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42 * This file contains datatypes and function declarations for internal
48 #ifndef GMX_PULLING_PULL_INTERNAL_H
49 #define GMX_PULLING_PULL_INTERNAL_H
56 #include "gromacs/domdec/localatomset.h"
57 #include "gromacs/mdtypes/pull-params.h"
58 #include "gromacs/utility/gmxmpi.h"
60 /*! \brief Determines up to what local atom count a pull group gets processed single-threaded.
62 * We set this limit to 1 with debug to catch bugs.
63 * On Haswell with GCC 5 the cross-over point is around 400 atoms,
64 * independent of thread count and hyper-threading.
67 static const int c_pullMaxNumLocalAtomsSingleThreaded = 100;
69 static const int c_pullMaxNumLocalAtomsSingleThreaded = 1;
73 epgrppbcNONE, epgrppbcREFAT, epgrppbcCOS
77 * \brief Pull group data used during pulling
79 struct pull_group_work_t
81 /*! \brief Constructor
83 * \param[in] params The group parameters set by the user
84 * \param[in] atomSet The global to local atom set manager
86 pull_group_work_t(const t_pull_group ¶ms,
87 gmx::LocalAtomSet atomSet);
89 /* Data only modified at initialization */
90 const t_pull_group params; /**< The pull group parameters */
91 const int epgrppbc; /**< The type of pbc for this pull group, see enum above */
92 bool needToCalcCom; /**< Do we need to calculate the COM? (Not for group 0 or if only used as cylinder group) */
93 std::vector<real> globalWeights; /**< Weights per atom set by the user and/or mass/friction coefficients, if empty all weights are equal */
95 /* Data modified only at init or at domain decomposition */
96 gmx::LocalAtomSet atomSet; /**< Global to local atom set mapper */
97 std::vector<real> localWeights; /**< Weights for the local atoms */
98 std::unique_ptr<gmx::LocalAtomSet> pbcAtomSet; /**< Keeps index of the pbc reference atom.
99 The stored LocalAtomSet consists of exactly one atom when pbc reference atom is required.
100 When no pbc refence atom is used, this pointer shall be null. */
102 /* Data, potentially, changed at every pull call */
103 real mwscale; /**< mass*weight scaling factor 1/sum w m */
104 real wscale; /**< scaling factor for the weights: sum w m/sum w w m */
105 real invtm; /**< inverse total mass of the group: 1/wscale sum w m */
106 std::vector < gmx::BasicVector < double>> mdw; /**< mass*gradient(weight) for atoms */
107 std::vector<double> dv; /**< distance to the other group(s) along vec */
108 dvec x; /**< COM before update */
109 dvec xp; /**< COM after update before constraining */
112 /* Struct describing the instantaneous spatial layout of a pull coordinate */
113 struct PullCoordSpatialData
115 dvec dr01; /* The direction vector of group 1 relative to group 0 */
116 dvec dr23; /* The direction vector of group 3 relative to group 2 */
117 dvec dr45; /* The direction vector of group 5 relative to group 4 */
118 dvec vec; /* The pull direction */
119 double vec_len; /* Length of vec for direction-relative */
120 dvec ffrad; /* conversion factor from vec to radial force */
121 double cyl_dev; /* The deviation from the reference position */
122 dvec planevec_m; /* Normal of plane for groups 0, 1, 2, 3 for geometry dihedral */
123 dvec planevec_n; /* Normal of plane for groups 2, 3, 4, 5 for geometry dihedral */
125 double value; /* The current value of the coordinate, units of nm or rad */
128 /* Struct with parameters and force evaluation local data for a pull coordinate */
129 struct pull_coord_work_t
132 pull_coord_work_t(const t_pull_coord ¶ms) :
137 bExternalPotentialProviderHasBeenRegistered(false)
141 const t_pull_coord params; /* Pull coordinate parameters */
143 double value_ref; /* The reference value, usually init+rate*t, units of nm or rad */
145 PullCoordSpatialData spatialData; /* Data defining the current geometry */
147 double scalarForce; /* Scalar force for this cooordinate */
