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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;
65 class ForceWithVirial;
68 /*! \libinternal \brief
69 * Helper struct that bundles data for passing it over to the force providers
71 * This is a short-lived container that bundles up all necessary input data for the
72 * force providers. Its only purpose is to allow calling forceProviders->calculateForces()
73 * with just two arguments, one being the container for the input data,
74 * the other the container for the output data.
76 * Both ForceProviderInput as well as ForceProviderOutput only package existing
77 * data structs together for handing it over to calculateForces(). Apart from the
78 * POD entries they own nothing.
80 class ForceProviderInput
83 /*! \brief Constructor assembles all necessary force provider input data
85 * \param[in] x Atomic positions
86 * \param[in] cr Communication record structure
87 * \param[in] box The simulation box
88 * \param[in] time The current time in the simulation
89 * \param[in] mdatoms The atomic data
91 ForceProviderInput(ArrayRef<const RVec> x,
92 const t_mdatoms& mdatoms,
95 const t_commrec& cr) :
104 ArrayRef<const RVec> x_; //!< The atomic positions
105 const t_mdatoms& mdatoms_; //!< Atomic data
106 double t_; //!< The current time in the simulation
107 matrix box_ = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } }; //!< The simulation box
108 const t_commrec& cr_; //!< Communication record structure
111 /*! \brief Take pointer, check if valid, return reference
114 T& makeRefFromPointer(T* ptr)
116 GMX_ASSERT(ptr != nullptr, "got null pointer");
120 /*! \libinternal \brief
121 * Helper struct bundling the output data of a force provider
123 * Same as for the ForceProviderInput class, but these variables can be written as well.
125 class ForceProviderOutput
128 /*! \brief Constructor assembles all necessary force provider output data
130 * \param[in,out] forceWithVirial Container for force and virial
131 * \param[in,out] enerd Structure containing energy data
133 ForceProviderOutput(ForceWithVirial* forceWithVirial, gmx_enerdata_t* enerd) :
134 forceWithVirial_(makeRefFromPointer(forceWithVirial)),
135 enerd_(makeRefFromPointer(enerd))
139 ForceWithVirial& forceWithVirial_; //!< Container for force and virial
140 gmx_enerdata_t& enerd_; //!< Structure containing energy data
144 /*! \libinternal \brief
145 * Interface for a component that provides forces during MD.
147 * Modules implementing IMDModule generally implement this internally, and use
148 * IMDModule::initForceProviders() to register their implementation in
151 * The interface most likely requires additional generalization for use in
152 * other modules than the current electric field implementation.
154 * The forces that are produced by force providers are not taken into account
155 * in the calculation of the virial. When applicable, the provider should
156 * compute its own virial contribution.
159 * \ingroup module_mdtypes
167 * \param[in] forceProviderInput struct that collects input data for the force providers
168 * \param[in,out] forceProviderOutput struct that collects output data of the force providers
170 virtual void calculateForces(const ForceProviderInput& forceProviderInput,
171 ForceProviderOutput* forceProviderOutput) = 0;
177 /*! \libinternal \brief
178 * Evaluates forces from a collection of gmx::IForceProvider.
181 * \ingroup module_mdtypes
192 void addForceProvider(gmx::IForceProvider* provider);
194 //! Whether there are modules added.
195 bool hasForceProvider() const;
198 void calculateForces(const gmx::ForceProviderInput& forceProviderInput,
199 gmx::ForceProviderOutput* forceProviderOutput) const;
204 std::unique_ptr<Impl> impl_;