gmx::Constraints::CreationHelper Struct Reference

#include <gromacs/mdlib/makeconstraints.h>

Inheritance diagram for gmx::Constraints::CreationHelper:

Collaboration diagram for gmx::Constraints::CreationHelper:

Description

Support type to help implement makeConstraints().

This member type of Constraints also inherits from it, so that it can access the private constructor of Constraints to support the implementation of the factory function. This approach avoids having to declare makeConstraints() as a template friend function.

Public Member Functions
template<typename... Args>
	CreationHelper (Args &&...args)
	Constructor that can call the private constructor of Constraints. More...
Public Member Functions inherited from gmx::Constraints
int	numFlexibleConstraints () const
	Returns the total number of flexible constraints in the system.
bool	havePerturbedConstraints () const
	Returns whether the system contains perturbed constraints.
void	setConstraints (gmx_localtop_t *top, int numAtoms, int numHomeAtoms, gmx::ArrayRef< const real > masses, gmx::ArrayRef< const real > inverseMasses, bool hasMassPerturbedAtoms, real lambda, gmx::ArrayRef< const unsigned short > cFREEZE)
	Set up all the local constraints for the domain. More...
bool	apply (bool computeRmsd, int64_t step, int delta_step, real step_scaling, ArrayRefWithPadding< RVec > x, ArrayRefWithPadding< RVec > xprime, ArrayRef< RVec > min_proj, const matrix box, real lambda, real *dhdlambda, ArrayRefWithPadding< RVec > v, bool computeVirial, tensor constraintsVirial, ConstraintVariable econq)
	Applies constraints to coordinates. More...
void	saveEdsamPointer (gmx_edsam *ed)
	Links the essentialdynamics and constraint code.
ArrayRef< const ListOfLists < int > >	atom2constraints_moltype () const
	Getter for use by domain decomposition.
ArrayRef< const std::vector < int > >	atom2settle_moltype () const
	Getter for use by domain decomposition.
real	rmsd () const
	Return the RMSD of the constraints when available.
int	numConstraintsTotal ()
	Get the total number of constraints. More...

Constructor & Destructor Documentation

template<typename... Args>

gmx::Constraints::CreationHelper::CreationHelper ( Args &&...  args )

inline

Constructor that can call the private constructor of Constraints.

The parameter pack insulates this helper type from changes to the arguments to the constructor.

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

• src/gromacs/mdlib/makeconstraints.h