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38 /*! \libinternal \file
42 * This file contains datatypes and function declarations necessary
43 for mdrun to interface with the pull code.
50 #ifndef GMX_PULLING_PULL_H
51 #define GMX_PULLING_PULL_H
55 #include "gromacs/math/vectypes.h"
56 #include "gromacs/mdtypes/pull-params.h"
57 #include "gromacs/utility/basedefinitions.h"
58 #include "gromacs/utility/real.h"
60 struct ContinuationOptions;
62 struct gmx_output_env_t;
63 struct pull_coord_work_t;
73 class ForceWithVirial;
74 class LocalAtomSetManager;
77 /*! \brief Returns if the pull coordinate is an angle
79 * \param[in] pcrd The pull coordinate to query the type for.
80 * \returns a boolean telling if the coordinate is of angle type.
82 bool pull_coordinate_is_angletype(const t_pull_coord *pcrd);
84 /*! \brief Returns the units of the pull coordinate.
86 * \param[in] pcrd The pull coordinate to query the units for.
87 * \returns a string with the units of the coordinate.
89 const char *pull_coordinate_units(const t_pull_coord *pcrd);
91 /*! \brief Returns the conversion factor from the pull coord init/rate unit to internal value unit.
93 * \param[in] pcrd The pull coordinate to get the conversion factor for.
94 * \returns the conversion factor.
96 double pull_conversion_factor_userinput2internal(const t_pull_coord *pcrd);
98 /*! \brief Returns the conversion factor from the pull coord internal value unit to the init/rate unit.
100 * \param[in] pcrd The pull coordinate to get the conversion factor for.
101 * \returns the conversion factor.
103 double pull_conversion_factor_internal2userinput(const t_pull_coord *pcrd);
105 /*! \brief Get the value for pull coord coord_ind.
107 * \param[in,out] pull The pull struct.
108 * \param[in] coord_ind Number of the pull coordinate.
109 * \param[in] pbc Information structure about periodicity.
110 * \returns the value of the pull coordinate.
112 double get_pull_coord_value(struct pull_t *pull,
114 const struct t_pbc *pbc);
116 /*! \brief Registers the provider of an external potential for a coordinate.
118 * This function is only used for checking the consistency of the pull setup.
119 * For each pull coordinate of type external-potential, selected by the user
120 * in the mdp file, there has to be a module that provides this potential.
121 * The module registers itself as the provider by calling this function.
122 * The passed \p provider string has to match the string that the user
123 * passed with the potential-provider pull coordinate mdp option.
124 * This function should be called after init_pull has been called and before
125 * pull_potential is called for the first time.
126 * This function does many consistency checks and when it returns and the
127 * first call to do_potential passes, the pull setup is guaranteed to be
128 * correct (unless the module doesn't call apply_external_pull_coord_force
129 * every step or calls it with incorrect forces). This registering function
130 * will exit with a (release) assertion failure when used incorrely or
131 * with a fatal error when the user (mdp) input in inconsistent.
133 * Thread-safe for simultaneous registration from multiple threads.
135 * \param[in,out] pull The pull struct.
136 * \param[in] coord_index The pull coordinate index to register the external potential for.
137 * \param[in] provider Provider string, should match the potential-provider pull coordinate mdp option.
139 void register_external_pull_potential(struct pull_t *pull,
141 const char *provider);
144 /*! \brief Apply forces of an external potential to a pull coordinate.
146 * This function applies the external scalar force \p coord_force to
147 * the pull coordinate, distributing it over the atoms in the groups
148 * involved in the pull coordinate. The corresponding potential energy
149 * value should be added to the pull or the module's potential energy term
150 * separately by the module itself.
151 * This function should be called after pull_potential has been called and,
152 * obviously, before the coordinates are updated uses the forces.
154 * \param[in,out] pull The pull struct.
155 * \param[in] coord_index The pull coordinate index to set the force for.
156 * \param[in] coord_force The scalar force for the pull coordinate.
157 * \param[in] mdatoms Atom properties, only masses are used.
158 * \param[in,out] forceWithVirial Force and virial buffers.
160 void apply_external_pull_coord_force(struct pull_t *pull,
163 const t_mdatoms *mdatoms,
164 gmx::ForceWithVirial *forceWithVirial);
167 /*! \brief Set the all the pull forces to zero.
169 * \param pull The pull group.
171 void clear_pull_forces(struct pull_t *pull);
174 /*! \brief Determine the COM pull forces and add them to f, return the potential
176 * \param[in,out] pull The pull struct.
177 * \param[in] md All atoms.
178 * \param[in] pbc Information struct about periodicity.
179 * \param[in] cr Struct for communication info.
181 * \param[in] lambda The value of lambda in FEP calculations.
182 * \param[in] x Positions.
183 * \param[in,out] force Forces and virial.
184 * \param[out] dvdlambda Pull contribution to dV/d(lambda).
186 * \returns The pull potential energy.
