IMP logo
IMP Reference Guide  develop.af393bce43,2020/02/22
The Integrative Modeling Platform
IMP.modeller.ModellerRestraints Class Reference

An IMP restraint using all defined Modeller restraints. More...

+ Inheritance diagram for IMP.modeller.ModellerRestraints:

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 419 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...
 
Restraintcreate_current_decomposition () const
 Decompose this restraint into constituent terms for the current conf. More...
 
Restraintcreate_decomposition () const
 Decompose this restraint into constituent terms. More...
 
virtual ScoringFunctioncreate_scoring_function (double weight=1.0, double max=NO_MAX) const
 Create a scoring function with only this restraint. More...
 
virtual RestraintInfoget_dynamic_info () const
 
virtual double get_last_score () const
 
double get_score () const
 
virtual RestraintInfoget_static_info () 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...
 
Modelget_model () const
 
ModelObjectsTemp get_outputs () const
 
const ScoreStatesTempget_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
modelThe IMP Model object.
modeller_modelThe Modeller model object.
particlesA 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 430 of file modeller/__init__.py.


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