Uses of Class
ffx.potential.cli.TopologyOptions
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
The Potential CLI package defines reusable options for PicoCLI command line scripts.
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Uses of TopologyOptions in ffx.algorithms.cli
Modifier and TypeMethodDescriptionMultiDynamicsOptions.openFile
(AlgorithmFunctions algorithmFunctions, TopologyOptions topologyOptions, int threadsPer, String toOpen, int topNum, AlchemicalOptions alchemicalOptions, File structureFile, int rank) Opens a file and processes it. -
Uses of TopologyOptions in ffx.potential.cli
Modifier and TypeMethodDescriptionAlchemicalOptions.openFile
(PotentialsFunctions potentialFunctions, TopologyOptions topologyOptions, int threadsPer, String toOpen, int topNum) Opens a File to a MolecularAssembly for alchemistry.AlchemicalOptions.processFile
(TopologyOptions topologyOptions, MolecularAssembly molecularAssembly, int topNum) Performs processing on a MolecularAssembly for alchemistry.