Parallel tempering class. More...
#include <ParTempRun.hh>
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:
- app/ParTempRun.hh
- app/ParTempRun.cc