Package src :: Package toplevel :: Module Forces :: Class Forces
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Class Forces

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Contains the atomic force vector, and a structure to hold system energies.

Instance Methods [hide private]
 
__init__(self) source code
 
__getattr__(self, name) source code
 
__setattr__(self, name, val) source code
 
initializeEnergies(self, app)
Initialize the energies structure.
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reset(self)
Reset data members to default values.
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ForceField
makeForceField(self, phys, *args)
Create a new MDL force field.
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removeForceField(self, ff)
Remove the passed force field from the member list.
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numpy.ndarray
randomForce(self, phys, seed)
Compute a random (x, y, z) force.
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Instance Variables [hide private]
  myForceFields
Array of MDL force fields
  energies
Holds system energies
Method Details [hide private]

makeForceField(self, phys, *args)

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Create a new MDL force field.

Parameters:
  • phys (Physical) - The physical system.
  • args (tuple) - Python tuple, may have no values or a string "charmm"
Returns: ForceField
Newly instantiated MDL force field.

removeForceField(self, ff)

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Remove the passed force field from the member list.

Parameters:
  • ff (ForceField) - MDL force field.

randomForce(self, phys, seed)

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Compute a random (x, y, z) force.

Parameters:
  • phys (Physical) - The physical system.
  • seed (integer) - Random number generator seed.
Returns: numpy.ndarray
The random force as a three-element array (x,y,z)