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38 #ifndef GMX_MDLIB_UPDATE_H
39 #define GMX_MDLIB_UPDATE_H
43 #include "gromacs/math/paddedvector.h"
44 #include "gromacs/math/vectypes.h"
45 #include "gromacs/mdtypes/md_enums.h"
46 #include "gromacs/timing/wallcycle.h"
47 #include "gromacs/utility/arrayref.h"
48 #include "gromacs/utility/real.h"
52 struct gmx_enerdata_t;
60 enum class ParticleType;
69 * \brief Contains data for update phase */
73 /*! \brief Constructor
75 * \param[in] inputRecord Input record, used to construct SD object.
76 * \param[in] boxDeformation Periodic box deformation object.
78 Update(const t_inputrec& inputRecord, BoxDeformation* boxDeformation);
81 /*! \brief Get the pointer to updated coordinates
83 * Update saves the updated coordinates into separate buffer, so that constraints will have
84 * access to both updated and not update coordinates. For that, update owns a separate buffer.
85 * See finish_update(...) for details.
87 * \returns The pointer to the intermediate coordinates buffer.
89 PaddedVector<gmx::RVec>* xp();
90 /*!\brief Getter to local copy of box deformation class.
92 * \returns handle to box deformation class
94 BoxDeformation* deform() const;
95 /*! \brief Sets data that changes only at domain decomposition time.
97 * \param[in] numAtoms Updated number of atoms.
98 * \param[in] cFREEZE Group index for freezing
99 * \param[in] cTC Group index for center of mass motion removal
101 void updateAfterPartition(int numAtoms,
102 gmx::ArrayRef<const unsigned short> cFREEZE,
103 gmx::ArrayRef<const unsigned short> cTC);
105 /*! \brief Perform numerical integration step.
107 * Selects the appropriate integrator, based on the input record and performs a numerical integration step.
109 * \param[in] inputRecord Input record.
110 * \param[in] step Current timestep.
111 * \param[in] homenr The number of atoms on this processor.
112 * \param[in] havePartiallyFrozenAtoms Whether atoms are frozen along 1 or 2 (not 3) dimensions?
113 * \param[in] ptype The list of particle types.
114 * \param[in] invMass Inverse atomic mass per atom, 0 for vsites and shells.
115 * \param[in] invMassPerDim Inverse atomic mass per atom and dimension, 0 for vsites, shells and frozen dimensions
116 * \param[in] state System state object.
117 * \param[in] f Buffer with atomic forces for home particles.
118 * \param[in] fcdata Force calculation data to update distance and orientation restraints.
119 * \param[in] ekind Kinetic energy data (for temperature coupling, energy groups, etc.).
120 * \param[in] M Parrinello-Rahman velocity scaling matrix.
121 * \param[in] updatePart What should be updated, coordinates or velocities. This enum only used in VV integrator.
122 * \param[in] cr Comunication record (Old comment: these shouldn't be here -- need to think about it).
123 * \param[in] haveConstraints If the system has constraints.
125 void update_coords(const t_inputrec& inputRecord,
128 bool havePartiallyFrozenAtoms,
129 gmx::ArrayRef<const ParticleType> ptype,
130 gmx::ArrayRef<const real> invMass,
131 gmx::ArrayRef<const rvec> invMassPerDim,
133 const gmx::ArrayRefWithPadding<const gmx::RVec>& f,
135 const gmx_ekindata_t* ekind,
139 bool haveConstraints);
141 /*! \brief Finalize the coordinate update.
143 * Copy the updated coordinates to the main coordinates buffer for the atoms that are not frozen.
145 * \param[in] inputRecord Input record.
146 * \param[in] havePartiallyFrozenAtoms Whether atoms are frozen along 1 or 2 (not 3) dimensions?
147 * \param[in] homenr The number of atoms on this processor.
148 * \param[in] state System state object.
149 * \param[in] wcycle Wall-clock cycle counter.
150 * \param[in] haveConstraints If the system has constraints.
