Changeset 6ac7ee for src/linkedcell.hpp

Timestamp:

Feb 9, 2009, 5:24:10 PM (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:

d8b94a

Parents:

124df1

git-author:

Frederik Heber <heber@…> (02/09/09 15:55:37)

git-committer:

Frederik Heber <heber@…> (02/09/09 17:24:10)

Message:

Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
util/src/NanoCreator.c

Basically, this resulted from a lot of conversions two from spaces to one tab, which is my standard indentation. The mess was caused by eclipse auto-indenting. And in espack2:ConcaveHull was the new stuff, so all from ConcaveHull was replaced in case of doubt.
Additionally, vector had ofstream << operator instead ostream << ...

File:

• src/linkedcell.hpp (modified) (1 diff)

src/linkedcell.hpp

@@ -9 +9 @@
 #include "molecules.hpp"
 
+#define LinkedAtoms list <atom *>
+
 class LinkedCell{
-  public:
-    Vector max;       // upper boundary
-    Vector min;       // lower boundary
-    LinkedAtoms *LC;  // linked cell list
-    double RADIUS;    // cell edge length
-    int N[NDIM];      // number of cells per axis
-    int n[NDIM];      // temporary variable for current cell per axis
-    int index;        // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
-    
-    LinkedCell();
-    LinkedCell(molecule *mol, double RADIUS);
-    ~LinkedCell();
-    LinkedAtoms* GetCurrentCell();
-    bool SetIndexToAtom(atom *Walker);
-    bool SetIndexToVector(Vector *x);
-    bool CheckBounds();
+        public:
+                Vector max;                      // upper boundary
+                Vector min;                      // lower boundary
+                LinkedAtoms *LC;        // linked cell list
+                double RADIUS;          // cell edge length
+                int N[NDIM];                    // number of cells per axis
+                int n[NDIM];                    // temporary variable for current cell per axis
+                int index;                              // temporary index variable , access by index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
+
+                LinkedCell();
+                LinkedCell(molecule *mol, double RADIUS);
+                ~LinkedCell();
+                LinkedAtoms* GetCurrentCell();
+                bool SetIndexToAtom(atom *Walker);
+                bool SetIndexToVector(Vector *x);
+                bool CheckBounds();
+
+                // not implemented yet
+                bool AddAtom(atom *Walker);
+                bool DeleteAtom(atom *Walker);
+                bool MoveAtom(atom *Walker);
 };