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35 #ifndef GMX_MDTYPES_TYPES_ENERDATA_H
36 #define GMX_MDTYPES_TYPES_ENERDATA_H
42 #include "gromacs/mdtypes/md_enums.h"
43 #include "gromacs/topology/idef.h"
44 #include "gromacs/utility/arrayref.h"
45 #include "gromacs/utility/enumerationhelpers.h"
46 #include "gromacs/utility/gmxassert.h"
47 #include "gromacs/utility/real.h"
52 // The non-bonded energy terms accumulated for energy group pairs
53 enum class NonBondedEnergyTerms : int
63 // Struct for accumulating non-bonded energies between energy group pairs
64 struct gmx_grppairener_t
66 gmx_grppairener_t(int numEnergyGroups) : nener(numEnergyGroups * numEnergyGroups)
68 for (auto& term : energyGroupPairTerms)
74 int nener; /* The number of energy group pairs */
75 gmx::EnumerationArray<NonBondedEnergyTerms, std::vector<real>> energyGroupPairTerms; /* Energy terms for each pair of groups */
78 //! Accumulates free-energy foreign lambda energies and dH/dlamba
79 class ForeignLambdaTerms
82 /*! \brief Constructor
84 * \param[in] numLambdas The number of foreign lambda values
86 ForeignLambdaTerms(int numLambdas);
88 //! Returns the number of foreign lambda values
89 int numLambdas() const { return numLambdas_; }
91 //! Returns the H(lambdaIndex) - H(lambda_current)
92 double deltaH(int lambdaIndex) const { return energies_[1 + lambdaIndex] - energies_[0]; }
94 /*! \brief Returns a list of partial energies, the part which depends on lambda),
95 * current lambda in entry 0, foreign lambda i in entry 1+i
97 * Note: the potential terms needs to be finalized before calling this method.
99 gmx::ArrayRef<double> energies()
101 GMX_ASSERT(finalizedPotentialContributions_, "Should be finalized");
105 /*! \brief Returns a list of partial energies, the part which depends on lambda),
106 * current lambda in entry 0, foreign lambda i in entry 1+i
108 * Note: the potential terms needs to be finalized before calling this method.
110 gmx::ArrayRef<const double> energies() const
112 GMX_ASSERT(finalizedPotentialContributions_, "Should be finalized");
116 /*! \brief Adds an energy and dV/dl constribution to lambda list index \p listIndex
118 * This should only be used for terms with non-linear dependence on lambda
119 * The value passed as listIndex should be 0 for the current lambda
120 * and 1+i for foreign lambda index i.
122 void accumulate(int listIndex, double energy, double dvdl)
124 GMX_ASSERT(!finalizedPotentialContributions_,
125 "Can only accumulate with an unfinalized object");
127 energies_[listIndex] += energy;
128 dhdl_[listIndex] += dvdl;
131 /*! \brief Finalizes the potential (non-kinetic) terms
133 * Note: This can be called multiple times during the same force calculations
134 * without affecting the results.
136 * \param[in] dvdlLinear List of dV/dlambda contributions of size efptNR with depend linearly on lambda
137 * \param[in] lambda Lambda values for the efptNR contribution types
138 * \param[in] fepvals Free-energy parameters
140 void finalizePotentialContributions(gmx::ArrayRef<const double> dvdlLinear,
141 gmx::ArrayRef<const real> lambda,
142 const t_lambda& fepvals);
144 /*! \brief Accumulates the kinetic and constraint free-energy contributions
146 * \param[in] energyTerms List of energy terms, pass \p term in \p gmx_enerdata_t
147 * \param[in] dhdlMass The mass dependent contribution to dH/dlambda
148 * \param[in] lambda Lambda values for the efptNR contribution types
149 * \param[in] fepvals Free-energy parameters
151 void finalizeKineticContributions(gmx::ArrayRef<const real> energyTerms,
153 gmx::ArrayRef<const real> lambda,
154 const t_lambda& fepvals);
156 /*! \brief Returns a pair of lists of deltaH and dH/dlambda
158 * Both lists are of size numLambdas() and are indexed with the lambda index.
160 * Note: should only be called after the object has been finalized by a call to
161 * accumulateLinearPotentialComponents() (is asserted).
163 * \param[in] cr Communication record, used to reduce the terms when !=nullptr
165 std::pair<std::vector<double>, std::vector<double>> getTerms(const t_commrec* cr) const;
167 //! Sets all terms to 0
171 //! As accumulate(), but for kinetic contributions
172 void accumulateKinetic(int listIndex, double energy, double dhdl);
174 //! Add a dH/dl contribution that does not depend on lambda to all foreign dH/dl terms
175 void addConstantDhdl(double dhdl);
177 //! The number of foreign lambdas
179 //! Storage for foreign lambda energies
180 std::vector<double> energies_;
181 //! Storage for foreign lambda dH/dlambda
182 std::vector<double> dhdl_;
183 //! Tells whether all potential energy contributions have been accumulated
184 bool finalizedPotentialContributions_ = false;
187 //! Struct for accumulating all potential energy terms and some kinetic energy terms
188 struct gmx_enerdata_t
191 * Constructor with specific number of energy groups and lambdas.
193 * \param[in] numEnergyGroups Number of energy groups used.
194 * \param[in] numFepLambdas Number of free energy lambdas, zero if none.
196 gmx_enerdata_t(int numEnergyGroups, int numFepLambdas);
198 //! The energies for all different interaction types
199 std::array<real, F_NRE> term = { 0 };
200 //! Energy group pair non-bonded energies
201 struct gmx_grppairener_t grpp;
202 //! Contributions to dV/dlambda with linear dependence on lambda
203 gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> dvdl_lin = { 0 };
204 //! Contributions to dV/dlambda with non-linear dependence on lambda
205 gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> dvdl_nonlin = { 0 };
206 /* The idea is that dvdl terms with linear lambda dependence will be added
207 * automatically to enerpart_lambda. Terms with non-linear lambda dependence
208 * should explicitly determine the energies at foreign lambda points
209 * when n_lambda > 0. */
211 //! Foreign lambda energies and dH/dl
212 ForeignLambdaTerms foreignLambdaTerms;
214 //! Alternate, temporary array for storing foreign lambda energies
215 std::array<real, F_NRE> foreign_term = { 0 };
216 //! Alternate, temporary array for storing foreign lambda group pair energies
217 struct gmx_grppairener_t foreign_grpp;