src/gromacs/selection/tests/toputils.h

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  35 /*! \internal \file
  36  * \brief
  37  * Helper routines for constructing topologies for tests.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_selection
  41  */
  42 #ifndef GMX_SELECTION_TESTS_TOPUTILS_H
  43 #define GMX_SELECTION_TESTS_TOPUTILS_H
  44
  45 #include <memory>
  46 #include <vector>
  47
  48 struct gmx_mtop_t;
  49 struct t_atoms;
  50 struct t_trxframe;
  51
  52 namespace gmx
  53 {
  54
  55 template <typename T>
  56 class ArrayRef;
  57
  58 namespace test
  59 {
  60
  61 class TopologyManager
  62 {
  63     public:
  64         TopologyManager();
  65         ~TopologyManager();
  66
  67         void requestFrame();
  68         void requestVelocities();
  69         void requestForces();
  70
  71         void loadTopology(const char *filename);
  72         void initAtoms(int count);
  73         void initAtomTypes(const ArrayRef<const char *const> &types);
  74         void initUniformResidues(int residueSize);
  75         void initUniformMolecules(int moleculeSize);
  76
  77         void initFrameIndices(const ArrayRef<const int> &index);
  78
  79         gmx_mtop_t *topology() { return mtop_.get(); }
  80         t_atoms &atoms();
  81         t_trxframe *frame() { return frame_; }
  82
  83     private:
  84         std::unique_ptr<gmx_mtop_t>  mtop_;
  85         t_trxframe                  *frame_;
  86         std::vector<char *>          atomtypes_;
  87 };
  88
  89 } // namespace test
  90 } // namespace gmx
  91
  92 #endif