Gromacs
2019
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#include <cstdio>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
Declares interface to LINCS code.
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... | |