IMP  2.4.0
The Integrative Modeling Platform
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IMP::isd::MolecularDynamicsMover Class Reference

Modify a set of continuous variables using a MD simulation. More...

#include <IMP/isd/MolecularDynamicsMover.h>

+ Inheritance diagram for IMP::isd::MolecularDynamicsMover:

Detailed Description

Modify a set of continuous variables using a MD simulation.

See Also
MonteCarlo

Definition at line 22 of file MolecularDynamicsMover.h.

Public Member Functions

 MolecularDynamicsMover (kernel::Model *m, unsigned nsteps=100, Float timestep=1.)
 
MolecularDynamicsget_md () const
 
unsigned get_number_of_md_steps () const
 
virtual std::string get_type_name () const
 
virtual ::IMP::base::VersionInfo get_version_info () const
 Get information about the module and version of the object. More...
 
void set_number_of_md_steps (unsigned nsteps)
 
- Public Member Functions inherited from IMP::core::MonteCarloMover
 MonteCarloMover (kernel::Model *m, std::string name)
 
void accept ()
 Roll back any changes made to the kernel::Particles. More...
 
MonteCarloMoverResult propose ()
 propose a modification More...
 
void reject ()
 Roll back any changes made to the kernel::Particles. More...
 
unsigned int get_number_of_proposed () const
 
unsigned int get_number_of_accepted () const
 
void reset_statistics ()
 
- Public Member Functions inherited from IMP::kernel::ModelObject
 ModelObject (kernel::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::base::Object
virtual void clear_caches ()
 
CheckLevel get_check_level () const
 
LogLevel get_log_level () const
 
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)
 

Protected Member Functions

virtual kernel::ModelObjectsTemp do_get_inputs () const
 
virtual core::MonteCarloMoverResult do_propose ()
 Implement propose_move() More...
 
virtual void do_reject ()
 Implement reset_proposed_move() More...
 
- Protected Member Functions inherited from IMP::core::MonteCarloMover
virtual void do_accept ()
 Implement accept_proposed_move(), default implementation is empty. More...
 
virtual kernel::ModelObjectsTemp do_get_outputs () const
 
- Protected Member Functions inherited from IMP::kernel::ModelObject
virtual ModelObjectsTemps do_get_interactions () const
 
virtual void handle_set_has_required_score_states (bool)
 
- Protected Member Functions inherited from IMP::base::Object
 Object (std::string name)
 Construct an object with the given name. More...
 
virtual void do_destroy ()
 

Member Function Documentation

virtual kernel::ModelObjectsTemp IMP::isd::MolecularDynamicsMover::do_get_inputs ( ) const
protectedvirtual

Get any Particle, Container or other ModelObjects read by this during evaluation. If you read everything in a container, you can just return that container.

Implements IMP::kernel::ModelObject.

virtual core::MonteCarloMoverResult IMP::isd::MolecularDynamicsMover::do_propose ( )
protectedvirtual

Implement propose_move()

Implements IMP::core::MonteCarloMover.

virtual void IMP::isd::MolecularDynamicsMover::do_reject ( )
protectedvirtual

Implement reset_proposed_move()

Implements IMP::core::MonteCarloMover.

virtual ::IMP::base::VersionInfo IMP::isd::MolecularDynamicsMover::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::base::Object.

Definition at line 40 of file MolecularDynamicsMover.h.


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