Changeset 3b1c36 for src/Element

Timestamp:

Oct 11, 2015, 7:11:38 AM (9 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:

2f429e

Parents:

c85c2e

git-author:

Frederik Heber <heber@…> (09/11/15 06:40:03)

git-committer:

Frederik Heber <heber@…> (10/11/15 07:11:38)

Message:

Entered HBondDistance results from VSpeShape into elements_db.

• we now have single bond distances for all elements from 1 to 37. They are mostly consistent with the old values (but some are not, e.g. for element no 20, but they look like copied).

File:

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

src/Element/elements_db.cpp

@@ -258 +258 @@
 const char *HbonddistanceDB =\
 "#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
-1       0.74    -1      -1\n\
-2       0.77429209      -1      -1\n\
-5       1.23    1.19    1.18\n\
-6       1.09    1.076   1.06\n\
-7       1.04    1.02    1.01\n\
-8       0.96    0.957   -1\n\
-11 1.94 -1 -1\n\
-14      1.48    1.48    1.48\n\
-15      1.42    -1      -1\n\
-16      1.35    -1      -1\n\
-17      1.31    -1      -1\n\
-20      1.09    1.09    -1\n\
-34      1.47    -1      -1\n\
-35      1.44    -1      -1\n\
+1       0.741283  -1. -1.\n\
+2       0  -1. -1.\n\
+3       1.65217  -1. -1.\n\
+4       1.3455  -1. -1.\n\
+5       1.1962  1.19 1.18\n\
+6       1.09234  1.076 1.06\n\
+7       1.00154  1.02 1.01\n\
+8       0.941566  0.957 -1.\n\
+9       0.958865  -1. -1.\n\
+10      0  -1. -1.\n\
+11      1.9426  -1. -1.\n\
+12      1.73705  -1. -1.\n\
+13      1.60991  -1. -1.\n\
+14      1.49796  1.48 1.48\n\
+15      1.39145  -1. -1.\n\
+16      1.32987  -1. -1.\n\
+17      1.31403  -1. -1.\n\
+18      0  -1. -1.\n\
+19      2.38168  -1. -1.\n\
+20      2.39602  -1. -1.\n\
+21      1.69169  -1. -1.\n\
+22      1.69817  -1. -1.\n\
+23      1.75022  -1. -1.\n\
+24      1.79185  -1. -1.\n\
+25      1.49581  -1. -1.\n\
+26      1.76215  -1. -1.\n\
+27      1.4284  -1. -1.\n\
+28      1.56442  -1. -1.\n\
+29      2.00512  -1. -1.\n\
+30      1.55672  -1. -1.\n\
+31      1.58872  -1. -1.\n\
+32      1.5484  -1. -1.\n\
+33      1.47208  -1. -1.\n\
+34      1.43322  -1. -1.\n\
+35      1.45079  -1. -1.\n\
+36      0  -1. -1.\n\
 ";