sphericalHarmonicDecomposition 1.0.2

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Spherical Harmonic Decomposition

This project contains a python class SHD that provides functionalities to perform Spherical Harmonic Decompositions on trajectories.

Features:

• Convert cartesian coordinates to spherical and vice versa.
• Load trajectory data from different file formats.
• Distribute trajectory points along a generated grid.
• Compute the spherical harmonic expansion of the trajectory.
• Compute tension and bending coefficients.
• Plot the spectrum of the spherical harmonic expansion.

Installation

The package can be installed using pip:

pip install sphericalHarmonicDecomposition

Requirements:

This class leverages several libraries including:

• numpy
• matplotlib
• icosphere
• orthopoly
• MDAnalysis
• scipy

Make sure these libraries are installed to use this class effectively.

Usage:

To use the class, instantiate an object of SHD and then call the desired methods. For instance:

from sphericalHarmonicDecomposition import SHD

sph = SHD(name="SPH",
          Lmin=2,Lmax=10,
          expansionMode="abs",
          radiusMode="expansion")

sph.loadSPtraj("traj.sp")

sph.generateIcosahedralGrid(2)
sph.distributeTrajPointsAlongGrid()

sph.sphericalHarmonicExpansion()
sph.compute()