pyPRISM.omega packageΒΆ
In PRISM, the molecular structure of molecules is encoded into intra-molecular correlation functions called \(\hat{\omega}(k)\). All connectivity and intra-molecular excluded volume is contained in these functions. During a PRISM calculation, \(\hat{\omega}(k)\) are specified as input and are held fixed during the solution procedure. While this leads to a decoupling of the intra-molecular and inter-molecular correlations within a given PRISM calculation, methods such as self-consistent PRISM offer a route to mitigating this potential problem. See Self-Consistent PRISM Method for more details.
pyPRISM offers several analytical form factors which are listed below. If you have an analytical \(\hat{\omega}(k)\) that is not listed, please consider filing an Issue on GitHub, implementing the \(\hat{\omega}(k)\) and sharing with the community. See Contributing for more details.
Alternatively, if no analytical form exists, \(\hat{\omega}(k)\) can be
calculated using a simulation. The pyPRISM.trajectory.Debyer
class
implements the Debye summation method for calculating \(\hat{\omega}(k)\)
from simulation.
Finally, the FromArray
and
FromFile
classes exist for loading
\(\hat{\omega}(k)\) calculated in memory or from another program.
- 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