Action_Thermostats
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        AutomationFragmentation_failures
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChemicalSpaceEvaluator
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Exclude_Hydrogens_annealWithBondGraph
        Fix_Verbose_Codepatterns
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        Gui_displays_atomic_force_velocity
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        PythonUI_with_named_parameters
        Recreated_GuiChecks
        StoppableMakroAction
        TremoloParser_IncreasedPrecision
        stable
      
      
        
          | 
            Last change
 on this file since e0b960 was             936a02, checked in by Frederik Heber <heber@…>, 14 years ago           | 
        
        
          | 
             
Creating data dir for bondtables, databases, and molecules. 
 
- Moved .db files from src/Element to data/databases.
 - Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables
as an initial bond table from geometry optimization of bielemental systems.
 - Added some abitrary molecules to data/molecules.
 - Added src/documentation/data.dox to explain purpose of the folder.
  
           | 
        
        
          
            
              - 
Property                 mode
 set to                 
100755
               
             
           | 
        
        
          | 
            File size:
            1.6 KB
           | 
        
      
      
| Rev | Line |   | 
|---|
| [274d45] | 1 | #atomicnumber numberofvalenceorbitals
 | 
|---|
| [14de469] | 2 | 1       0.10000000000000E+01
 | 
|---|
 | 3 | 2       0.20000000000000E+01
 | 
|---|
 | 4 | 3       0.10000000000000E+01
 | 
|---|
 | 5 | 4       0.20000000000000E+01
 | 
|---|
 | 6 | 5       0.30000000000000E+01
 | 
|---|
 | 7 | 6       0.40000000000000E+01
 | 
|---|
 | 8 | 7       0.50000000000000E+01
 | 
|---|
 | 9 | 8       0.60000000000000E+01
 | 
|---|
 | 10 | 9       0.70000000000000E+01
 | 
|---|
 | 11 | 10      0.80000000000000E+01
 | 
|---|
 | 12 | 11      0.10000000000000E+01
 | 
|---|
 | 13 | 12      0.40000000000000E+01
 | 
|---|
 | 14 | 13      .3000000000000000E+01
 | 
|---|
 | 15 | 14      0.40000000000000E+01
 | 
|---|
 | 16 | 15      0.50000000000000E+01
 | 
|---|
 | 17 | 16      0.60000000000000E+01
 | 
|---|
 | 18 | 17      0.70000000000000E+01
 | 
|---|
 | 19 | 18      0.80000000000000E+01
 | 
|---|
 | 20 | 19      0.30000000000000E+01
 | 
|---|
| [9fc556] | 21 | 20      0.40000000000000E+01
 | 
|---|
| [14de469] | 22 | 21      0.30000000000000E+01
 | 
|---|
 | 23 | 22      0.40000000000000E+01
 | 
|---|
 | 24 | 23      0.50000000000000E+01
 | 
|---|
 | 25 | 24      0.60000000000000E+01
 | 
|---|
 | 26 | 25      0.70000000000000E+01
 | 
|---|
 | 27 | 26      0.80000000000000E+01
 | 
|---|
 | 28 | 27      0.90000000000000E+01
 | 
|---|
 | 29 | 28      0.10000000000000E+02
 | 
|---|
 | 30 | 29      0.11000000000000E+02
 | 
|---|
 | 31 | 30      0.12000000000000E+02
 | 
|---|
 | 32 | 31      3.00000000000000000
 | 
|---|
 | 33 | 32      0.40000000000000E+01
 | 
|---|
 | 34 | 33      5.00000000000000000
 | 
|---|
 | 35 | 34      0.60000000000000E+01
 | 
|---|
 | 36 | 35      0.70000000000000E+01
 | 
|---|
 | 37 | 36      0.80000000000000E+01
 | 
|---|
 | 38 | 37      0.10000000000000E+01
 | 
|---|
 | 39 | 38      0.20000000000000E+01
 | 
|---|
 | 40 | 39      0.30000000000000E+01
 | 
|---|
 | 41 | 40      0.40000000000000E+01
 | 
|---|
 | 42 | 41      0.50000000000000E+01
 | 
|---|
 | 43 | 42      0.60000000000000E+01
 | 
|---|
 | 44 | 43      0.70000000000000E+01
 | 
|---|
 | 45 | 44      0.80000000000000E+01
 | 
|---|
 | 46 | 45      0.90000000000000E+01
 | 
|---|
 | 47 | 46      0.10000000000000E+02
 | 
|---|
 | 48 | 47      0.11000000000000E+02
 | 
|---|
 | 49 | 48      0.12000000000000E+02
 | 
|---|
 | 50 | 49      0.30000000000000E+01
 | 
|---|
 | 51 | 50      0.40000000000000E+01
 | 
|---|
 | 52 | 51      0.50000000000000E+01
 | 
|---|
 | 53 | 52      0.60000000000000E+01
 | 
|---|
 | 54 | 53      0.70000000000000E+01
 | 
|---|
 | 55 | 54      0.80000000000000E+01
 | 
|---|
 | 56 | 55      0.10000000000000E+01
 | 
|---|
 | 57 | 56      0.20000000000000E+01
 | 
|---|
 | 58 | 72      0.40000000000000E+01
 | 
|---|
 | 59 | 73      0.50000000000000E+01
 | 
|---|
 | 60 | 74      0.60000000000000E+01
 | 
|---|
 | 61 | 75      0.70000000000000E+01
 | 
|---|
 | 62 | 76      0.80000000000000E+01
 | 
|---|
 | 63 | 77      0.90000000000000E+01
 | 
|---|
 | 64 | 78      0.10000000000000E+02
 | 
|---|
 | 65 | 79      0.11000000000000E+02
 | 
|---|
 | 66 | 80      0.12000000000000E+02
 | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.