Gromacs
2019.4
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#include <gromacs/mdlib/makeconstraints.h>
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, 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. | |
const 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< real > | rmsdData () 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. | |
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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.