Changeset 49de64 for src/molecules.hpp

Timestamp:

Jun 10, 2008, 11:21:32 AM (18 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

cdee6b

Parents:

233e33

Message:

VolumeOfConvexEnvelope() finished and tested with SiOH4, 1_2_dimethoxyethane and CSHCluster (Ratio1-1)

File:

• src/molecules.hpp (modified) (2 diffs)

src/molecules.hpp

@@ -40 +40 @@
 #define KeySet set<int>
 #define NumberValuePair pair<int, double>
-#define Graph map<KeySet, NumberValuePair, KeyCompare >
-#define GraphPair pair<KeySet, NumberValuePair >
+#define Graph map <KeySet, NumberValuePair, KeyCompare >
+#define GraphPair pair <KeySet, NumberValuePair >
 #define KeySetTestPair pair<KeySet::iterator, bool>
 #define GraphTestPair pair<Graph::iterator, bool>
 
-#define DistanceNrPair pair< double, atom* >
+#define DistanceNrPair pair < double, atom* >
+#define DistanceMap multimap < double, atom* >
+#define DistanceTestPair pair < DistanceMap::iterator, bool>
+
 #define Boundaries map <double, DistanceNrPair >
 #define BoundariesPair pair<double, DistanceNrPair >
-#define BoundariesTestPair pair<Boundaries::iterator, bool>
+#define BoundariesTestPair pair< Boundaries::iterator, bool>
+
+#define LinesMap map <int, int>
+#define LinesPair pair <int, int>
+#define LinesTestPair pair < LinesMap::iterator, bool>
+
 #define LinetoAtomMap map < int, atom * > 
 #define LinetoAtomPair pair < int, atom * > 
@@ -404 +412 @@
     char *configpath;
     char *configname;
+    bool FastParsing;
     
     private: