API¶
The fundamental PRISM equation is written in Fourier space as
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.core package
- pyPRISM.calculate package
- pyPRISM.closure package
- pyPRISM.omega package
- pyPRISM.omega.DiscreteKoyama module
- pyPRISM.omega.FreelyJointedChain module
- pyPRISM.omega.FromArray module
- pyPRISM.omega.FromFile module
- pyPRISM.omega.Gaussian module
- pyPRISM.omega.GaussianRing module
- pyPRISM.omega.NoIntra module
- pyPRISM.omega.NonOverlappingFreelyJointedChain module
- pyPRISM.omega.Omega module
- pyPRISM.omega.SingleSite module
- pyPRISM.potential package
- pyPRISM.trajectory package
- pyPRISM.util package