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35 /*! \libinternal \file
36 * \brief Declares interface to SETTLE code.
38 * \author Berk Hess <hess@kth.se>
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_mdlib
44 #ifndef GMX_MDLIB_SETTLE_H
45 #define GMX_MDLIB_SETTLE_H
47 #include "gromacs/topology/idef.h"
58 enum class ConstraintVariable
: int;
60 /* Abstract type for SETTLE that is defined only in the file that uses it */
63 /*! \brief Initializes and returns a structure with SETTLE parameters */
64 settledata
*settle_init(const gmx_mtop_t
&mtop
);
67 void settle_free(settledata
*settled
);
69 /*! \brief Set up the indices for the settle constraints */
70 void settle_set_constraints(settledata
*settled
,
71 const t_ilist
*il_settle
,
72 const t_mdatoms
&mdatoms
);
74 /*! \brief Constrain coordinates using SETTLE.
75 * Can be called on any number of threads.
77 void csettle(settledata
*settled
, /* The SETTLE structure */
78 int nthread
, /* The number of threads used */
79 int thread
, /* Our thread index */
80 const t_pbc
*pbc
, /* PBC data pointer, can be NULL */
81 const real x
[], /* Reference coordinates */
82 real xprime
[], /* New coords, to be settled */
83 real invdt
, /* 1/delta_t */
84 real
*v
, /* Also constrain v if v!=NULL */
85 bool bCalcVirial
, /* Calculate the virial contribution */
86 tensor vir_r_m_dr
, /* sum r x m delta_r */
87 bool *bErrorHasOccurred
/* True if a settle error occurred */
90 /*! \brief Analytical algorithm to subtract the components of derivatives
91 * of coordinates working on settle type constraint.
93 void settle_proj(settledata
*settled
, ConstraintVariable econq
,
94 int nsettle
, const t_iatom iatoms
[],
95 const t_pbc
*pbc
, /* PBC data pointer, can be NULL */
97 rvec
*der
, rvec
*derp
,
98 int CalcVirAtomEnd
, tensor vir_r_m_dder
);