source: src/element.cpp@ ba9f5b

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 ba9f5b was 112b09, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added #include "Helpers/MemDebug.hpp" to all .cpp files
  • Property mode set to 100755
File size: 1.7 KB
Line 
1/** \file element.cpp
2 *
3 * Function implementations for the class element.
4 *
5 */
6
7#include "Helpers/MemDebug.hpp"
8
9#include <iomanip>
10#include <fstream>
11
12#include "element.hpp"
13
14using namespace std;
15
16/************************************* Functions for class element **********************************/
17
18/** Constructor of class element.
19 */
20element::element() :
21 mass(0),
22 CovalentRadius(0),
23 VanDerWaalsRadius(0),
24 Z(-1),
25 previous(NULL),
26 next(NULL),
27 sort(NULL),
28 No(-1),
29 Valence(0),
30 NoValenceOrbitals(0)
31{
32};
33
34/** Destructor of class element.
35 */
36element::~element() {};
37
38/** Prints element data to \a *out.
39 * \param *out outstream
40 */
41bool element::Output(ostream * const out) const
42{
43 if (out != NULL) {
44 *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
45 //*out << Z << "\t" << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
46 return true;
47 } else
48 return false;
49};
50
51/** Prints element data to \a *out.
52 * \param *out outstream
53 * \param No cardinal number of element
54 * \param NoOfAtoms total number of atom of this element type
55 */
56bool element::Checkout(ostream * const out, const int Number, const int NoOfAtoms) const
57{
58 if (out != NULL) {
59 *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
60 return true;
61 } else
62 return false;
63};
64
65atomicNumber_t element::getNumber() const{
66 return Z;
67}
68
69string element::getSymbol() const{
70 return string(symbol);
71}
Note: See TracBrowser for help on using the repository browser.