lincs.h File Reference

#include <cstdio>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

Include dependency graph for lincs.h:

Description

Declares interface to LINCS code.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
ArrayRef< real >	gmx::lincs_rmsdData (Lincs *lincsd)
	Return the data for determining constraint RMS relative deviations.
real	gmx::lincs_rmsd (const Lincs *lincsd)
	Return the RMSD of the constraint.
Lincs *	gmx::init_lincs (FILE *fplog, const gmx_mtop_t &mtop, int nflexcon_global, ArrayRef< const t_blocka > at2con, bool bPLINCS, int nIter, int nProjOrder)
	Initializes and returns the lincs data struct.
void	gmx::done_lincs (Lincs *li)
	Destructs the lincs object when it is not nullptr.
void	gmx::set_lincs (const t_idef &idef, const t_mdatoms &md, bool bDynamics, const t_commrec *cr, Lincs *li)
	Initialize lincs stuff.
bool	gmx::constrain_lincs (bool computeRmsd, const t_inputrec &ir, int64_t step, Lincs *lincsd, const t_mdatoms &md, const t_commrec *cr, const gmx_multisim_t *ms, const rvec *x, rvec *xprime, rvec *min_proj, matrix box, t_pbc *pbc, real lambda, real *dvdlambda, real invdt, rvec *v, bool bCalcVir, tensor vir_r_m_dr, ConstraintVariable econq, t_nrnb *nrnb, int maxwarn, int *warncount)
	Applies LINCS constraints. More...