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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
53 #include "gromacs/math/vectypes.h"
54 #include "gromacs/utility/basedefinitions.h"
55 #include "gromacs/utility/classhelpers.h"
57 /*! \brief Abstract type for essential dynamics
59 * The main type is defined only in edsam.cpp
64 struct gmx_output_env_t;
65 struct ObservablesHistory;
73 enum class StartingBehavior;
75 class EssentialDynamics
81 /*! \brief Getter for working data
83 * This is needed while the module is still under
85 gmx_edsam *getLegacyED();
89 PrivateImplPointer<Impl> impl_;
94 /*! \brief Applies essential dynamics constrains as defined in the .edi input file.
96 * \param ir MD input parameter record.
97 * \param step Number of the time step.
98 * \param cr Data needed for MPI communication.
99 * \param xs The local positions on this processor.
100 * \param v The local velocities.
101 * \param box The simulation box.
102 * \param ed The essential dynamics data.
104 void do_edsam(const t_inputrec *ir, int64_t step,
105 const t_commrec *cr, rvec xs[], rvec v[], matrix box, gmx_edsam *ed);
108 /*! \brief Initializes the essential dynamics and flooding module.
110 * \param mdlog Logger.
111 * \param ediFileName Essential dynamics input file.
112 * \param edoFileName Output file for essential dynamics data.
113 * \param mtop Molecular topology.
114 * \param ir MD input parameter record.
115 * \param cr Data needed for MPI communication.
116 * \param constr Data structure keeping the constraint information.
117 * \param globalState The global state, only used on the master rank.
118 * \param oh The observables history container.
119 * \param oenv The output environment information.
120 * \param startingBehavior Describes whether this is a restart appending to output files
122 * \returns A pointer to the ED data structure.
124 std::unique_ptr<gmx::EssentialDynamics> init_edsam(
125 const gmx::MDLogger &mdlog,
126 const char *ediFileName,
127 const char *edoFileName,
128 const gmx_mtop_t *mtop,
129 const t_inputrec *ir,
131 gmx::Constraints *constr,
132 const t_state *globalState,
133 ObservablesHistory *oh,
134 const gmx_output_env_t *oenv,
135 gmx::StartingBehavior startingBehavior);
137 /*! \brief Make a selection of the home atoms for the ED groups.
139 * Should be called at every domain decomposition.
141 * \param dd Domain decomposition data.
142 * \param ed Essential dynamics and flooding data.
144 void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam * ed);
147 /*! \brief Evaluate the flooding potential(s) and forces as requested in the .edi input file.
149 * \param cr Data needed for MPI communication.
150 * \param ir MD input parameter record.
151 * \param x Positions on the local processor.
152 * \param force Forcefield forces to which the flooding forces are added.
153 * \param ed The essential dynamics data.
154 * \param box The simulation box.
155 * \param step Number of the time step.
156 * \param bNS Are we in a neighbor searching step?
158 void do_flood(const t_commrec *cr,
159 const t_inputrec *ir,