Optimizer

• Collapser
• Collapser
  • Collapser.__init__()
  • Collapser.optimize()
• Periodic Collapser
• PeriodicCollapser
  • PeriodicCollapser.__init__()
  • PeriodicCollapser.optimize()
• MCHammer
• MCHammer
  • MCHammer.__init__()
  • MCHammer.optimize()
• Spinner
• Spinner
  • Spinner.__init__()
  • Spinner.optimize()
• Null Optimizer
• NullOptimizer
  • NullOptimizer.optimize()

class Optimizer

Bases: object

An abstract base class for optimizers.

An optimizer is used to change the structure of the molecule under construction to be more realistic.

Methods

optimize(state)

Optimize the structure of a molecule under construction.

optimize(state)

Optimize the structure of a molecule under construction.

Parameters:

state (ConstructionState) – The molecule being constructed.

Returns:

The optimized construction state.

Return type:

ConstructionState