Class: Rafflesia::SimulationGromacsMdpSettings

Inherits:
Types::BaseModel
  • Object
show all
Defined in:
lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb

Constant Summary collapse

HASH_ATTRS = 
{
  compressed_output_step_interval: :compressed_output_step_interval,
  constraints: :constraints,
  coulomb_type: :coulomb_type,
  cutoff_scheme: :cutoff_scheme,
  duration_ps: :duration_ps,
  integrator: :integrator,
  neighbor_search_step_interval: :neighbor_search_step_interval,
  pressure_coupling: :pressure_coupling,
  reference_pressure_bar: :reference_pressure_bar,
  reference_temperature_kelvin: :reference_temperature_kelvin,
  step_count: :step_count,
  temperature_coupling: :temperature_coupling,
  temperature_groups: :temperature_groups,
  time_step_ps: :time_step_ps,
  vdw_type: :vdw_type
}.freeze

Instance Attribute Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(json) ⇒ SimulationGromacsMdpSettings

Returns a new instance of SimulationGromacsMdpSettings.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 43

def initialize(json)
  super()
  hash = self.class.normalize(json)
  @compressed_output_step_interval = hash[:compressed_output_step_interval]
  @constraints = hash[:constraints]
  @coulomb_type = hash[:coulomb_type]
  @cutoff_scheme = hash[:cutoff_scheme]
  @duration_ps = hash[:duration_ps]
  @integrator = hash[:integrator]
  @neighbor_search_step_interval = hash[:neighbor_search_step_interval]
  @pressure_coupling = hash[:pressure_coupling]
  @reference_pressure_bar = hash[:reference_pressure_bar]
  @reference_temperature_kelvin = hash[:reference_temperature_kelvin]
  @step_count = hash[:step_count]
  @temperature_coupling = hash[:temperature_coupling]
  @temperature_groups = hash[:temperature_groups]
  @time_step_ps = hash[:time_step_ps]
  @vdw_type = hash[:vdw_type]
end

Instance Attribute Details

#compressed_output_step_interval ⇒ Object

Returns the value of attribute compressed_output_step_interval.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def compressed_output_step_interval
  @compressed_output_step_interval
end

#constraints ⇒ Object

Returns the value of attribute constraints.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def constraints
  @constraints
end

#coulomb_type ⇒ Object

Returns the value of attribute coulomb_type.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def coulomb_type
  @coulomb_type
end

#cutoff_scheme ⇒ Object

Returns the value of attribute cutoff_scheme.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def cutoff_scheme
  @cutoff_scheme
end

#duration_ps ⇒ Object

Returns the value of attribute duration_ps.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def duration_ps
  @duration_ps
end

#integrator ⇒ Object

Returns the value of attribute integrator.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def integrator
  @integrator
end

#neighbor_search_step_interval ⇒ Object

Returns the value of attribute neighbor_search_step_interval.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def neighbor_search_step_interval
  @neighbor_search_step_interval
end

#pressure_coupling ⇒ Object

Returns the value of attribute pressure_coupling.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def pressure_coupling
  @pressure_coupling
end

#reference_pressure_bar ⇒ Object

Returns the value of attribute reference_pressure_bar.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def reference_pressure_bar
  @reference_pressure_bar
end

#reference_temperature_kelvin ⇒ Object

Returns the value of attribute reference_temperature_kelvin.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def reference_temperature_kelvin
  @reference_temperature_kelvin
end

#step_count ⇒ Object

Returns the value of attribute step_count.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def step_count
  @step_count
end

#temperature_coupling ⇒ Object

Returns the value of attribute temperature_coupling.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def temperature_coupling
  @temperature_coupling
end

#temperature_groups ⇒ Object

Returns the value of attribute temperature_groups.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def temperature_groups
  @temperature_groups
end

#time_step_ps ⇒ Object

Returns the value of attribute time_step_ps.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def time_step_ps
  @time_step_ps
end

#vdw_type ⇒ Object

Returns the value of attribute vdw_type.



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# File 'lib/rafflesia/simulations/simulation_gromacs_mdp_settings.rb', line 26

def vdw_type
  @vdw_type
end