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37 * \defgroup module_imd Interactive molecular dynamics (IMD)
38 * \ingroup group_mdrun
41 * Allows mdrun to interface with VMD via the interactive molecular dynamics
44 * \author Martin Hoefling, Carsten Kutzner <ckutzne@gwdg.de>
46 * \todo Rename the directory, source and test files to
47 * interactive_md, and prefer type names like
48 * InteractiveMDSession. Avoid ambiguity with IMDModule.
51 /*! \libinternal \file
53 * \brief This file declares the class that coordinates with VMD via
54 * the Interactive Molecular Dynamics protocol, along with supporting
57 * \author Martin Hoefling, Carsten Kutzner <ckutzne@gwdg.de>
68 #include "gromacs/math/vectypes.h"
69 #include "gromacs/utility/basedefinitions.h"
70 #include "gromacs/utility/classhelpers.h"
73 struct gmx_enerdata_t;
75 struct gmx_multisim_t;
76 struct gmx_output_env_t;
88 class InteractiveMolecularDynamics;
93 * Creates a module for interactive molecular dynamics.
95 std::unique_ptr<IMDModule> createInteractiveMolecularDynamicsModule();
97 static const char IMDstr[] = "IMD:"; /**< Tag output from the IMD module with this string. */
99 /*! \brief Writes out the group of atoms selected for interactive manipulation.
102 * The resulting file has to be read in by VMD if one wants it to connect to mdrun.
104 * \param bIMD Only springs into action if bIMD is TRUE. Otherwise returns directly.
105 * \param ir Structure containing MD input parameters, among those
106 * the IMD data structure.
107 * \param state The current state of the MD system.
108 * \param sys The global, complete system topology.
109 * \param nfile Number of files.
110 * \param fnm Filename struct.
112 void write_IMDgroup_to_file(bool bIMD, t_inputrec *ir, const t_state *state,
113 const gmx_mtop_t *sys, int nfile, const t_filenm fnm[]);
116 /*! \brief Makes and returns an initialized IMD session, which may be inactive.
118 * This function is called before the main MD loop over time steps.
120 * \param ir The inputrec structure containing the MD input parameters
121 * \param cr Information structure for MPI communication.
122 * \param wcycle Count wallcycles of IMD routines for diagnostic output.
123 * \param enerd Contains the GROMACS energies for the different interaction types.
124 * \param ms Handler for multi-simulations.
125 * \param top_global The topology of the whole system.
126 * \param mdlog Logger
127 * \param x The starting positions of the atoms.
128 * \param nfile Number of files.
129 * \param fnm Struct containing file names etc.
130 * \param oenv Output options.
131 * \param mdrunOptions Options for mdrun.
133 std::unique_ptr<ImdSession>
134 makeImdSession(const t_inputrec *ir,
136 gmx_wallcycle *wcycle,
137 gmx_enerdata_t *enerd,
138 const gmx_multisim_t *ms,
139 const gmx_mtop_t *top_global,
140 const MDLogger &mdlog,
142 int nfile, const t_filenm fnm[], const gmx_output_env_t *oenv,
143 const MdrunOptions &mdrunOptions);
148 //! Private constructor, to force the use of makeImdSession()
149 ImdSession(const MDLogger &mdlog);
153 /*! \brief Make a selection of the home atoms for the IMD group.
155 * Should be called at every domain decomposition.
156 * Each node checks which of the atoms from "ind" are local and puts its local
157 * atom numbers into the "ind_local" array. Furthermore, in "xa_ind" it is
158 * stored at which position each local atom belongs in the assembled/collective
159 * array, so that on the master node all positions can be merged into the
160 * assembled array correctly.
162 * \param dd Structure containing domain decomposition data.
164 void dd_make_local_IMD_atoms(const gmx_domdec_t *dd);
166 /*! \brief Prepare to do IMD if required in this time step
167 * Also checks for new IMD connection and syncs the nodes.
169 * \param step The time step.
170 * \param bNS Is this a neighbor searching step?
171 * \param box The simulation box.
172 * \param x The local atomic positions on this node.
175 * \returns Whether or not we have to do IMD communication at this step.
177 bool run(int64_t step,
183 /*! \brief Add external forces from a running interactive molecular dynamics session.
185 * \param f The forces.
187 void applyForces(rvec *f);
189 /*! \brief Copy energies and convert to float from enerdata to the IMD energy record.
191 * We do no conversion, so units in client are SI!
193 * \param step The time step.
194 * \param bHaveNewEnergies Only copy energies if we have done global summing of them before.
196 void fillEnergyRecord(int64_t step,
197 bool bHaveNewEnergies);
199 /*! \brief Send positions and energies to the client. */
200 void sendPositionsAndEnergies();
202 /*! \brief Updates the energy record sent to VMD if needed, and sends positions and energies.
204 * \param bIMDstep If true, transfer the positions. Otherwise just update the time step and potentially the energy record.
205 * \param step The time step.
206 * \param bHaveNewEnergies Update the energy record if we have done global summing of the energies.
208 void updateEnergyRecordAndSendPositionsAndEnergies(bool bIMDstep,
210 bool bHaveNewEnergies);
213 //! Implementation type.
215 //! Implementation object.
216 PrivateImplPointer<Impl> impl_;
219 // Befriend the factory function.
220 friend std::unique_ptr<ImdSession>
221 makeImdSession(const t_inputrec *ir,
223 gmx_wallcycle *wcycle,
224 gmx_enerdata_t *enerd,
225 const gmx_multisim_t *ms,
226 const gmx_mtop_t *top_global,
227 const MDLogger &mdlog,
230 const t_filenm fnm[],
231 const gmx_output_env_t *oenv,
232 const MdrunOptions &mdrunOptions);