Changeset cd82ec

Timestamp:

Jul 2, 2010, 9:00:17 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

abd8f7

Parents:

456341

Message:

Improved comments of matrix class

File:

• src/Matrix.hpp (modified) (3 diffs)

src/Matrix.hpp

@@ -13 +13 @@
 #include "defs.hpp"
 
+/**
+ * Simple class to store matrices with a few extra functions
+ */
+
 class Vector;
 
@@ -20 +24 @@
 public:
   Matrix();
+
+  /**
+   * construct a matrix from a 3x3 double array that contains all Elements.
+   *
+   * The elements are laid out in the following way:
+   * array -> matrix
+   * 0 -> (0,0)
+   * 1 -> (1,0)
+   * 2 -> (2,0)
+   * 3 -> (0,1)
+   * 4 -> (1,1)
+   * 5 -> (2,1)
+   * 6 -> (0,2)
+   * 7 -> (1,2)
+   * 8 -> (2,2)
+   *
+   */
   Matrix(const double*);
   Matrix(const Matrix&);
   virtual ~Matrix();
 
+  /**
+   * Set the matrix to a unit matrix.
+   */
   void one();
 
+  /**
+   * Access the matrix at index (i,j)
+   */
   double &at(size_t i, size_t j);
+  /**
+   * Access the matrix at index (i,j)
+   */
   const double at(size_t i, size_t j) const;
 
+  /**
+   * Set the matrix at index (i,j).
+   *
+   * Slightly faster than at(i,j)=x
+   */
   void set(size_t i, size_t j, const double value);
 
+  /**
+   * Calculate the determinant of the matrix
+   */
   double determinant() const;
 
+  /**
+   * Calculate the inverse of the matrix.
+   *
+   * Rather costly, so use precomputation as often as possible.
+   */
   Matrix invert() const;
 
@@ -56 +99 @@
 Matrix operator*(const Matrix&,const double);
 
+/**
+ * Takes a symmetric matrix that stores the lower diagonal and produces a
+ * full matrix.
+ *
+ * The array is laid out as follows:
+ *
+ * array -> matrix
+ * 0 -> (0,0)
+ * 1 -> (1,0);(0,1)
+ * 2 -> (1,1)
+ * 3 -> (2,0);(0,2)
+ * 4 -> (2,1);(1,2)
+ * 5 -> (2,2)
+ */
 Matrix ReturnFullMatrixforSymmetric(const double * const cell_size);