Class: SystemCounts

Entity counts across the simulated system.

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

         classDiagram
    class SystemCounts
    click SystemCounts href "../../classes/SystemCounts/"
      SystemCounts : salt_concentration
        
          
    
        
        
        SystemCounts --> "0..1" ConcentrationQuantity : salt_concentration
        click ConcentrationQuantity href "../../classes/ConcentrationQuantity/"
    

        
      SystemCounts : total_atom_count
        
      SystemCounts : total_molecule_count
        
      SystemCounts : unique_molecule_count
        
      
    

Slots

Name	Cardinality and Range	Description	Inheritance
total_molecule_count	0..1 integer	Total number of simulated molecules, defined as bonded atoms or beads	direct
total_atom_count	0..1 integer	Total number of atoms in the simulation	direct
unique_molecule_count	0..1 integer	Number of unique simulated molecules, defined as bonded atoms or beads	direct
salt_concentration	0..1 ConcentrationQuantity	Concentration of salt in the solution	direct

Usages

used by	used in	type	used
SystemComposition	system_counts	range	SystemCounts

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/SystemCounts
native	https://CCPBioSim.ac.uk/biosim-schema/SystemCounts

LinkML Source

Direct

name: SystemCounts
description: Entity counts across the simulated system.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
slots:
- total_molecule_count
- total_atom_count
- unique_molecule_count
- salt_concentration

Induced

name: SystemCounts
description: Entity counts across the simulated system.
from_schema: https://CCPBioSim.ac.uk/biosim-schema/
attributes:
  total_molecule_count:
    name: total_molecule_count
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: toptrajparser
          key: total_molecule_count
    description: Total number of simulated molecules, defined as bonded atoms or beads.
    examples:
    - value: '1'
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SystemCounts
    domain_of:
    - SystemCounts
    range: integer
    minimum_value: 0
  total_atom_count:
    name: total_atom_count
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: toptrajparser
          key: total_atom_count
    description: Total number of atoms in the simulation.
    examples:
    - value: '1'
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SystemCounts
    domain_of:
    - SystemCounts
    range: integer
    minimum_value: 0
  unique_molecule_count:
    name: unique_molecule_count
    annotations:
      engine_mapping:
        tag: engine_mapping
        value:
        - engine: toptrajparser
          key: unique_molecule_count
    description: Number of unique simulated molecules, defined as bonded atoms or
      beads.
    examples:
    - value: '1'
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SystemCounts
    domain_of:
    - SystemCounts
    range: integer
    minimum_value: 0
  salt_concentration:
    name: salt_concentration
    description: Concentration of salt in the solution.
    examples:
    - value: '1'
    from_schema: https://CCPBioSim.ac.uk/biosim-schema/
    rank: 1000
    owner: SystemCounts
    domain_of:
    - SystemCounts
    range: ConcentrationQuantity