Detailed Description

An IMP restraint using all defined Modeller restraints.

This is useful if you want to use Modeller restraints with an IMP optimizer, or in combination with IMP restraints.

Note: Currently only the coordinates of the atoms are translated between Modeller and IMP; thus, a Modeller restraint which uses any other attribute (e.g. charge) will not react if this attribute is changed by IMP.; This class is only available in Python.

Definition at line 410 of file modeller/__init__.py.

Public Member Functions
def	__init__
	Constructor. More...

Public Member Functions inherited from IMP::Restraint
	Restraint (Model *m, std::string name)

void	add_score_and_derivatives (ScoreAccumulator sa) const
	Perform the actual restraint scoring. More...

Restraint *	create_current_decomposition () const
	Decompose this restraint into constituent terms for the current conf. More...

Restraint *	create_decomposition () const
	Decompose this restraint into constituent terms. More...

virtual ScoringFunction *	create_scoring_function (double weight=1.0, double max=NO_MAX) const
	Create a scoring function with only this restraint. More...

virtual double	get_last_score () const

double	get_score () const

bool	get_was_good () const

void	set_weight (Float weight)

Float	get_weight () const

double	get_maximum_score () const

void	set_maximum_score (double s)

Public Member Functions inherited from IMP::ModelObject
	ModelObject (Model *m, std::string name)

bool	get_has_dependencies () const
	Return whether this object has dependencies computed. More...

bool	get_has_required_score_states () const
	Return whether score states are computed. More...

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const
	Get the interacting sets induced by this ModelObject. More...

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

const ScoreStatesTemp &	get_required_score_states () const
	Get the score states that are ancestors of this in the dependency graph. More...

void	set_has_dependencies (bool tf)
	Either invalidate the dependencies or ensure they are correct. More...

void	set_has_required_score_states (bool tf)
	Compute the required score states. More...

Public Member Functions inherited from IMP::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

virtual VersionInfo	get_version_info () const
	Get information about the module and version of the object. More...

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

virtual std::string	get_type_name () const

Additional Inherited Members
Protected Member Functions inherited from IMP::Restraint
virtual void	do_add_score_and_derivatives (ScoreAccumulator sa) const
	A restraint should override this to compute the score and derivatives. More...

virtual Restraints	do_create_current_decomposition () const

virtual Restraints	do_create_decomposition () const

ModelObjectsTemp	do_get_outputs () const

Protected Member Functions inherited from IMP::ModelObject
virtual ModelObjectsTemp	do_get_inputs () const =0

virtual ModelObjectsTemps	do_get_interactions () const

virtual void	handle_set_has_required_score_states (bool)

Protected Member Functions inherited from IMP::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Constructor & Destructor Documentation

def IMP.modeller.ModellerRestraints.__init__	(	self,
		model,
		modeller_model,
		particles
	)

Constructor.

Parameters

model	The IMP Model object.
modeller_model	The Modeller model object.
particles	A list of the IMP atoms (as Particle objects), in the same order as the Modeller atoms.

Note: since Modeller, unlike IMP, is sensitive to the ordering of atoms, it usually makes sense to create the model in Modeller and then use ModelLoader to load it into IMP, since that will preserve the Modeller atom ordering in IMP.

Definition at line 421 of file modeller/__init__.py.

The documentation for this class was generated from the following file:

modeller/__init__.py

Detailed Description

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation