OpenMD::SPFData Struct Reference

Storage specific to the SPF-RNEMD method that allows for a new simulation to pick up where an old one left off. More...

#include <Snapshot.hpp>

Public Member Functions
void	clear ()
	Reset member variables to their defaults.

Public Attributes
Vector3d	pos {V3Zero}
	location to place a selected molecule
RealType	lambda {0.0}
	how much of the molecule has been transferred
int	globalID {-1}
	which molecule have we selected

Detailed Description

Storage specific to the SPF-RNEMD method that allows for a new simulation to pick up where an old one left off.

Note

used primarily in a std::shared_ptr

Definition at line 66 of file Snapshot.hpp.

Member Function Documentation

clear()

void OpenMD::SPFData::clear ( )

inline

Reset member variables to their defaults.

Prefer this to resetting a std::shared_ptr<SPFData> or allocating/deallocating more memory.

Definition at line 75 of file Snapshot.hpp.

References globalID, lambda, and pos.

Member Data Documentation

globalID

int OpenMD::SPFData::globalID {-1}

which molecule have we selected

Definition at line 69 of file Snapshot.hpp.

Referenced by clear().

lambda

RealType OpenMD::SPFData::lambda {0.0}

how much of the molecule has been transferred

Definition at line 68 of file Snapshot.hpp.

Referenced by clear().

pos

Vector3d OpenMD::SPFData::pos {V3Zero}

location to place a selected molecule

Definition at line 67 of file Snapshot.hpp.

Referenced by clear().

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

• brains/Snapshot.hpp