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 4ee3df was 68cb0f, checked in by Frederik Heber <heber@…>, 17 years ago |
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introduced shieldings to analyzer and joiner
both now handle pcp.sigma_all...csv files just as pcp.forces.all. Therefore the data format in pcp/perturbed.c was adapted a bit, as we need a header.
periodentafel.hpp got periodentafel and element class from molecules.hpp
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-
Property mode
set to
100644
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File size:
1.4 KB
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| Rev | Line | |
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| [14de469] | 1 | /** \file element.cpp
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| 2 | *
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| 3 | * Function implementations for the class element.
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| 4 | *
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| 5 | */
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| 6 |
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| [68cb0f] | 7 | #include "periodentafel.hpp"
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| [14de469] | 8 |
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| 9 | /************************************* Functions for class element **********************************/
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| 10 |
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| 11 | /** Constructor of class element.
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| 12 | */
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| [27c6be] | 13 | element::element() {
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| 14 | Z = -1;
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| 15 | No = -1;
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| 16 | previous = NULL;
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| 17 | next = NULL;
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| 18 | sort = NULL;
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| 19 | };
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| [14de469] | 20 |
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| 21 | /** Destructor of class element.
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| 22 | */
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| 23 | element::~element() {};
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| 24 |
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| 25 | /** Prints element data to \a *out.
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| 26 | * \param *out outstream
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| 27 | */
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| 28 | bool element::Output(ofstream *out) const
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| 29 | {
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| 30 | if (out != NULL) {
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| 31 | *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
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| 32 | //*out << Z << "\t" << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
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| 33 | return true;
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| 34 | } else
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| 35 | return false;
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| 36 | };
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| 37 |
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| 38 | /** Prints element data to \a *out.
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| 39 | * \param *out outstream
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| 40 | * \param No cardinal number of element
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| 41 | * \param NoOfAtoms total number of atom of this element type
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| 42 | */
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| [fa40b5] | 43 | bool element::Checkout(ofstream *out, const int Number, const int NoOfAtoms) const
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| [14de469] | 44 | {
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| 45 | if (out != NULL) {
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| [fa40b5] | 46 | *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
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| [14de469] | 47 | return true;
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| 48 | } else
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| 49 | return false;
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| 50 | };
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