Changeset 67c92b for src/elements_db.cpp

Timestamp:

Feb 3, 2011, 9:51:18 AM (14 years ago)

Author:

Frederik Heber <heber@…>

Branches:

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

Children:

be945c

Parents:

ea430a

git-author:

Frederik Heber <heber@…> (12/17/10 18:51:30)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:18)

Message:

Added Electronegativity database and member value to class element.

• periodentafel contains new loading functions.
• also all periodentafel::load...() now accept reference of istream, not pointer. This causes changes in PeriodentafelUnitTest.

File:

• src/elements_db.cpp (modified) (1 diff)

src/elements_db.cpp

@@ -135 +135 @@
 ";
 
+const char *ElectronegativitiesDB =\
+"#atomic number\tEN [Pauling units], taken from http://en.wikipedia.org/wiki/Electronegativities_of_the_elements_%28data_page%29\n\
+1 2.2\n\
+2 -1\n\
+3 0.98\n\
+4 1.57\n\
+5 2.04\n\
+6 2.55\n\
+7 3.04\n\
+8 3.44\n\
+9  3.98\n\
+10  -1\n\
+11  0.93\n\
+12  1.31\n\
+13  1.61\n\
+14  1.90\n\
+15  2.19\n\
+16  2.58\n\
+17  3.16\n\
+18  -1\n\
+19  0.82\n\
+20  1.00\n\
+21  1.36\n\
+22  1.54\n\
+23  1.63\n\
+24  1.66\n\
+25  1.55\n\
+26  1.83\n\
+27  1.88\n\
+28  1.91\n\
+29  1.90\n\
+30  1.65\n\
+31  1.81\n\
+32  2.01\n\
+33  2.18\n\
+34  2.55\n\
+35  2.96\n\
+36  3.00\n\
+37  0.82\n\
+38  0.95\n\
+39  1.22\n\
+40  1.33\n\
+41  1.6\n\
+42  2.16\n\
+43  1.9\n\
+44  2.2\n\
+45  2.28\n\
+46  2.20\n\
+47  1.93\n\
+48  1.69\n\
+49  1.78\n\
+50  1.96\n\
+51  2.05\n\
+52  2.1\n\
+53  2.66\n\
+54  2.6\n\
+55  0.79\n\
+56  0.89\n\
+57  1.10\n\
+58  1.12\n\
+59  1.13\n\
+60  1.14\n\
+61  -1\n\
+62  1.17\n\
+63  -1\n\
+64  1.20\n\
+65  -1\n\
+66  1.22\n\
+67  1.23\n\
+68  1.24\n\
+69  1.25\n\
+70  -1\n\
+71  1.27\n\
+72  1.3\n\
+73  1.5\n\
+74  2.36\n\
+75  1.9\n\
+76  2.2\n\
+77  2.20\n\
+78  2.28\n\
+79  2.54\n\
+80  2.00\n\
+81  1.62\n\
+82  2.33\n\
+83  2.02\n\
+84  2.0\n\
+85  2.2\n\
+86  -1\n\
+87  0.7\n\
+88  0.9\n\
+89  1.1\n\
+90  1.3\n\
+91  1.5\n\
+92  1.38\n\
+93  1.36\n\
+94  1.28\n\
+95  1.3\n\
+96  1.3\n\
+97  1.3\n\
+98  1.3\n\
+99  1.3\n\
+100 1.3\n\
+101 1.3\n\
+102 1.3\n\
+";
+
 const char *HbonddistanceDB =\
 "#atomic number bond distances for single, double and triple bond (-1 no bond)\n\