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IMP Reference Guide
develop.169ea894ba,2025/11/01
The Integrative Modeling Platform
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Maintains temperature during molecular dynamics. More...
#include <IMP/atom/LangevinThermostatOptimizerState.h>
Inheritance diagram for IMP::atom::LangevinThermostatOptimizerState:Maintains temperature during molecular dynamics.
The thermostat scales velocities using the algorithm described in G. Bussi and M. Parrinello "Accurate sampling using Langevin dynamics", Phys. Rev. E 75, 056707 (2007)
Definition at line 25 of file LangevinThermostatOptimizerState.h.
Public Member Functions | |
| LangevinThermostatOptimizerState (Model *m, ParticleIndexesAdaptor pis, double temperature, double gamma) | |
| double | get_gamma () |
| double | get_temperature () |
| 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 | rescale_velocities () const |
| Rescale the velocities now. More... | |
| void | set_gamma (double gamma) |
| void | set_particles (const Particles &pis) |
| Set the particles to use. More... | |
| void | set_temperature (double temperature) |
| Public Member Functions inherited from IMP::OptimizerState | |
| OptimizerState (Model *m, std::string name) | |
| Constructor. More... | |
| unsigned int | get_number_of_updates () const |
| Return the number of times do_update() has been called. More... | |
| Optimizer * | get_optimizer () const |
| unsigned int | get_period () const |
| Get the periodicity of this state. More... | |
| virtual void | reset () |
| Reset counters, as if at the start of an optimize run. More... | |
| virtual void | set_is_optimizing (bool) |
| Called by an Optimizer to signal begin/end of an optimize run. More... | |
| void | set_number_of_updates (unsigned int n) |
| Set the counter of number of times do_update() has been called. More... | |
| void | set_period (unsigned int p) |
| Set the periodicity of this state. More... | |
| virtual void | update () |
| Called when the Optimizer accepts a new conformation. More... | |
| void | update_always () |
| Force the state to perform its action now, ignoring the periodicity. More... | |
| 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 |
| def | get_derived_object |
| Return this object cast to the most derived subclass. More... | |
| 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 void | do_update (unsigned int) override |
| Protected Member Functions inherited from IMP::OptimizerState | |
| virtual ModelObjectsTemp | do_get_inputs () const override |
| virtual ModelObjectsTemp | do_get_outputs () const override |
| virtual void | do_set_is_optimizing (bool) |
| 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 |
This method is called every get_period() update calls. The number of times this method has been called since the last reset or start of the optimization run is passed.
Reimplemented from IMP::OptimizerState.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 44 of file LangevinThermostatOptimizerState.h.
| void IMP::atom::LangevinThermostatOptimizerState::rescale_velocities | ( | ) | const |
Rescale the velocities now.
| void IMP::atom::LangevinThermostatOptimizerState::set_particles | ( | const Particles & | pis | ) |
Set the particles to use.
Definition at line 31 of file LangevinThermostatOptimizerState.h.