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IMP Reference Guide
develop.63b38c487d,2024/12/21
The Integrative Modeling Platform
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A class to implement Hamiltonian Replica Exchange. More...
#include <IMP/mpi/ReplicaExchange.h>
Inheritance diagram for IMP::mpi::ReplicaExchange:A class to implement Hamiltonian Replica Exchange.
Any model parameter can be used as exchange parameter: temperature, restraint intensity, ...
Definition at line 34 of file ReplicaExchange.h.
Public Member Functions | |
| Floats | create_temperatures (double tmin, double tmax, int nrep) |
| Initialize array of temperatures. More... | |
| bool | do_exchange (double myscore0, double myscore1, int findex) |
| Try an exchange. More... | |
| Ints | get_exchange_array () |
| Get the array with exchange acceptance. More... | |
| int | get_friend_index (int istep) |
| Get the index of friend with which trying an exchange. More... | |
| Floats | get_friend_parameter (std::string key, int findex) |
| Get the value of my friend's parameter. More... | |
| int | get_my_index () const |
| Get replica index. More... | |
| Floats | get_my_parameter (std::string key) |
| Get the value of my exchange parameter. More... | |
| int | get_number_of_replicas () const |
| Get number of replicas. More... | |
| 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_my_parameter (std::string key, Floats values) |
| Set exchange parameter. 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) |
Additional Inherited Members | |
| Protected Member Functions inherited from IMP::Object | |
| Object (std::string name) | |
| Construct an object with the given name. More... | |
| virtual void | do_destroy () |
| Floats IMP::mpi::ReplicaExchange::create_temperatures | ( | double | tmin, |
| double | tmax, | ||
| int | nrep | ||
| ) |
Initialize array of temperatures.
Temperatures are distributed according to a geometric progression
| bool IMP::mpi::ReplicaExchange::do_exchange | ( | double | myscore0, |
| double | myscore1, | ||
| int | findex | ||
| ) |
Try an exchange.
| Ints IMP::mpi::ReplicaExchange::get_exchange_array | ( | ) |
Get the array with exchange acceptance.
| int IMP::mpi::ReplicaExchange::get_friend_index | ( | int | istep | ) |
Get the index of friend with which trying an exchange.
| Floats IMP::mpi::ReplicaExchange::get_friend_parameter | ( | std::string | key, |
| int | findex | ||
| ) |
Get the value of my friend's parameter.
| int IMP::mpi::ReplicaExchange::get_my_index | ( | ) | const |
Get replica index.
Definition at line 77 of file ReplicaExchange.h.
| Floats IMP::mpi::ReplicaExchange::get_my_parameter | ( | std::string | key | ) |
Get the value of my exchange parameter.
| int IMP::mpi::ReplicaExchange::get_number_of_replicas | ( | ) | const |
Get number of replicas.
Definition at line 79 of file ReplicaExchange.h.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 81 of file ReplicaExchange.h.
| void IMP::mpi::ReplicaExchange::set_my_parameter | ( | std::string | key, |
| Floats | values | ||
| ) |
Set exchange parameter.