Changeset dadc74 for src/graph.hpp

Timestamp:

Oct 25, 2011, 12:08:03 PM (13 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:

ba94c5

Parents:

f0674a

git-author:

Frederik Heber <heber@…> (10/20/11 09:02:58)

git-committer:

Frederik Heber <heber@…> (10/25/11 12:08:03)

Message:

Extracted Graph (map of KeySets) into own class from graph.hpp.

• Placed InsertGraphIntoGraph() as its member function.

File:

• src/graph.hpp (modified) (2 diffs)

src/graph.hpp

@@ -18 +18 @@
 #include <deque>
 #include <map>
-#include <set>
-#include <list>
 
 /****************************************** forward declarations *****************************/
-
-class atom;
-class bond;
-class config;
-class molecule;
-
-class SubGraph;
-class Node;
-class Edge;
-class KeySet;
-class UniqueFragments;
 
 /********************************************** definitions *********************************/
@@ -40 +27 @@
 
 typedef std::deque<int> KeyStack;
-typedef std::pair<int, double> NumberValuePair;
-
-
-typedef std::map <KeySet, NumberValuePair > Graph;
-typedef std::pair <KeySet, NumberValuePair > GraphPair;
-typedef std::pair<Graph::iterator, bool> GraphTestPair;
-
-
-/******************************** Some small functions and/or structures **********************************/
-
-//bool operator < (KeySet SubgraphA, KeySet SubgraphB);   //note: this declaration is important, otherwise normal < is used (producing wrong order)
-void InsertGraphIntoGraph(Graph &graph1, Graph &graph2, int *counter);  // Insert all KeySet's in a Graph into another Graph
-
-
-/********************************************** declarations *******************************/
-
-///** 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
-//};
-
-
 
 #endif /*GRAPH_HPP_*/