source: src/vector.hpp@ 4a7776a

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 4a7776a was f66195, checked in by Frederik Heber <heber@…>, 16 years ago

forward declarations used to untangle interdependet classes.

  • basically, everywhere in header files we removed '#include' lines were only pointer to the respective classes were used and the include line was moved to the implementation file.
  • as a sidenote, lots of funny errors happened because headers were included via a nesting over three other includes. Now, all should be declared directly as needed, as only very little include lines remain in header files.
  • Property mode set to 100755
File size: 3.7 KB
Line 
1#ifndef VECTOR_HPP_
2#define VECTOR_HPP_
3
4using namespace std;
5
6/*********************************************** includes ***********************************/
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13#include <gsl/gsl_vector.h>
14#include <gsl/gsl_multimin.h>
15
16#include "defs.hpp"
17
18/********************************************** declarations *******************************/
19
20/** Single vector.
21 * basically, just a x[3] but with helpful functions
22 */
23class Vector {
24 public:
25 double x[NDIM];
26
27 Vector();
28 Vector(double x1, double x2, double x3);
29 ~Vector();
30
31 double Distance(const Vector *y) const;
32 double DistanceSquared(const Vector *y) const;
33 double PeriodicDistance(const Vector *y, const double *cell_size) const;
34 double PeriodicDistanceSquared(const Vector *y, const double *cell_size) const;
35 double ScalarProduct(const Vector *y) const;
36 double Norm() const;
37 double NormSquared() const;
38 double Angle(const Vector *y) const;
39 bool IsZero() const;
40 bool IsOne() const;
41 bool IsNormalTo(const Vector *normal) const;
42
43 void AddVector(const Vector *y);
44 void SubtractVector(const Vector *y);
45 void CopyVector(const Vector *y);
46 void CopyVector(const Vector y);
47 void RotateVector(const Vector *y, const double alpha);
48 void VectorProduct(const Vector *y);
49 void ProjectOntoPlane(const Vector *y);
50 void ProjectIt(const Vector *y);
51 Vector Projection(const Vector *y) const;
52 void Zero();
53 void One(double one);
54 void Init(double x1, double x2, double x3);
55 void Normalize();
56 void Translate(const Vector *x);
57 void Mirror(const Vector *x);
58 void Scale(double **factor);
59 void Scale(double *factor);
60 void Scale(double factor);
61 void MatrixMultiplication(const double *M);
62 double * InverseMatrix(double *A);
63 void InverseMatrixMultiplication(const double *M);
64 void KeepPeriodic(ofstream *out, double *matrix);
65 void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
66 double CutsPlaneAt(Vector *A, Vector *B, Vector *C);
67 bool GetIntersectionWithPlane(ofstream *out, Vector *PlaneNormal, Vector *PlaneOffset, Vector *Origin, Vector *LineVector);
68 bool GetIntersectionOfTwoLinesOnPlane(ofstream *out, Vector *Line1a, Vector *Line1b, Vector *Line2a, Vector *Line2b, const Vector *Normal = NULL);
69 bool GetOneNormalVector(const Vector *x1);
70 bool MakeNormalVector(const Vector *y1);
71 bool MakeNormalVector(const Vector *y1, const Vector *y2);
72 bool MakeNormalVector(const Vector *x1, const Vector *x2, const Vector *x3);
73 bool SolveSystem(Vector *x1, Vector *x2, Vector *y, double alpha, double beta, double c);
74 bool LSQdistance(Vector **vectors, int dim);
75 void AskPosition(double *cell_size, bool check);
76 bool Output(ofstream *out) const;
77 bool IsInParallelepiped(Vector offset, double *parallelepiped);
78 void WrapPeriodically(const double *M, const double *Minv);
79};
80
81ostream & operator << (ostream& ost, const Vector &m);
82bool operator==(const Vector& a, const Vector& b);
83Vector& operator+=(Vector& a, const Vector& b);
84Vector& operator-=(Vector& a, const Vector& b);
85Vector& operator*=(Vector& a, const double m);
86Vector& operator*(const Vector& a, const double m);
87Vector& operator*(const double m, const Vector& a);
88Vector& operator+(const Vector& a, const Vector& b);
89Vector& operator-(const Vector& a, const Vector& b);
90
91// some algebraic matrix stuff
92#define RDET3(a) ((a)[0]*(a)[4]*(a)[8] + (a)[3]*(a)[7]*(a)[2] + (a)[6]*(a)[1]*(a)[5] - (a)[2]*(a)[4]*(a)[6] - (a)[5]*(a)[7]*(a)[0] - (a)[8]*(a)[1]*(a)[3]) //!< hard-coded determinant of a 3x3 matrix
93#define RDET2(a0,a1,a2,a3) ((a0)*(a3)-(a1)*(a2)) //!< hard-coded determinant of a 2x2 matrix
94
95
96
97#endif /*VECTOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.