PCA Application

Perform PCA/EDA calculations and output the results in plain text, NMD, and graphical formats.

prody_pca(coords, **kwargs)[source]

Perform PCA calculations for PDB or DCD format coords file.

Parameters:
  • aligned – trajectory is already aligned, default is False
  • extend – write NMD file for the model extended to “backbone” (“bb”) or “all” atoms of the residue, model must have one node per residue, default is ''
  • figall – save all figures, default is False
  • figcc – save cross-correlations figure, default is False
  • figdpi – figure resolution (dpi), default is 300
  • figformat – figure file format, default is 'pdf'
  • figheight – figure height (inch), default is 6.0
  • figproj – save projections onto specified subspaces, e.g. “1,2” for projections onto PCs 1 and 2; “1,2 1,3” for projections onto PCs 1,2 and 1, 3; “1 1,2,3” for projections onto PCs 1 and 1, 2, 3, default is ''
  • figsf – save square-fluctuations figure, default is False
  • figwidth – figure width (inch), default is 8.0
  • nmodes – number of non-zero eigenvectors (modes) to calculate, default is 10
  • numdelim – number delimiter, default is ' '
  • numext – numeric file extension, default is '.txt'
  • numformat – number output format, default is '%12g'
  • outall – write all outputs, default is False
  • outcc – write cross-correlations, default is False
  • outcov – write covariance matrix, default is False
  • outdir – output directory, default is '.'
  • outeig – write eigenvalues/vectors, default is False
  • outhm – write cross-correlations heatmap file, default is False
  • outnpz – write compressed ProDy data file, default is False
  • outproj – write projections onto PCs, default is False
  • outsf – write square-fluctuations, default is False
  • prefix – output file prefix, default is '_pca'
  • select – atom selection, default is "protein and name CA or nucleic and name P C4' C2"