149 /* For external-potential coordinates only, for checking if a provider has been registered */
150 bool bExternalPotentialProviderHasBeenRegistered;
153 /* Struct for storing vectorial forces for a pull coordinate */
154 struct PullCoordVectorForces
156 dvec force01; /* Force due to the pulling/constraining for groups 0, 1 */
157 dvec force23; /* Force for groups 2 and 3 */
158 dvec force45; /* Force for groups 4 and 5 */
161 /* Struct for sums over (local) atoms in a pull group */
164 /* For normal weighting */
165 double sum_wm; /* Sum of weight*mass */
166 double sum_wwm; /* Sum of weight*weight*mass */
167 dvec sum_wmx; /* Sum of weight*mass*x */
168 dvec sum_wmxp; /* Sum of weight*mass*xp */
170 /* For cosine weighting */
171 double sum_cm; /* Sum of cos(x)*mass */
172 double sum_sm; /* Sum of sin(x)*mass */
173 double sum_ccm; /* Sum of cos(x)*cos(x)*mass */
174 double sum_csm; /* Sum of cos(x)*sin(x)*mass */
175 double sum_ssm; /* Sum of sin(x)*sin(x)*mass */
176 double sum_cmp; /* Sum of cos(xp)*sin(xp)*mass */
177 double sum_smp; /* Sum of sin(xp)*sin(xp)*mass */
179 /* Dummy data to ensure adjacent elements in an array are separated
180 * by a cache line size, max 128 bytes.
181 * TODO: Replace this by some automated mechanism.
186 /*! \brief The cylinder buffer needs 9 elements per group */
187 static constexpr int c_cylinderBufferStride = 9;
191 gmx_bool bParticipateAll; /* Do all ranks always participate in pulling? */
192 gmx_bool bParticipate; /* Does our rank participate in pulling? */
194 MPI_Comm mpi_comm_com; /* Communicator for pulling */
196 int nparticipate; /* The number of ranks participating */
197 bool isMasterRank; /* Tells whether our rank is the master rank and thus should add the pull virial */
199 int64_t setup_count; /* The number of decomposition calls */
200 int64_t must_count; /* The last count our rank needed to be part */
202 /* Buffers for parallel reductions */
203 std::vector<gmx::RVec> pbcAtomBuffer; /* COM calculation buffer */
204 std::vector < gmx::BasicVector < double>> comBuffer; /* COM calculation buffer */
205 std::vector<double> cylinderBuffer; /* cylinder ref. groups calculation buffer */
210 /* Global parameters */
211 pull_params_t params; /* The pull parameters, from inputrec */
213 gmx_bool bPotential; /* Are there coordinates with potential? */
214 gmx_bool bConstraint; /* Are there constrained coordinates? */
215 gmx_bool bAngle; /* Are there angle geometry coordinates? */
217 int ePBC; /* the boundary conditions */
218 int npbcdim; /* do pbc in dims 0 <= dim < npbcdim */
219 gmx_bool bRefAt; /* do we need reference atoms for a group COM ? */
220 int cosdim; /* dimension for cosine weighting, -1 if none */
221 gmx_bool bCylinder; /* Is group 0 a cylinder group? */
223 /* Parameters + dynamic data for groups */
224 std::vector<pull_group_work_t> group; /* The pull group param and work data */
225 std::vector<pull_group_work_t> dyna; /* Dynamic groups for geom=cylinder */
227 /* Parameters + dynamic data for coordinates */
228 std::vector<pull_coord_work_t> coord; /* The pull group param and work data */
230 /* Global dynamic data */
231 gmx_bool bSetPBCatoms; /* Do we need to set x_pbc for the groups? */
233 int nthreads; /* Number of threads used by the pull code */
234 std::vector<ComSums> comSums; /* Work array for summing for COM, 1 entry per thread */
236 pull_comm_t comm; /* Communication parameters, communicator and buffers */
238 FILE *out_x; /* Output file for pull data */
239 FILE *out_f; /* Output file for pull data */
241 /* The number of coordinates using an external potential */
242 int numCoordinatesWithExternalPotential;
243 /* Counter for checking external potential registration */
244 int numUnregisteredExternalPotentials;
246 int numExternalPotentialsStillToBeAppliedThisStep;