source: src/vector.hpp@ 5bc4d0

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
Last change on this file since 5bc4d0 was cc2ee5, checked in by Frederik Heber <heber@…>, 17 years ago

Just a temporary commit

  • Property mode set to 100755
File size: 2.1 KB
RevLine 
[342f33f]1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
[e9b8bb]4class Vector;
[7d96c6]5
[342f33f]6/** Single vector.
7 * basically, just a x[3] but with helpful functions
8 */
[e4ea46]9class Vector {
[342f33f]10 public:
11 double x[NDIM];
12
[e9b8bb]13 Vector();
14 Vector(double x1, double x2, double x3);
15 ~Vector();
[342f33f]16
[e9b8bb]17 double Distance(const Vector *y) const;
[e4ea46]18 double DistanceSquared(const Vector *y) const;
[e9b8bb]19 double PeriodicDistance(const Vector *y, const double *cell_size) const;
20 double ScalarProduct(const Vector *y) const;
21 double Projection(const Vector *y) const;
[342f33f]22 double Norm() const ;
[44fd95]23 double Angle(const Vector *y) const;
[342f33f]24
[e9b8bb]25 void AddVector(const Vector *y);
26 void SubtractVector(const Vector *y);
27 void CopyVector(const Vector *y);
28 void RotateVector(const Vector *y, const double alpha);
[03648b]29 void VectorProduct(const Vector *y);
[e9b8bb]30 void ProjectOntoPlane(const Vector *y);
[e4ea46]31 void Zero();
[498a9f]32 void One(double one);
33 void Init(double x1, double x2, double x3);
[342f33f]34 void Normalize();
[e9b8bb]35 void Translate(const Vector *x);
36 void Mirror(const Vector *x);
[342f33f]37 void Scale(double **factor);
38 void Scale(double *factor);
39 void Scale(double factor);
40 void MatrixMultiplication(double *M);
41 void InverseMatrixMultiplication(double *M);
42 void KeepPeriodic(ofstream *out, double *matrix);
[e9b8bb]43 void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
[e4ea46]44
[e9b8bb]45 double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
46 bool GetOneNormalVector(const Vector *x1);
47 bool MakeNormalVector(const Vector *y1);
48 bool MakeNormalVector(const Vector *y1, const Vector *y2);
49 bool MakeNormalVector(const Vector *x1, const Vector *x2, const Vector *x3);
50 bool SolveSystem(Vector *x1, Vector *x2, Vector *y, double alpha, double beta, double c);
51 bool LSQdistance(Vector **vectors, int dim);
[342f33f]52
53 void AskPosition(double *cell_size, bool check);
54 bool Output(ofstream *out) const;
55};
56
[44fd95]57ostream & operator << (ostream& ost, Vector &m);
[cc2ee5]58//Vector& operator+=(Vector& a, const Vector& b);
59//Vector& operator*=(Vector& a, const double m);
60//Vector& operator*(const Vector& a, const double m);
61//Vector& operator+(const Vector& a, const Vector& b);
[342f33f]62
63#endif /*VECTOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.