src/gromacs/applied_forces/densityfittingamplitudelookup.h

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  35 /*! \internal \file
  36  * \brief
  37  * Declares amplitude lookup for density fitting
  38  *
  39  * \author Christian Blau <blau@kth.se>
  40  * \ingroup module_applied_forces
  41  */
  42 #ifndef GMX_APPLIED_FORCES_DENSITYFITTINGAMPLITUDELOOKUP_H
  43 #define GMX_APPLIED_FORCES_DENSITYFITTINGAMPLITUDELOOKUP_H
  44
  45 #include <map>
  46 #include <memory>
  47 #include <vector>
  48
  49 #include "gromacs/utility/enumerationhelpers.h"
  50 #include "gromacs/utility/real.h"
  51
  52 struct t_mdatoms;
  53
  54 namespace gmx
  55 {
  56
  57 template<typename>
  58 class ArrayRef;
  59
  60 /*! \brief
  61  * The methods that determine how amplitudes are spread on a grid in density guided simulations.
  62  */
  63 enum class DensityFittingAmplitudeMethod : int
  64 {
  65     Unity,  //!< same spread amplitude, unity, for all atoms
  66     Mass,   //!< atom mass is the spread amplitude
  67     Charge, //!< partial charge determines the spread amplitude
  68     Count
  69 };
  70
  71 class DensityFittingAmplitudeLookupImpl;
  72
  73 /*! \internal \brief Class that translates atom properties into amplitudes.
  74  *
  75  */
  76 class DensityFittingAmplitudeLookup
  77 {
  78 public:
  79     //! Construct force provider for density fitting from its parameters
  80     explicit DensityFittingAmplitudeLookup(const DensityFittingAmplitudeMethod& method);
  81     ~DensityFittingAmplitudeLookup();
  82     //! Copy constructor
  83     DensityFittingAmplitudeLookup(const DensityFittingAmplitudeLookup& other);
  84     //! Copy assignment
  85     DensityFittingAmplitudeLookup& operator=(const DensityFittingAmplitudeLookup& other);
  86     //! Move constructor
  87     DensityFittingAmplitudeLookup(DensityFittingAmplitudeLookup&& other) noexcept;
  88     //! Move assignment
  89     DensityFittingAmplitudeLookup& operator=(DensityFittingAmplitudeLookup&& other) noexcept;
  90     /*! \brief Return the amplitudes for spreading atoms of a given local index.
  91      * \param[in] atoms the atom information
  92      * \param[in] localIndex the local atom indices
  93      * \returns amplitudes
  94      */
  95     const std::vector<real>& operator()(const t_mdatoms& atoms, ArrayRef<const int> localIndex);
  96
  97 private:
  98     std::unique_ptr<DensityFittingAmplitudeLookupImpl> impl_;
  99 };
 100
 101 } // namespace gmx
 102
 103 #endif // GMX_APPLIED_FORCES_DENSITYFITTINGAMPLITUDELOOKUP_H