IMP::atom::LangevinThermostatOptimizerState Class Reference
Maintains temperature during molecular dynamics. More...
#include <IMP/atom/LangevinThermostatOptimizerState.h>
Inheritance diagram for IMP::atom::LangevinThermostatOptimizerState:Public Member Functions | |
| LangevinThermostatOptimizerState (const ParticlesTemp &pis, double temperature, double gamma) | |
| virtual void | do_show (std::ostream &out) const |
| double | get_gamma () |
| double | get_temperature () |
| void | rescale_velocities () const |
| Rescale the velocities now. | |
| void | set_gamma (double gamma) |
| void | set_particles (const Particles &pis) |
| Set the particles to use. | |
| void | set_temperature (double temperature) |
| virtual void | update () |
| Called when the Optimizer accepts a new conformation. | |
| Public Member Functions inherited from IMP::kernel::OptimizerState | |
| OptimizerState (std::string name="OptimizerState %1%") | |
| Optimizer * | get_optimizer () const |
| virtual void | set_is_optimizing (bool) |
| 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) |
Related Functions | |
(Note that these are not member functions.) | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < LangevinThermostatOptimizerState > > | LangevinThermostatOptimizerStatesTemp |
| Related Functions inherited from IMP::kernel::OptimizerState | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < OptimizerState > > | OptimizerStatesTemp |
| Related Functions inherited from IMP::base::Object | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < Object > > | ObjectsTemp |
Additional Inherited Members | |
| Protected Member Functions inherited from IMP::base::Object | |
| Object (std::string name) | |
| Construct an object with the given name. More... | |
| Protected Attributes inherited from IMP::kernel::OptimizerState | |
| UncheckedWeakPointer< Optimizer > | optimizer_ |
Detailed Description
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 26 of file LangevinThermostatOptimizerState.h.
Friends And Related Function Documentation
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related |
Pass a set of objects.
Definition at line 68 of file LangevinThermostatOptimizerState.h.
The documentation for this class was generated from the following file: