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List of all members | Public Member Functions
gmx::Constraints::CreationHelper Struct Reference

#include <gromacs/mdlib/makeconstraints.h>

+ Inheritance diagram for gmx::Constraints::CreationHelper:
+ Collaboration diagram for gmx::Constraints::CreationHelper:


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 bLog, bool bEner, 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 *dvdlambda, 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)

Constructor that can call the private constructor of Constraints.

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

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