152 void finish_update(const t_inputrec& inputRecord,
153 bool havePartiallyFrozenAtoms,
156 gmx_wallcycle* wcycle,
157 bool haveConstraints);
159 /*! \brief Secong part of the SD integrator.
161 * The first part of integration is performed in the update_coords(...) method.
163 * \param[in] inputRecord Input record.
164 * \param[in] step Current timestep.
165 * \param[in] dvdlambda Free energy derivative. Contribution to be added to
166 * the bonded interactions.
167 * \param[in] homenr The number of atoms on this processor.
168 * \param[in] ptype The list of particle types.
169 * \param[in] invMass Inverse atomic mass per atom, 0 for vsites and shells.
170 * \param[in] state System state object.
171 * \param[in] cr Comunication record.
172 * \param[in] nrnb Cycle counters.
173 * \param[in] wcycle Wall-clock cycle counter.
174 * \param[in] constr Constraints object. The constraints are applied
175 * on coordinates after update.
176 * \param[in] do_log If this is logging step.
177 * \param[in] do_ene If this is an energy evaluation step.
179 void update_sd_second_half(const t_inputrec& inputRecord,
183 gmx::ArrayRef<const ParticleType> ptype,
184 gmx::ArrayRef<const real> invMass,
188 gmx_wallcycle* wcycle,
189 gmx::Constraints* constr,
193 /*! \brief Performs a leap-frog update without updating \p state so the constrain virial
196 void update_for_constraint_virial(const t_inputrec& inputRecord,
198 bool havePartiallyFrozenAtoms,
199 gmx::ArrayRef<const real> invmass,
200 gmx::ArrayRef<const rvec> invMassPerDim,
201 const t_state& state,
202 const gmx::ArrayRefWithPadding<const gmx::RVec>& f,
203 const gmx_ekindata_t& ekind);
205 /*! \brief Update pre-computed constants that depend on the reference temperature for coupling.
207 * This could change e.g. in simulated annealing.
209 * \param[in] inputRecord Input record.
211 void update_temperature_constants(const t_inputrec& inputRecord);
213 /*!\brief Getter for the list of the randomize groups.
215 * Needed for Andersen temperature control.
217 * \returns Reference to the groups from the SD data object.
219 const std::vector<bool>& getAndersenRandomizeGroup() const;
220 /*!\brief Getter for the list of the Boltzmann factors.
222 * Needed for Andersen temperature control.
224 * \returns Reference to the Boltzmann factors from the SD data object.
226 const std::vector<real>& getBoltzmanFactor() const;
229 //! Implementation type.
231 //! Implementation object.
232 std::unique_ptr<Impl> impl_;
238 * Compute the partial kinetic energy for home particles;
239 * will be accumulated in the calling routine.
242 * Ekin = SUM(i) 0.5 m[i] v[i] (x) v[i]
244 * use v[i] = v[i] - u[i] when calculating temperature
246 * u must be accumulated already.
248 * Now also computes the contribution of the kinetic energy to the
254 void init_ekinstate(ekinstate_t* ekinstate, const t_inputrec* ir);
256 void update_ekinstate(ekinstate_t* ekinstate, const gmx_ekindata_t* ekind);
258 /*! \brief Restores data from \p ekinstate to \p ekind, then broadcasts it
259 to the rest of the simulation */
260 void restore_ekinstate_from_state(const t_commrec* cr, gmx_ekindata_t* ekind, const ekinstate_t* ekinstate);
262 /*! \brief Computes the atom range for a thread to operate on, ensuring SIMD aligned ranges
264 * \param[in] numThreads The number of threads to divide atoms over
265 * \param[in] threadIndex The thread to get the range for
266 * \param[in] numAtoms The total number of atoms (on this rank)
267 * \param[out] startAtom The start of the atom range
268 * \param[out] endAtom The end of the atom range, note that this is in general not a multiple of the SIMD width
270 void getThreadAtomRange(int numThreads, int threadIndex, int numAtoms, int* startAtom, int* endAtom);