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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/math/arrayrefwithpadding.h"
48 #include "gromacs/topology/idef.h"
59 enum class ConstraintVariable : int;
61 /* Abstract type for SETTLE that is defined only in the file that uses it */
64 /*! \brief Initializes and returns a structure with SETTLE parameters */
65 settledata* settle_init(const gmx_mtop_t& mtop);
68 void settle_free(settledata* settled);
70 /*! \brief Set up the indices for the settle constraints */
71 void settle_set_constraints(settledata* settled, const t_ilist* il_settle, const t_mdatoms& mdatoms);
73 /*! \brief Constrain coordinates using SETTLE.
74 * Can be called on any number of threads.
76 void csettle(settledata* settled, /* The SETTLE structure */
77 int nthread, /* The number of threads used */
78 int thread, /* Our thread index */
79 const t_pbc* pbc, /* PBC data pointer, can be NULL */
80 ArrayRefWithPadding<const RVec> x, /* Reference coordinates */
81 ArrayRefWithPadding<RVec> xprime, /* New coords, to be settled */
82 real invdt, /* 1/delta_t */
83 ArrayRefWithPadding<RVec> v, /* Also constrain v if v!=NULL */
84 bool bCalcVirial, /* Calculate the virial contribution */
85 tensor vir_r_m_dr, /* sum r x m delta_r */
86 bool* bErrorHasOccurred /* True if a settle error occurred */
89 /*! \brief Analytical algorithm to subtract the components of derivatives
90 * of coordinates working on settle type constraint.
92 void settle_proj(settledata* settled,
93 ConstraintVariable econq,
95 const t_iatom iatoms[],
96 const t_pbc* pbc, /* PBC data pointer, can be NULL */
97 ArrayRef<const RVec> x,
101 tensor vir_r_m_dder);