API

The fundamental PRISM equation is written in Fourier space as

\[\hat{H}(k) = \hat{\Omega}(k)\hat{C}(k) \left[\hat{\Omega}(k) + \hat{H}(k)\right]\]

where \(\hat{H}(k)\) is the total correlation function, \(\hat{\Omega}(k)\) is the intra-molecular correlation function, and \(\hat{C}(k)\) is the direct correlation function. At each wavenumber \(k\), each of these variables is an \(n \times n\) matrix of values, where \(n\) is the number of components or site types in the system. The goal of any PRISM calculation is to obtain the full set of partial correlation functions. Using these correlation functions, a number of structural and thermodynamic properties can be calculated.

The pyPRISM.core module holds the fundamental data structures that carry out the PRISM calculation.

The pyPRISM.calculate module provides a number of functions which use solved pyPRISM.core.PRISM objects to calculate structural and thermodynamic parameters.

The pyPRISM.closure module provides closure objects which are necessary for solving the PRISM equations.

The pyPRISM.omega module provides analytical intra-molecular correlation (\(\hat{\omega}(k)\)) functions along with methods for loading them from memory or files.

The pyPRISM.potential module provides pair potentials for describing the inter-molecular interactions in a system. Pairwise interactions are also how the chemistry of the system is described.

The pyPRISM.trajectory module contains classes for working with molecular simulation trajectories.

The pyPRISM.util module provides various global helper functions which do not fall under the above categories.

See the Tutorial for more information on the details of using pyPRISM and the PRISM theory formalism.

pyPRISM.test()[source]

Run all tests using pytest.

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