PROFASI  Version 1.5
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ParTempRun Class Reference

Parallel tempering class. More...

#include <ParTempRun.hh>

Inheritance diagram for ParTempRun:
Inheritance graph

Additional Inherited Members

- Public Member Functions inherited from BasicMCRun
int parseCommands (std::list< InstructionString > &cmds)
 Execute commands collected with getCommands.
- Protected Member Functions inherited from BasicMCRun
virtual void writeConf ()
 Write program state to PROFASI binary configuration file.
int recover (unsigned rcyc=(unsigned)-1)
 Restore the state of the run to a given point of a previous run.
FILE * open_segment (std::string prfx)
 Open a new conf.data___ file for a new simulation segment.
- Protected Attributes inherited from BasicMCRun
PopulationHandler PH
 A population handler.
ObsHandler H
 An observable handler.
RandomNumberHandler ranh
 A handler object for random numbers.
FFHandler ffh
 A force field handler.

Detailed Description

The ParTempRun class adapts the BasicMCRun class to perform replica exchange Monte Carlo simulations. The actual replica exchange or parallel tempering algorithm is implemented in the ParTemp class. This class sets up a run using BasicMCRun functions, and adds tracking of the temperature movement for the replicas.

In parallel tempering, the temperature of one replica varies in the course of the run, and this history can not be reconstructed based on the random number seed, initial conformation etc of one particular replica. It is a function of the history in all other replicas. Therefore, to aid data analysis while avoiding re-running on all the replicas, a temperature history file, "T_history" is created on demand.

For usage information, please consult Parallel tempering with PROFASI .

See Also
Parallel tempering with PROFASI , ParTemp

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

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2