| Commit | Date | |
|---|---|---|
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                [r28118]
                
                
                by 
        
  
    
   bugman
    
                 Improved the printouts from the relax library principle component analysis. This is in the pca_analysis() function of the lib.structure.pca module. | 2015-11-25 17:38:37 | Tree | 
| 
                
                [r28117]
                
                
                by 
        
  
    
   bugman
    
                 Created the Structure.test_pca_observers system test. This is for testing the new observer structures concept of the structure.pca user function. | 2015-11-25 17:38:34 | Tree | 
| 
                
                [r28116]
                
                
                by 
        
  
    
   bugman
    
                 Added support for 'observer' structures in the structure.pca user function. This allows a subset of the structures used in the PC analysis to have zero weight so that these | 2015-11-25 17:38:32 | Tree | 
| 
                
                [r28115]
                
                
                by 
        
  
    
   bugman
    
                 A weighted mean structure can now be calculated. This is for the calc_mean_structure() function of the relax library module lib.structure.statistics. | 2015-11-25 17:38:29 | Tree | 
| 
                
                [r28114]
                
                
                by 
        
  
    
   bugman
    
                 Expanded the Structure.test_pca system test checks to compare to the values from Gromacs. | 2015-11-25 17:38:27 | Tree | 
| 
                
                [r28113]
                
                
                by 
        
  
    
   bugman
    
                 Improved the graphs in the backend of the structure.pca user function. The graphs are now clustered so that different models of the same structure in the same data pipe | 2015-11-25 17:38:25 | Tree | 
| 
                
                [r28112]
                
                
                by 
        
  
    
   bugman
    
                 Created an initial Structure.test_pca system test. This executes the new structure.pca user function, and checks if data is stored in cdp.structure. | 2015-11-25 17:38:23 | Tree | 
| 2015-11-25 17:38:21 | Tree | |
| 
                
                [r28110]
                
                
                by 
        
  
    
   bugman
    
                 Added the Gromacs PCA results for the distribution.pdb file. This includes a script used to execute all parts of Gromacs and all output files. | 2015-11-25 17:38:18 | Tree | 
| 
                
                [r28109]
                
                
                by 
        
  
    
   bugman
    
                 The structure.pca user function now creates graphs of the PC projections. This includes PC1 vs. PC2, PC2 vs. PC3, etc. | 2015-11-25 17:38:15 | Tree |