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35 /*! \libinternal \file
37 * Declares gmx::IForceProvider and ForceProviders.
39 * See \ref page_mdmodules for an overview of this and associated interfaces.
41 * \author Teemu Murtola <teemu.murtola@gmail.com>
42 * \author Carsten Kutzner <ckutzne@gwdg.de>
44 * \ingroup module_mdtypes
46 #ifndef GMX_MDTYPES_IFORCEPROVIDER_H
47 #define GMX_MDTYPES_IFORCEPROVIDER_H
51 #include "gromacs/math/vec.h"
52 #include "gromacs/utility/arrayref.h"
53 #include "gromacs/utility/gmxassert.h"
55 struct gmx_enerdata_t;
64 class ForceWithVirial;
67 /*! \libinternal \brief
68 * Helper struct that bundles data for passing it over to the force providers
70 * This is a short-lived container that bundles up all necessary input data for the
71 * force providers. Its only purpose is to allow calling forceProviders->calculateForces()
72 * with just two arguments, one being the container for the input data,
73 * the other the container for the output data.
75 * Both ForceProviderInput as well as ForceProviderOutput only package existing
76 * data structs together for handing it over to calculateForces(). Apart from the
77 * POD entries they own nothing.
79 class ForceProviderInput
82 /*! \brief Constructor assembles all necessary force provider input data
84 * \param[in] x Atomic positions.
85 * \param[in] homenr Number of atoms on the domain.
86 * \param[in] chargeA Atomic charges for atoms on the domain.
87 * \param[in] massT Atomic masses for atoms on the domain.
88 * \param[in] time The current time in the simulation.
89 * \param[in] box The simulation box.
90 * \param[in] cr Communication record structure.
92 ForceProviderInput(ArrayRef<const RVec> x,
94 ArrayRef<const real> chargeA,
95 ArrayRef<const real> massT,
98 const t_commrec& cr) :
99 x_(x), homenr_(homenr), chargeA_(chargeA), massT_(massT), t_(time), cr_(cr)
104 ArrayRef<const RVec> x_; //!< The atomic positions
106 ArrayRef<const real> chargeA_;
107 ArrayRef<const real> massT_;
108 double t_; //!< The current time in the simulation
109 matrix box_ = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } }; //!< The simulation box
110 const t_commrec& cr_; //!< Communication record structure
113 /*! \brief Take pointer, check if valid, return reference
116 T& makeRefFromPointer(T* ptr)
118 GMX_ASSERT(ptr != nullptr, "got null pointer");
122 /*! \libinternal \brief
123 * Helper struct bundling the output data of a force provider
125 * Same as for the ForceProviderInput class, but these variables can be written as well.
127 class ForceProviderOutput
130 /*! \brief Constructor assembles all necessary force provider output data
132 * \param[in,out] forceWithVirial Container for force and virial
133 * \param[in,out] enerd Structure containing energy data
135 ForceProviderOutput(ForceWithVirial* forceWithVirial, gmx_enerdata_t* enerd) :
136 forceWithVirial_(makeRefFromPointer(forceWithVirial)), enerd_(makeRefFromPointer(enerd))
140 ForceWithVirial& forceWithVirial_; //!< Container for force and virial
141 gmx_enerdata_t& enerd_; //!< Structure containing energy data
145 /*! \libinternal \brief
146 * Interface for a component that provides forces during MD.
148 * Modules implementing IMDModule generally implement this internally, and use
149 * IMDModule::initForceProviders() to register their implementation in
152 * The interface most likely requires additional generalization for use in
153 * other modules than the current electric field implementation.
155 * The forces that are produced by force providers are not taken into account
156 * in the calculation of the virial. When applicable, the provider should
157 * compute its own virial contribution.
160 * \ingroup module_mdtypes
168 * \param[in] forceProviderInput struct that collects input data for the force providers
169 * \param[in,out] forceProviderOutput struct that collects output data of the force providers
171 virtual void calculateForces(const ForceProviderInput& forceProviderInput,
172 ForceProviderOutput* forceProviderOutput) = 0;
178 /*! \libinternal \brief
179 * Evaluates forces from a collection of gmx::IForceProvider.
182 * \ingroup module_mdtypes
193 void addForceProvider(gmx::IForceProvider* provider);
195 //! Whether there are modules added.
196 bool hasForceProvider() const;
199 void calculateForces(const gmx::ForceProviderInput& forceProviderInput,
200 gmx::ForceProviderOutput* forceProviderOutput) const;
205 std::unique_ptr<Impl> impl_;