Class: Ensemble

Simulation ensemble/thermodynamic properties.

URI: https://CCPBioSim.ac.uk/biosim-schema/Ensemble

         classDiagram
    class Ensemble
    click Ensemble href "../../classes/Ensemble/"
      Ensemble : ensemble_type
        
          
    
        
        
        Ensemble --> "0..1" EnsembleType : ensemble_type
        click EnsembleType href "../../enums/EnsembleType/"
    

        
      Ensemble : random_seed
        
      
    

Slots

Name	Cardinality and Range	Description	Inheritance
ensemble_type	0..1 EnsembleType	List of ensemble types used in the simulation	direct
random_seed	0..1 integer	Random number used to set (a) distribution of velocities across particles at …	direct

Usages

used by	used in	type	used
SimulationSettings	ensemble	range	Ensemble

Identifier and Mapping Information

Schema Source

• from schema: https://CCPBioSim.ac.uk/biosim-schema/

Mappings

Mapping Type	Mapped Value
self	https://CCPBioSim.ac.uk/biosim-schema/Ensemble
native	https://CCPBioSim.ac.uk/biosim-schema/Ensemble

LinkML Source

Direct

name: Ensemble
description: Simulation ensemble/thermodynamic properties.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
slots:
- ensemble_type
- random_seed

Induced

name: Ensemble
description: Simulation ensemble/thermodynamic properties.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
attributes:
  ensemble_type:
    name: ensemble_type
    description: List of ensemble types used in the simulation.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: Ensemble
    domain_of:
    - Ensemble
    range: EnsembleType
  random_seed:
    name: random_seed
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: amber
          key: ig
        - engine: gromacs
          key: ld-seed
    description: Random number used to set (a) distribution of velocities across particles
      at the start of a simulation and (b) pseudo-random values for dynamics/couplings,
      given as an integer.
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: Ensemble
    domain_of:
    - Ensemble
    range: integer