-
i tried to load PCA model by pca calculated data. i have the below PCA data to load PCA model
-Mean
-eigenvectors
-eigenvalues
PCA component - 7
Num of row (x,y,z,x,y,z..) - 15420
i need pca_ba…
-
Error when reading Gaussian files with HPModes frequencies. filetypes.py checks for the presence of "Haromic" two places, obvious misspelling. Does this mean no one has used the HPModes keyword? We sh…
-
Depending on how many modes are requested to be calculated, the 6 trival (eigenvalue = 0) modes are changed. The non-trival modes remain the same.
Why are the trival modes changed, shouldn't they al…
-
Analyzing here the dataset as is in the `munged-with-time` right now - some quick notes I made on trajectory lengths:
```
That’s 969 clones active, 3920256 frames total, /4: 980.064 microseconds.
…
-
Is anyone working with graph edit distance? https://en.wikipedia.org/wiki/Graph_edit_distance
Where should this function go in the project tree? Can I create a new file in the source directory for di…
-
It seems the selection of eigenvalues and eigenvectors of 'eigs_sym' are unstable? (note that d = 2 below)
 method for the `TICA` class (or if it exists already). S…
-
I have started with a X-ray structure of an enzyme and performed md simulation in both apo and holo states. I want to perform pca first by superimposing the backbone to the X-ray structure. The docume…
-
With the merge of 5c5a05fee23979b27dc1a86ecbaea7b9760d0f7e (@tom-albrecht introduced the memory efficient PCA), the PCA calculation gives wrong results if (sample size) >= (3\* coordinate size) - e.g…