Collaboration diagram for MD restraints:

Description

Apply restraints during MD integration.

The classes here are available through the public API, but only gmx::RestraintPotential is necessary to implement a restraint plugin.

Classes
class	gmx::RestraintManager
	Manage the Restraint potentials available for Molecular Dynamics. More...

class	gmx::Site
	Abstraction for a restraint interaction site. More...

class	gmx::RestraintForceProvider
	Provide IForceProvider for RestraintMDModuleImpl. More...

class	gmx::RestraintMDModuleImpl
	IMDModule implementation for RestraintMDModule. More...

class	gmx::RestraintMDModule
	MDModule wrapper for Restraint implementations. More...

class	gmx::PotentialPointData
	Structure to hold the results of IRestraintPotential::evaluate(). More...

class	gmx::IRestraintPotential
	Interface for Restraint potentials. More...

Typedefs
using	gmx::Vector = ::gmx::RVec
	Provide a vector type name with a more stable interface than RVec and a more stable implementation than vec3<>. More...

Files
file	manager.cpp
	Implement the restraint manager.

file	manager.h
	Declare the Manager for restraint potentials.

file	restraintmdmodule-impl.h
	Implementation details for RestraintMDModule.

file	restraintmdmodule.h
	Library interface for RestraintMDModule.

file	restraintpotential.h
	Declare generic interface for restraint implementations.

Typedef Documentation

Provide a vector type name with a more stable interface than RVec and a more stable implementation than vec3<>.

Type alias is used at namespace level