Changeset f66195 for src/molecule_fragmentation.cpp

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/molecule_fragmentation.cpp (modified) (3 diffs)

src/molecule_fragmentation.cpp

@@ -6 +6 @@
  */
 
+#include "atom.hpp"
+#include "bond.hpp"
 #include "config.hpp"
+#include "element.hpp"
+#include "helpers.hpp"
+#include "lists.hpp"
 #include "memoryallocator.hpp"
 #include "molecule.hpp"
+#include "periodentafel.hpp"
 
 /************************************* Functions for class molecule *********************************/
@@ -975 +981 @@
 */
 
-/** Structure containing all values in power set combination generation.
- */
-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;
-};
-
 /** From a given set of Bond sorted by Shortest Path distance, create all possible fragments of size \a SetDimension.
  * -# loops over every possible combination (2^dimension of edge set)
@@ -1322 +1311 @@
 };
 
-//bool operator < (KeySet SubgraphA, KeySet SubgraphB)
-//{
-//  return KeyCompare(SubgraphA, SubgraphB);
-//};
-
-/** Checking whether KeySet is not already present in Graph, if so just adds factor.
- * \param *out output stream for debugging
- * \param &set KeySet to insert
- * \param &graph Graph to insert into
- * \param *counter pointer to unique fragment count
- * \param factor energy factor for the fragment
- */
-inline void InsertFragmentIntoGraph(ofstream *out, struct UniqueFragments *Fragment)
-{
-  GraphTestPair testGraphInsert;
-
-  testGraphInsert = Fragment->Leaflet->insert(GraphPair (*Fragment->FragmentSet,pair<int,double>(Fragment->FragmentCounter,Fragment->TEFactor)));  // store fragment number and current factor
-  if (testGraphInsert.second) {
-    *out << Verbose(2) << "KeySet " << Fragment->FragmentCounter << " successfully inserted." << endl;
-    Fragment->FragmentCounter++;
-  } else {
-    *out << Verbose(2) << "KeySet " << Fragment->FragmentCounter << " failed to insert, present fragment is " << ((*(testGraphInsert.first)).second).first << endl;
-    ((*(testGraphInsert.first)).second).second += Fragment->TEFactor;  // increase the "created" counter
-    *out << Verbose(2) << "New factor is " << ((*(testGraphInsert.first)).second).second << "." << endl;
-  }
-};
-//void inline InsertIntoGraph(ofstream *out, KeyStack &stack, Graph &graph, int *counter, double factor)
-//{
-//  // copy stack contents to set and call overloaded function again
-//  KeySet set;
-//  for(KeyStack::iterator runner = stack.begin(); runner != stack.begin(); runner++)
-//    set.insert((*runner));
-//  InsertIntoGraph(out, set, graph, counter, factor);
-//};
-
-/** Inserts each KeySet in \a graph2 into \a graph1.
- * \param *out output stream for debugging
- * \param graph1 first (dest) graph
- * \param graph2 second (source) graph
- * \param *counter keyset counter that gets increased
- */
-inline void InsertGraphIntoGraph(ofstream *out, Graph &graph1, Graph &graph2, int *counter)
-{
-  GraphTestPair testGraphInsert;
-
-  for(Graph::iterator runner = graph2.begin(); runner != graph2.end(); runner++) {
-    testGraphInsert = graph1.insert(GraphPair ((*runner).first,pair<int,double>((*counter)++,((*runner).second).second)));  // store fragment number and current factor
-    if (testGraphInsert.second) {
-      *out << Verbose(2) << "KeySet " << (*counter)-1 << " successfully inserted." << endl;
-    } else {
-      *out << Verbose(2) << "KeySet " << (*counter)-1 << " failed to insert, present fragment is " << ((*(testGraphInsert.first)).second).first << endl;
-      ((*(testGraphInsert.first)).second).second += (*runner).second.second;
-      *out << Verbose(2) << "New factor is " << (*(testGraphInsert.first)).second.second << "." << endl;
-    }
-  }
-};
-
 
 /** Performs BOSSANOVA decomposition at selected sites, increasing the cutoff by one at these sites.