src/gromacs/applied_forces/densityfitting/densityfitting.h

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  35 #ifndef GMX_APPLIED_FORCES_DENSITYFITTING_H
  36 #define GMX_APPLIED_FORCES_DENSITYFITTING_H
  37
  38 #include <memory>
  39 #include <string>
  40
  41 namespace gmx
  42 {
  43
  44 class IMDModule;
  45
  46 /*! \libinternal \brief Information about the density fitting module.
  47  *
  48  * Provides name and method to create a density fitting module.
  49  */
  50 struct DensityFittingModuleInfo
  51 {
  52     /*! \brief
  53      * Creates a module for applying forces to fit a given density.
  54      *
  55      * Fitting an all-atom structure into an experimental cryo-EM density map is a
  56      * typical application.
  57      */
  58     static std::unique_ptr<IMDModule> create();
  59     //! The name of the module
  60     static const std::string name_;
  61 };
  62
  63 } // namespace gmx
  64
  65 #endif