source: src/element.hpp@ 35bf6b

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 35bf6b was 064178, checked in by Frederik Heber <heber@…>, 14 years ago

Added color database to periodentafel.
  • Property mode set to 100644
File size: 2.7 KB
Line 
1/*
2 * element.hpp
3 *
4 * Created on: Aug 3, 2009
5 * Author: heber
6 */
7
8#ifndef ELEMENT_HPP_
9#define ELEMENT_HPP_
10
11/*********************************************** includes ***********************************/
12
13// include config.h
14#ifdef HAVE_CONFIG_H
15#include <config.h>
16#endif
17
18#include <iosfwd>
19#include <string>
20
21#include "LinearAlgebra/defs.hpp"
22#include "types.hpp"
23
24class periodentafel;
25
26/********************************************** declarations *******************************/
27
28/** Chemical element.
29 * Class incorporates data for a certain chemical element to be referenced from atom class.
30 */
31class element {
32 friend class periodentafel;
33 public:
34 element();
35 element(const element&);
36 ~element();
37
38 element &operator=(const element&);
39
40 // accessor functions
41 atomicNumber_t getNumber() const;
42 double getMass() const;
43 const unsigned char *getColor() const;
44 double getCovalentRadius() const;
45 double getElectronegativity() const;
46 double getVanDerWaalsRadius() const;
47 int getAtomicNumber() const;
48 double getValence() const;
49 int getNoValenceOrbitals() const;
50 double getHBondDistance(const int i) const;
51 double getHBondAngle(const int i) const;
52
53 std::string &getSymbol();
54 const std::string &getSymbol() const;
55 void setSymbol(const std::string &temp);
56
57 std::string &getName();
58 const std::string &getName() const;
59 void setName(const std::string &temp);
60
61 //> print element entries to screen
62 bool Output(std::ostream * const out) const;
63 bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
64
65 private:
66 double mass; //!< mass in g/mol
67 double CovalentRadius; //!< covalent radius
68 double Electronegativity; //!< electronegativity in Pauling units
69 double VanDerWaalsRadius; //!< can-der-Waals radius
70 int Z; //!< atomic number
71 std::string period; //!< period: n quantum number
72 std::string group; //!< group: l quantum number
73 std::string block; //!< block: l quantum number
74 double Valence; //!< number of valence electrons for this element
75 int NoValenceOrbitals; //!< number of valence orbitals, used for determining bond degree in molecule::CreateConnectmatrix()
76 double HBondDistance[NDIM]; //!< distance in Angstrom of this element to hydrogen (for single, double and triple bonds)
77 double HBondAngle[NDIM]; //!< typical angle for one, two, three bonded hydrogen (in degrees)
78 unsigned char color[3]; //!< typical color for this element (from Jmol)
79
80 std::string name; //!< atom name, i.e. "Hydrogen"
81 std::string symbol; //!< short form of the atom, i.e. "H"
82};
83
84std::ostream &operator<<(std::ostream&,const element&);
85
86#endif /* ELEMENT_HPP_ */
Note: See TracBrowser for help on using the repository browser.