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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 (const gmx_localtop_t &top, const t_mdatoms &md)
 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, rvec *x, rvec *xprime, rvec *min_proj, const matrix box, real lambda, real *dvdlambda, rvec *v, tensor *vir, ConstraintVariable econq)
 Applies constraints to coordinates. More...
 
void saveEdsamPointer (gmx_edsam *ed)
 Links the essentialdynamics and constraint code.
 
ArrayRef< const t_blocka > atom2constraints_moltype () const
 Getter for use by domain decomposition.
 
ArrayRef< const std::vector
< int > > 
atom2settle_moltype () const
 Getter for use by domain decomposition.
 
ArrayRef< realrmsdData () const
 Return the data for reduction for determining constraint RMS relative deviations, or an empty ArrayRef when not supported for any active constraints.
 
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.


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