IMP.modeller.ModellerRestraints Class Reference

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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.

Parameters:

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

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.

Examples: modeller restraints in imp

Inheritance diagram for IMP.modeller.ModellerRestraints:

List of all members.

Public Member Functions
def	do_show
def	get_input_containers
def	get_input_particles
def	get_version_info
def	unprotected_evaluate
Public Member Functions inherited from IMP::Restraint
	Restraint (Model *m, std::string name)
Restraint *	create_current_decomposition () const
	Decompose this restraint into constituent terms for the current conf.
Restraint *	create_decomposition () const
	Decompose this restraint into constituent terms.
double	evaluate (bool calc_derivs) const
	Return the score for this restraint for the current state of the model.
double	evaluate_if_below (bool calc_derivatives, double max) const
	See Model::evaluate_with_maximum()
double	evaluate_if_good (bool calc_derivatives) const
	See Model::evaluate_if_good()
double	get_last_score () const
bool	get_was_good () const
virtual double	unprotected_evaluate (DerivativeAccumulator *) const =0
virtual double	unprotected_evaluate_if_good (DerivativeAccumulator *da, double max) const
virtual double	unprotected_evaluate_if_below (DerivativeAccumulator *da, double max) const
virtual ContainersTemp	get_input_containers () const =0
virtual ParticlesTemp	get_input_particles () const =0
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)
ModelObjectsTemp	get_inputs () const
Model *	get_model () const
ModelObjectsTemp	get_outputs () const
Public Member Functions inherited from IMP::base::Object
std::size_t	__hash__ () const
virtual std::string	get_type_name () const =0
	Return a string identifying the type of the object.
virtual IMP::base::VersionInfo	get_version_info () const =0
	Get information about the module and version of the object.
void	set_check_level (CheckLevel l)
void	set_log_level (LogLevel l)
	Set the logging level used in this object.
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)

Additional Inherited Members
Protected Member Functions inherited from IMP::Restraint
virtual Restraints	do_create_current_decomposition () const
virtual Restraints	do_create_decomposition () const
Protected Member Functions inherited from IMP::ModelObject
virtual ModelObjectsTemp	do_get_inputs () const =0
virtual ModelObjectsTemp	do_get_outputs () const =0
virtual void	do_update_dependencies (const DependencyGraph &, const DependencyGraphVertexIndex &)
void	update_dependencies (const DependencyGraph &dg, const DependencyGraphVertexIndex &index)
Protected Member Functions inherited from IMP::base::Object
	Object (std::string name)

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

• modeller/__init__.py