IMP
2.0.1
The Integrative Modeling Platform
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Modify a set of continuous variables using a MD simulation. More...
#include <IMP/isd/MolecularDynamicsMover.h>
Public Member Functions | |
MolecularDynamicsMover (Model *m, unsigned nsteps=100, Float timestep=1.) | |
virtual void | do_show (std::ostream &out) const |
MolecularDynamics * | get_md () const |
unsigned | get_number_of_md_steps () const |
void | set_number_of_md_steps (unsigned nsteps) |
Public Member Functions inherited from IMP::core::Mover | |
Mover (Model *m, std::string name) | |
virtual ParticlesTemp | get_output_particles () const =0 |
Return the set of particles over which moves can be proposed. | |
virtual ParticlesTemp | propose_move (Float size)=0 |
virtual void | reset_move ()=0 |
Roll back any changes made to the Particles. | |
Public Member Functions inherited from IMP::core::MonteCarloMover | |
MonteCarloMover (Model *m, std::string name) | |
void | accept () |
Roll back any changes made to the Particles. | |
MonteCarloMoverResult | propose () |
propose a modification More... | |
void | reject () |
Roll back any changes made to the Particles. | |
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 (Model *m, std::string name) | |
ModelObjectsTemp | get_inputs () const |
ModelObjectsTemps | get_interactions () const |
Model * | get_model () const |
ModelObjectsTemp | get_outputs () const |
Public Member Functions inherited from IMP::base::Object | |
virtual void | clear_caches () |
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. 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) |
Additional Inherited Members | |
Protected Member Functions inherited from IMP::core::Mover | |
virtual ModelObjectsTemp | do_get_inputs () const |
virtual MonteCarloMoverResult | do_propose () |
Implement propose_move() | |
virtual void | do_reject () |
Implement reset_proposed_move() | |
Related Functions inherited from IMP::core::MonteCarloMover | |
typedef IMP::base::Vector < IMP::base::WeakPointer < MonteCarloMover > > | MonteCarloMoversTemp |
Definition at line 23 of file MolecularDynamicsMover.h.