Changeset 9e5a04d

Timestamp:

Aug 18, 2008, 8:25:28 AM (16 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:

f3dc4c

Parents:

5e0d1f

Message:

Included missing silicon and took more or lesss sensible values for valence orbitals from a website

Location:

src

Files:

• Hbondangle.db (modified) (1 diff)
• Hbonddistance.db (modified) (1 diff)
• orbitals.db (modified) (2 diffs)

src/Hbondangle.db

@@ -4 +4 @@
 7       180     110     106.67
 8       180     104.5   -1
+14      180     120     109.5
 15      180     -1      -1
 16      180     -1      -1

src/Hbonddistance.db

@@ -5 +5 @@
 7       1.04    1.02    1.01
 8       0.96    0.957   -1
+14      1.48    1.48    1.48
 15      1.42    -1      -1
 16      1.35    -1      -1

src/orbitals.db

@@ -1 +1 @@
 1       1
 2       0
-3       7
-4       6
-5       5
+3       1
+4       2
+5       3
 6       4
 7       3
@@ -9 +9 @@
 9       1
 10      0
+11      1
+12      2
+13      3
+14      4
+15      3
+16      2
+17      1
+18      0
+19      1
+20      2
+21      3
+22      4
+23      5
+24      6
+25      4
+26      3
+27      3
+28      2
+29      2
+30      2
+31      3
+32      4
+33      3
+34      2
+35      1
+36      0
+37      1
+38      2
+39      3
+40      4
+41      5
+42      6
+43      6
+44      8
+45      4
+46      4
+47      1
+48      2
+49      3
+50      4
+51      3
+52      2
+53      1
+54      0
+55      1
+56      2
+57      3
+58      4
+59      3
+60      4
+61      3
+62      3
+63      3
+64      3
+65      4
+66      3
+67      3
+68      3
+69      3       
+70      3
+71      3
+72      4
+73      5
+74      6
+75      7
+76      8
+77      6
+78      6
+79      3
+80      2
+81      3
+82      4
+83      3
+84      4
+86      0
+88      2
+89      3
+90      4
+91      5
+92      6