IMP Reference Guide
2.20.2
The Integrative Modeling Platform
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Modify a set of continuous variables using a MD simulation. More...
#include <IMP/isd/MolecularDynamicsMover.h>
Modify a set of continuous variables using a MD simulation.
Definition at line 22 of file MolecularDynamicsMover.h.
Public Member Functions | |
MolecularDynamicsMover (Model *m, unsigned nsteps=100, Float timestep=1.) | |
MolecularDynamics * | get_md () const |
unsigned | get_number_of_md_steps () const |
virtual std::string | get_type_name () const override |
virtual ::IMP::VersionInfo | get_version_info () const override |
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 (Model *m, std::string name) | |
void | accept () |
Accept/commit any changes made to the Particles. More... | |
MonteCarloMoverResult | propose () |
Propose a modification. More... | |
void | reject () |
Roll back any changes made to the 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::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 |
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 ModelObjectsTemp | do_get_inputs () const override |
virtual core::MonteCarloMoverResult | do_propose () override |
Implement propose_move() More... | |
virtual void | do_reject () override |
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 ModelObjectsTemp | do_get_outputs () const override |
Protected Member Functions inherited from IMP::ModelObject | |
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 () |
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overrideprotectedvirtual |
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::ModelObject.
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overrideprotectedvirtual |
Implement propose_move()
Implements IMP::core::MonteCarloMover.
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overrideprotectedvirtual |
Implement reset_proposed_move()
Implements IMP::core::MonteCarloMover.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 40 of file MolecularDynamicsMover.h.