replicaexchange.cpp File Reference

#include "gmxpre.h"
#include "replicaexchange.h"
#include "config.h"
#include <cinttypes>
#include <cmath>
#include <array>
#include <filesystem>
#include <memory>
#include <random>
#include <string>
#include <vector>
#include "gromacs/domdec/collect.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdrunutility/multisim.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/random/seed.h"
#include "gromacs/random/threefry.h"
#include "gromacs/random/uniformintdistribution.h"
#include "gromacs/random/uniformrealdistribution.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/pleasecite.h"
#include "gromacs/utility/smalloc.h"

Include dependency graph for replicaexchange.cpp:

Description

Implements the replica exchange routines.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes
struct	gmx_repl_ex
	Working data for replica exchange. More...

Macros
#define	MSRANK(ms, nodeid)   (nodeid)
	Rank in the multisimulation.

Enumerations
enum	ReplicaExchangeType : int {   Temperature, Lambda, EndSingle, TemperatureLambda,   Count }
	Enum for replica exchange flavours.

Functions
static const char *	enumValueToString (ReplicaExchangeType enumValue)
	Strings describing replica exchange flavours. More...

Variables
constexpr int	c_probabilityCutoff = 100
	Helps cut off probability values.

Function Documentation

static const char* enumValueToString ( ReplicaExchangeType  enumValue )

static

Strings describing replica exchange flavours.

end_single_marker merely notes the end of single variable replica exchange. All types higher than it are multiple replica exchange methods.

Eventually, should add 'pressure', 'temperature and pressure', 'lambda_and_pressure', 'temperature_lambda_pressure'?; Let's wait until we feel better about the pressure control methods giving exact ensembles. Right now, we assume constant pressure