FragmentCounter;
+  int CurrentIndex;
+  double TEFactor;
+  int *ShortestPathList;
+  bool **UsedList;
+  bond **BondsPerSPList;
+  int *BondsPerSPCount;
 };
 
-/** Class containing the nodes of a graph.
- */
-class Node
-{
-        int     id;                             //!< individual id of the node
-        char *Name;             //!< Name of the node for pretty printing
-};
+/********************************************** declarations *******************************/
 
-/** Class containing egdes in a Graph strructure.
- */
-class Edge
-{
-        class Node *leftnode;           //!< pointer to first node
-        class Node *atomnode;           //!< pointer to second node
-};
+///** Graph class containing the graphs behind molecules.
+// */
+//class Graph
+//{
+//      NodeMap ListOfNodes;            //!< tree-list of all nodes in this graph
+//      EdgeMap ListOfEdges;            //!< tree-multi-list of all nodes, referenced to node id
+//};
+//
+///** Class describing subgraphs of the Class \a Graph.
+// * SubGraph has its own node and edge lists, however also a pointer to its father graph
+// * and hence access to its list as well.
+// */
+//class SubGraph : class Graph
+//{
+//      class Graph *FatherGraph;               //!< Graph whose subgraph we are
+//};
+//
+///** Class containing the nodes of a graph.
+// */
+//class Node
+//{
+//      int     id;                             //!< individual id of the node
+//      char *Name;             //!< Name of the node for pretty printing
+//};
+//
+///** Class containing egdes in a Graph strructure.
+// */
+//class Edge
+//{
+//      class Node *leftnode;           //!< pointer to first node
+//      class Node *atomnode;           //!< pointer to second node
+//};