IMP::core::MonteCarloWithBasinHopping Class Reference
This variant of Monte Carlo uses basis hopping. More...
#include <IMP/core/MonteCarlo.h>
Inheritance diagram for IMP::core::MonteCarloWithBasinHopping:Public Member Functions | |
| MonteCarloWithBasinHopping (Optimizer *opt, unsigned int ns) | |
| Public Member Functions inherited from IMP::core::MonteCarloWithLocalOptimization | |
| MonteCarloWithLocalOptimization (Optimizer *opt, unsigned int steps) | |
| Optimizer * | get_local_optimizer () const |
| unsigned int | get_number_of_steps () const |
| Public Member Functions inherited from IMP::core::MonteCarlo | |
| MonteCarlo (Model *m=nullptr) | |
| double | get_best_accepted_energy () const |
| double | get_last_accepted_energy () const |
| double | get_maximum_difference () const |
| void | set_maximum_difference (double d) |
| void | set_return_best (bool tf) |
| void | set_kt (Float t) |
| Float | get_kt () const |
| unsigned int | get_number_of_forward_steps () const |
| Return how many times the optimizer has succeeded in taking a step. | |
| unsigned int | get_number_of_upward_steps () const |
| Return how many times the optimizer has stepped to higher energy. | |
| void | remove_mover (MonteCarloMover *d) |
| void | remove_movers (const MonteCarloMovers &d) |
| void | set_movers (const MonteCarloMovers &ps) |
| void | set_movers_order (const MonteCarloMovers &objs) |
| unsigned int | add_mover (MonteCarloMover *obj) |
| void | add_movers (const MonteCarloMovers &objs) |
| void | clear_movers () |
| unsigned int | get_number_of_movers () const |
| bool | get_has_movers () |
| MonteCarloMover * | get_mover (unsigned int i) const |
| MonteCarloMovers | get_movers () const |
| void | reserve_movers (unsigned int sz) |
| void | set_incremental_scoring_function (IncrementalScoringFunction *isf) |
| bool | get_use_incremental_scoring_function () const |
| IncrementalScoringFunction * | get_incremental_scoring_function () const |
| Public Member Functions inherited from IMP::kernel::Optimizer | |
| Optimizer (Model *m, std::string name="Optimizer %1%") | |
| double | get_last_score () const |
| Return the score found in the last evaluate. | |
| Model * | get_model () const |
| Get the model being optimized. | |
| ScoringFunction * | get_scoring_function () const |
| Return the scoring function that is being used. | |
| bool | get_stop_on_good_score () const |
| double | optimize (unsigned int max_steps) |
| Optimize the model for up to max_steps iterations. More... | |
| void | set_model (Model *m) |
| Set the model being optimized. More... | |
| virtual void | set_scoring_function (ScoringFunctionAdaptor sf) |
| void | set_stop_on_good_score (bool tf) |
| virtual void | show (std::ostream &out=std::cout) const |
| Print info about the optimizer state. More... | |
| void | remove_optimizer_state (OptimizerState *d) |
| void | remove_optimizer_states (const OptimizerStates &d) |
| void | set_optimizer_states (const OptimizerStates &ps) |
| void | set_optimizer_states_order (const OptimizerStates &objs) |
| unsigned int | add_optimizer_state (OptimizerState *obj) |
| void | add_optimizer_states (const OptimizerStates &objs) |
| void | clear_optimizer_states () |
| unsigned int | get_number_of_optimizer_states () const |
| bool | get_has_optimizer_states () |
| OptimizerState * | get_optimizer_state (unsigned int i) const |
| OptimizerStates | get_optimizer_states () const |
| void | reserve_optimizer_states (unsigned int sz) |
| 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) |
Protected Member Functions | |
| virtual void | do_step () |
| a class that inherits from this should override this method | |
Additional Inherited Members | |
| Related Functions inherited from IMP::kernel::Optimizer | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < Optimizer > > | OptimizersTemp |
Detailed Description
Basin hopping is where, after a move, a local optimizer is used to relax the model before the energy computation. However, the pre-relaxation state of the model is used as the starting point for the next step. The idea is that models are accepted or rejected based on the score of the nearest local minima, but they can still climb the barriers in between as the model is not reset to the minima after each step.
Definition at line 233 of file MonteCarlo.h.
The documentation for this class was generated from the following file: