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

source code

    object --+
             |
            MDParam

Known Subclasses:
  - HMCPropagationParam
  - , MDPropagationParam
  - , PlainMDPropagationParam

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)