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37 /*! \libinternal \file
40 * Declares functions to calculate both essential dynamics constraints
41 * as well as flooding potentials and forces.
43 * \authors Bert de Groot <bgroot@gwdg.de>, Oliver Lange <oliver.lange@tum.de>,
44 * Carsten Kutzner <ckutzne@gwdg.de>
48 #ifndef GMX_ESSENTIALDYNAMICS_EDSAM_H
49 #define GMX_ESSENTIALDYNAMICS_EDSAM_H
51 #include "gromacs/math/vectypes.h"
52 #include "gromacs/utility/basedefinitions.h"
55 /*! \brief Abstract type for essential dynamics
57 * The main type is defined only in edsam.cpp
59 typedef struct gmx_edsam *gmx_edsam_t;
63 struct gmx_output_env_t;
64 struct ObservablesHistory;
75 /*! \brief Applies essential dynamics constrains as defined in the .edi input file.
77 * \param ir MD input parameter record.
78 * \param step Number of the time step.
79 * \param cr Data needed for MPI communication.
80 * \param xs The local positions on this processor.
81 * \param v The local velocities.
82 * \param box The simulation box.
83 * \param ed The essential dynamics data.
85 void do_edsam(const t_inputrec *ir, gmx_int64_t step,
86 const t_commrec *cr, rvec xs[], rvec v[], matrix box, gmx_edsam *ed);
89 /*! \brief Initializes the essential dynamics and flooding module.
91 * \param ediFileName Essential dynamics input file.
92 * \param edoFileName Output file for essential dynamics data.
93 * \param mtop Molecular topology.
94 * \param ir MD input parameter record.
95 * \param cr Data needed for MPI communication.
96 * \param constr Data structure keeping the constraint information.
97 * \param globalState The global state, only used on the master rank.
98 * \param oh The observables history container.
99 * \param oenv The output environment information.
100 * \param bAppend Append to existing output files?
102 * \returns A pointer to the ED data structure.
104 gmx_edsam_t init_edsam(
105 const char *ediFileName,
106 const char *edoFileName,
107 const gmx_mtop_t *mtop,
108 const t_inputrec *ir,
110 gmx::Constraints *constr,
111 const t_state *globalState,
112 ObservablesHistory *oh,
113 const gmx_output_env_t *oenv,
116 /*! \brief Make a selection of the home atoms for the ED groups.
118 * Should be called at every domain decomposition.
120 * \param dd Domain decomposition data.
121 * \param ed Essential dynamics and flooding data.
123 void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
126 /*! \brief Evaluate the flooding potential(s) and forces as requested in the .edi input file.
128 * \param cr Data needed for MPI communication.
129 * \param ir MD input parameter record.
130 * \param x Positions on the local processor.
131 * \param force Forcefield forces to which the flooding forces are added.
132 * \param ed The essential dynamics data.
133 * \param box The simulation box.
134 * \param step Number of the time step.
135 * \param bNS Are we in a neighbor searching step?
137 void do_flood(const t_commrec *cr,
138 const t_inputrec *ir,
148 * \param ed The essential dynamics data
150 void done_ed(gmx_edsam_t *ed);