source: src/vector.hpp@ fb9364

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 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 fb9364 was 7d96c6, checked in by Frederik Heber <heber@…>, 17 years ago

class vector was wrongly still in molecules.hpp instead of vector.hpp
  • Property mode set to 100644
File size: 2.0 KB
RevLine 
[342f33f]1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
[7d96c6]4class vector;
5
[342f33f]6/** Single vector.
7 * basically, just a x[3] but with helpful functions
8 */
9class vector {
10 public:
11 double x[NDIM];
12
13 vector();
[498a9f]14 vector(double x1, double x2, double x3);
[342f33f]15 ~vector();
16
17 double Distance(const vector *y) const;
18 double PeriodicDistance(const vector *y, const double *cell_size) const;
19 double ScalarProduct(const vector *y) const;
20 double Projection(const vector *y) const;
21 double Norm() const ;
22 double Angle(vector *y) const;
23
24 void AddVector(const vector *y);
25 void SubtractVector(const vector *y);
26 void CopyVector(const vector *y);
27 void RotateVector(const vector *y, const double alpha);
[498a9f]28 void ProjectOntoPlane(const vector *y);
[3dfad8]29 void Zero();
[498a9f]30 void One(double one);
31 void Init(double x1, double x2, double x3);
[342f33f]32 void Normalize();
33 void Translate(const vector *x);
34 void Mirror(const vector *x);
35 void Scale(double **factor);
36 void Scale(double *factor);
37 void Scale(double factor);
38 void MatrixMultiplication(double *M);
39 void InverseMatrixMultiplication(double *M);
40 void KeepPeriodic(ofstream *out, double *matrix);
41 void LinearCombinationOfVectors(const vector *x1, const vector *x2, const vector *x3, double *factors);
42
[110ceb]43 double CutsPlaneAt(vector *A, vector *B, vector *C);
[342f33f]44 bool GetOneNormalVector(const vector *x1);
45 bool MakeNormalVector(const vector *y1);
46 bool MakeNormalVector(const vector *y1, const vector *y2);
47 bool MakeNormalVector(const vector *x1, const vector *x2, const vector *x3);
48 bool SolveSystem(vector *x1, vector *x2, vector *y, double alpha, double beta, double c);
49 bool LSQdistance(vector **vectors, int dim);
50
51 void AskPosition(double *cell_size, bool check);
52 bool Output(ofstream *out) const;
53};
54
55ofstream& operator<<(ofstream& ost, vector& m);
56vector& operator+=(vector& a, const vector& b);
57vector& operator*=(vector& a, const double m);
58vector& operator*(const vector& a, const double m);
59vector& operator+(const vector& a, const vector& b);
60
61#endif /*VECTOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.