source: src/atom_atominfo.hpp@ c38826

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 c38826 was 1f8337, checked in by Tillmann Crueger <crueger@…>, 14 years ago

Moved AtomInfo::getMass() method to class atom to avoid problems with virtual inheritance

  • Property mode set to 100644
File size: 2.7 KB
Line 
1/*
2 * atom_atominfo.hpp
3 *
4 * Created on: Oct 19, 2009
5 * Author: heber
6 */
7
8#ifndef ATOM_ATOMINFO_HPP_
9#define ATOM_ATOMINFO_HPP_
10
11
12using namespace std;
13
14/*********************************************** includes ***********************************/
15
16// include config.h
17#ifdef HAVE_CONFIG_H
18#include <config.h>
19#endif
20
21#include "LinearAlgebra/Vector.hpp"
22#include "LinearAlgebra/VectorInterface.hpp"
23
24/****************************************** forward declarations *****************************/
25
26class AtomInfo;
27class element;
28class Matrix;
29
30/********************************************** declarations *******************************/
31
32class AtomInfo : public VectorInterface {
33
34public:
35 Vector AtomicVelocity; //!< velocity vector of atom, giving last velocity within cell
36 Vector AtomicForce; //!< Force vector of atom, giving last force within cell
37
38 AtomInfo();
39 AtomInfo(const AtomInfo &_atom);
40 AtomInfo(const VectorInterface &_v);
41 virtual ~AtomInfo();
42
43 const element *getType() const;
44 void setType(const element *);
45 void setType(const int);
46
47 ///// manipulation of the atomic position
48
49 // Accessors ussually come in pairs... and sometimes even more than that
50 const double& operator[](size_t i) const;
51 const double& at(size_t i) const;
52 void set(size_t i, const double value);
53 const Vector& getPosition() const;
54
55 // Assignment operator
56 void setPosition(const Vector& _vector);
57 class VectorInterface &operator=(const Vector& _vector);
58
59 // operators for mathematical operations
60 const VectorInterface& operator+=(const Vector& b);
61 const VectorInterface& operator-=(const Vector& b);
62 Vector const operator+(const Vector& b) const;
63 Vector const operator-(const Vector& b) const;
64
65 void Zero();
66 void One(const double one);
67 void LinearCombinationOfVectors(const Vector &x1, const Vector &x2, const Vector &x3, const double * const factors);
68
69 double distance(const Vector &point) const;
70 double DistanceSquared(const Vector &y) const;
71 double distance(const VectorInterface &_atom) const;
72 double DistanceSquared(const VectorInterface &_atom) const;
73
74 void ScaleAll(const double *factor);
75 void ScaleAll(const Vector &factor);
76 void Scale(const double factor);
77
78 std::ostream & operator << (std::ostream &ost) const;
79
80private:
81 Vector AtomicPosition; //!< coordinate vector of atom, giving last position within cell
82 const element *AtomicElement; //!< pointing to element
83};
84
85std::ostream & operator << (std::ostream &ost, const AtomInfo &a);
86
87const AtomInfo& operator*=(AtomInfo& a, const double m);
88AtomInfo const operator*(const AtomInfo& a, const double m);
89AtomInfo const operator*(const double m, const AtomInfo& a);
90
91#endif /* ATOM_ATOMINFO_HPP_ */
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