Create an interatomic distance fluctuation correlation matrix.
pipes: The data pipes to generate the interatomic distance fluctuation correlation matrix for.
models: The list of models for each data pipe to generate the interatomic distance fluctuation correlation matrix for. The number of elements must match the pipes argument. If no models are given, then all will be used.
molecules: The list of molecules for each data pipe to generate the interatomic distance fluctuation correlation matrix for. This allows differently named molecules in the same or different data pipes to be superimposed. The number of elements must match the pipes argument. If no molecules are given, then all will be used.
atom_id: The atom identification string of the coordinates of interest. This can be used to restrict the correlation matrix to one atom per residue, for example.
measure: The type of fluctuation to investigate. This allows for both interatomic distance and vector angle fluctuations to be calculated.
file: The name of the text file to create.
format: The output format. For all formats other than the text file, a second file will be created with the same name as the text file but with the appropriate file extension added.
dir: The directory to save the file to.
force: A flag which if set to True will cause any pre-existing files to be overwritten.
This is used to visualise the interatomic fluctuations between different structures. By setting the measure argument, different categories of fluctuations can seen:
For the output file, the currently supported formats are:
Support for multiple structures is provided by the data pipes, model numbers and molecule names arguments. Each data pipe, model and molecule combination will be treated as a separate structure. As only atomic coordinates with the same residue name and number and atom name will be assembled, structures with slightly different atomic structures can be compared. If the list of models is not supplied, then all models of all data pipes will be used. If the optional molecules list is supplied, each molecule in the list will be considered as a separate structure for comparison between each other.
The atom ID string, which uses the same notation as the spin ID, can be used to restrict the coordinates compared to a subset of molecules, residues, or atoms. For example to only use backbone heavy atoms in a protein, set the atom ID to `@N,C,CA,O', assuming those are the names of the atoms in the 3D structural file.
To create the interatomic distance fluctuation correlation matrix for the models 1, 3, and 5, type:
[numbers=none] relax> structure.atomic_fluctuations(models=[[1, 3, 5]], file='atomic_fluctuation_matrix')
To create the interatomic distance fluctuation correlation matrix for the molecules `A', `B', `C', and `D', type:
[numbers=none] relax> structure.atomic_fluctuations(molecules=[['A', 'B', 'C', 'D']], file='atomic_fluctuation_matrix')