188 real pull_potential(struct pull_t *pull, const t_mdatoms *md, struct t_pbc *pbc,
189 const t_commrec *cr, double t, real lambda,
190 const rvec *x, gmx::ForceWithVirial *force, real *dvdlambda);
193 /*! \brief Constrain the coordinates xp in the directions in x
194 * and also constrain v when v != NULL.
196 * \param[in,out] pull The pull data.
197 * \param[in] md All atoms.
198 * \param[in] pbc Information struct about periodicity.
199 * \param[in] cr Struct for communication info.
200 * \param[in] dt The time step length.
201 * \param[in] t The time.
202 * \param[in] x Positions.
203 * \param[in,out] xp Updated x, can be NULL.
204 * \param[in,out] v Velocities, which may get a pull correction.
205 * \param[in,out] vir The virial, which, if != NULL, gets a pull correction.
207 void pull_constraint(struct pull_t *pull, const t_mdatoms *md, struct t_pbc *pbc,
208 const t_commrec *cr, double dt, double t,
209 rvec *x, rvec *xp, rvec *v, tensor vir);
212 /*! \brief Make a selection of the home atoms for all pull groups.
213 * Should be called at every domain decomposition.
215 * \param cr Structure for communication info.
216 * \param pull The pull group.
218 void dd_make_local_pull_groups(const t_commrec *cr, struct pull_t *pull);
221 /*! \brief Allocate, initialize and return a pull work struct.
223 * \param fplog General output file, normally md.log.
224 * \param pull_params The pull input parameters containing all pull settings.
225 * \param ir The inputrec.
226 * \param mtop The topology of the whole system.
227 * \param cr Struct for communication info.
228 * \param atomSets The manager that handles the pull atom sets
229 * \param lambda FEP lambda.
231 struct pull_t *init_pull(FILE *fplog,
232 const pull_params_t *pull_params,
233 const t_inputrec *ir,
234 const gmx_mtop_t *mtop,
236 gmx::LocalAtomSetManager *atomSets,
239 /*! \brief Set up and open the pull output files, when requested.
241 * NOTE: This should only be called on the master rank and only when
242 * doing dynamics (e.g. not with energy minimization).
244 * \param pull The pull work data struct
245 * \param nfile Number of files.
246 * \param fnm Standard filename struct.
247 * \param oenv Output options.
248 * \param continuationOptions Options for continuing from checkpoint file
250 void init_pull_output_files(pull_t *pull,
252 const t_filenm fnm[],
253 const gmx_output_env_t *oenv,
254 const ContinuationOptions &continuationOptions);
256 /*! \brief Close the pull output files.
258 * \param pull The pull group.
260 void finish_pull(struct pull_t *pull);
263 /*! \brief Print the pull output (x and/or f)
265 * \param pull The pull data structure.
266 * \param step Time step number.
269 void pull_print_output(struct pull_t *pull, int64_t step, double time);
272 /*! \brief Calculates centers of mass all pull groups.
274 * \param[in] cr Struct for communication info.
275 * \param[in] pull The pull data structure.
276 * \param[in] md All atoms.
277 * \param[in] pbc Information struct about periodicity.
278 * \param[in] t Time, only used for cylinder ref.
279 * \param[in] x The local positions.
280 * \param[in,out] xp Updated x, can be NULL.
283 void pull_calc_coms(const t_commrec *cr,
291 /*! \brief Margin for checking PBC distances compared to half the box size in pullCheckPbcWithinGroups() */
292 static constexpr real c_pullGroupPbcMargin = 0.9;
294 /*! \brief Checks whether all groups that use a reference atom are within PBC restrictions
296 * Groups that use a reference atom for determining PBC should have all their
297 * atoms within half the box size from the PBC atom. The box size is used
298 * per dimension for rectangular boxes, but can be a combination of
299 * dimensions for triclinic boxes, depending on which dimensions are
300 * involved in the pull coordinates a group is involved in.
302 * Should be called without MPI parallelization and after pull_calc_coms()
303 * has been called at least once.
305 * \param[in] pull The pull data structure
306 * \param[in] x The coordinates
307 * \param[in] pbc Information struct about periodicity
308 * \returns -1 when all groups obey PBC or the first group index that fails PBC
310 int pullCheckPbcWithinGroups(const pull_t &pull,
314 /*! \brief Returns if we have pull coordinates with potential pulling.
316 * \param[in] pull The pull data structure.
318 gmx_bool pull_have_potential(const struct pull_t *pull);
321 /*! \brief Returns if we have pull coordinates with constraint pulling.
323 * \param[in] pull The pull data structure.
325 gmx_bool pull_have_constraint(const struct pull_t *pull);
327 /*! \brief Returns the maxing distance for pulling
329 * For distance geometries, only dimensions with pcrd->params[dim]=1
330 * are included in the distance calculation.
331 * For directional geometries, only dimensions with pcrd->vec[dim]!=0
332 * are included in the distance calculation.
334 * \param[in] pcrd Pulling data structure
335 * \param[in] pbc Information on periodic boundary conditions
336 * \returns The maximume distance
338 real max_pull_distance2(const pull_coord_work_t *pcrd,