Package csb :: Package statistics :: Package samplers :: Package mc :: Module neqsteppropagator :: Class MDParam

Class MDParam

object --+
         |
        MDParam

Known Subclasses:

Holds all required information for calculating a MD trajectory.

Instance Methods

__init__(self, timestep, traj_length, gradient, temperature=1.0, integrator=<class 'csb.numeric.integrators.FastLeapFrog'>, mass_matrix=None)
x.__init__(...) initializes x; see help(type(x)) for signature

source code

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties
	gradient
	integrator
	mass_matrix
	temperature
	timestep
	traj_length
Inherited from `object`: `__class__`

Method Details

init(self, timestep, traj_length, gradient, temperature=1.0, integrator=<class 'csb.numeric.integrators.FastLeapFrog'>, mass_matrix=None)
(Constructor)

source code

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

timestep (float) - integration timestep
traj_length (int) - MD trajectory length
gradient (callable) - gradient governing the equations of motion, function of position array and time
temperature (float) - System temperature for drawing momenta from the Maxwell distribution
integrator (AbstractIntegrator) - Integration scheme to be utilized
mass_matrix (InvertibleMatrix) - mass matrix for kinetic energy definition

Overrides: object.__init__

(inherited documentation)

Property Details

gradient

Get Method:: unreachable.gradient(self)
Set Method:: unreachable.gradient(self, value)

integrator

Get Method:: unreachable.integrator(self)
Set Method:: unreachable.integrator(self, value)

mass_matrix

Get Method:: unreachable.mass_matrix(self)
Set Method:: unreachable.mass_matrix(self, value)

temperature

Get Method:: unreachable.temperature(self)
Set Method:: unreachable.temperature(self, value)

timestep

Get Method:: unreachable.timestep(self)
Set Method:: unreachable.timestep(self, value)

traj_length

Get Method:: unreachable.traj_length(self)
Set Method:: unreachable.traj_length(self, value)