BaseSimulationProtocols¶

class openff.evaluator.protocols.utils.BaseSimulationProtocols(build_coordinates, assign_parameters, energy_minimisation, equilibration_simulation, production_simulation, analysis_protocol, converge_uncertainty, extract_uncorrelated_trajectory, extract_uncorrelated_statistics)¶

__init__()¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`()	Initialize self.
`count`(value, /)	Return number of occurrences of value.
`index`(value[, start, stop])	Return first index of value.

Attributes

`analysis_protocol`	Alias for field number 5
`assign_parameters`	Alias for field number 1
`build_coordinates`	Alias for field number 0
`converge_uncertainty`	Alias for field number 6
`energy_minimisation`	Alias for field number 2
`equilibration_simulation`	Alias for field number 3
`extract_uncorrelated_statistics`	Alias for field number 8
`extract_uncorrelated_trajectory`	Alias for field number 7
`production_simulation`	Alias for field number 4

analysis_protocol¶: Alias for field number 5

assign_parameters¶: Alias for field number 1

build_coordinates¶: Alias for field number 0

converge_uncertainty¶: Alias for field number 6

count(value, /)¶: Return number of occurrences of value.

energy_minimisation¶: Alias for field number 2

equilibration_simulation¶: Alias for field number 3

extract_uncorrelated_statistics¶: Alias for field number 8

extract_uncorrelated_trajectory¶: Alias for field number 7

index(value, start=0, stop=9223372036854775807, /)¶

Return first index of value.

Raises ValueError if the value is not present.

production_simulation¶: Alias for field number 4