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37 * Helper routines for constructing topologies for tests.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
42 #ifndef GMX_SELECTION_TESTS_TOPUTILS_H
43 #define GMX_SELECTION_TESTS_TOPUTILS_H
68 void requestVelocities();
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);
77 void initFrameIndices(const ArrayRef<const int> &index);
79 gmx_mtop_t *topology() { return mtop_.get(); }
81 t_trxframe *frame() { return frame_; }
84 std::unique_ptr<gmx_mtop_t> mtop_;
86 std::vector<char *> atomtypes_;