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IMP Reference Guide  develop.716bca0a46,2020/04/04
The Integrative Modeling Platform
IMP::mpi::ReplicaExchange Class Reference

A class to implement Hamiltonian Replica Exchange. More...

#include <IMP/mpi/ReplicaExchange.h>

+ Inheritance diagram for IMP::mpi::ReplicaExchange:

Detailed Description

A class to implement Hamiltonian Replica Exchange.

Any model parameter can be used as exchange parameter: temperature, restraint intensity, ...

Definition at line 23 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
 
virtual ::IMP::VersionInfo get_version_info () const
 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 ()
 

Member Function Documentation

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 66 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 68 of file ReplicaExchange.h.

virtual ::IMP::VersionInfo IMP::mpi::ReplicaExchange::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 70 of file ReplicaExchange.h.

void IMP::mpi::ReplicaExchange::set_my_parameter ( std::string  key,
Floats  values 
)

Set exchange parameter.


The documentation for this class was generated from the following file: