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38 /*! \libinternal \file
41 * Declares functions to enforce rotational motion upon a group of particles.
43 * \author Carsten Kutzner <ckutzne@gwdg.de>
48 #ifndef GMX_PULLING_PULL_ROTATION_H
49 #define GMX_PULLING_PULL_ROTATION_H
55 #include "gromacs/math/vectypes.h"
56 #include "gromacs/utility/basedefinitions.h"
57 #include "gromacs/utility/classhelpers.h"
62 struct gmx_output_env_t;
73 class EnforcedRotation
79 /*! \brief Getter for working data
81 * This is needed while the module is still under
83 gmx_enfrot *getLegacyEnfrot();
87 PrivateImplPointer<Impl> impl_;
92 /*! \brief Initializes the enforced rotation groups.
94 * This routine does the memory allocation for various helper arrays, opens
95 * the output files etc.
97 * \param fplog General output file, normally md.log.
98 * \param ir Struct containing MD input parameters, among those
99 * also the enforced rotation parameters.
100 * \param nfile Number of entries in the fnm structure.
101 * \param fnm The filenames struct containing also the names
102 * of the rotation output files.
103 * \param cr Pointer to MPI communication data.
104 * \param globalState The global state, only used on the master rank.
105 * \param mtop Molecular topology.
106 * \param oenv Needed to open the rotation output xvgr file.
107 * \param mdrunOptions Options for mdrun.
108 * \return An enforced rotation module.
110 std::unique_ptr<gmx::EnforcedRotation>
111 init_rot(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
112 const t_commrec *cr, const t_state *globalState, gmx_mtop_t *mtop, const gmx_output_env_t *oenv,
113 const MdrunOptions &mdrunOptions);
116 /*! \brief Make a selection of the home atoms for all enforced rotation groups.
118 * This routine is similar to \ref dd_make_local_pull_groups, but works only with
119 * domain decomposition. It should be called at every domain decomposition.
121 * \param dd Structure containing domain decomposition data.
122 * \param er Pointer to the enforced rotation working data.
124 void dd_make_local_rotation_groups(struct gmx_domdec_t *dd,
128 /*! \brief Calculates the enforced rotation potential(s).
130 * This is the main enforced rotation module which is called during every time
131 * step. Here the rotation potential as well as the resulting forces are
134 * \param cr Pointer to MPI communication data.
135 * \param er Pointer to the enforced rotation working data.
136 * \param box Simulation box, needed to make group whole.
137 * \param x The positions of all the local particles.
139 * \param step The time step.
140 * \param bNS After domain decomposition / neighbor searching several
141 * local arrays have to be updated (masses, shifts)
143 void do_rotation(const t_commrec *cr,
152 /*! \brief Add the enforced rotation forces to the official force array.
154 * Adds the forces from enforced rotation potential to the local forces and
155 * sums up the contributions to the rotation potential from all the nodes. Since
156 * this needs communication, this routine should be called after the short range
157 * forces have been evaluated (in order not to spoil cycle counts).
158 * This routine also outputs data to the rotation output files (e.g.
159 * the potential, the angle of the group(s), and torques).
161 * \param er Pointer to the enforced rotation working data.
162 * \param f The local forces to which the rotational forces have
164 * \param cr Pointer to MPI communication data.
165 * \param step The time step, used for output.
166 * \param t Time, used for output.
167 * \returns The potential energy of the rotation potentials.
169 real add_rot_forces(gmx_enfrot *er,
170 rvec f[], const t_commrec *cr, gmx_int64_t step, real t);