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37 #ifndef GMX_TOPOLOGY_MTOP_UTIL_H
38 #define GMX_TOPOLOGY_MTOP_UTIL_H
44 #include "gromacs/topology/topology.h"
45 #include "gromacs/utility/basedefinitions.h"
47 struct gmx_localtop_t;
52 enum struct GmxQmmmMode;
54 // TODO All of the functions taking a const gmx_mtop * are deprecated
55 // and should be replaced by versions taking const gmx_mtop & when
56 // their callers are refactored similarly.
58 /* Should be called after generating or reading mtop,
59 * to set some compute intesive variables to avoid
60 * N^2 operations later on.
62 void gmx_mtop_finalize(gmx_mtop_t* mtop);
64 /* Counts the number of atoms of each type. State should be 0 for
65 * state A and 1 for state B types. typecount should have at
66 * least mtop->ffparams.atnr elements.
68 void gmx_mtop_count_atomtypes(const gmx_mtop_t* mtop, int state, int typecount[]);
70 /*!\brief Returns the total number of molecules in mtop
72 * \param[in] mtop The global topology
74 int gmx_mtop_num_molecules(const gmx_mtop_t& mtop);
76 /* Returns the total number of residues in mtop. */
77 int gmx_mtop_nres(const gmx_mtop_t* mtop);
81 //! Proxy object returned from AtomIterator
85 //! Default constructor.
86 AtomProxy(const AtomIterator* it) : it_(it) {}
87 //! Access current global atom number.
88 int globalAtomNumber() const;
89 //! Access current t_atom struct.
90 const t_atom& atom() const;
91 //! Access current name of the atom.
92 const char* atomName() const;
93 //! Access current name of the residue the atom is in.
94 const char* residueName() const;
95 //! Access current residue number.
96 int residueNumber() const;
97 //! Access current molecule type.
98 const gmx_moltype_t& moleculeType() const;
99 //! Access the position of the current atom in the molecule.
100 int atomNumberInMol() const;
103 const AtomIterator* it_;
106 //! Wrapper around proxy object to implement operator->
111 //! Construct with proxy object.
112 ProxyPtr(T t) : t_(t) {}
113 //! Member of pointer operator.
114 T* operator->() { return &t_; }
121 * Object that allows looping over all atoms in an mtop.
126 //! Construct from topology and optionalally a global atom number.
127 explicit AtomIterator(const gmx_mtop_t& mtop, int globalAtomNumber = 0);
129 //! Prefix increment.
130 AtomIterator& operator++();
131 //! Postfix increment.
132 AtomIterator operator++(int);
134 //! Equality comparison.
135 bool operator==(const AtomIterator& o) const;
136 //! Non-equal comparison.
137 bool operator!=(const AtomIterator& o) const;
139 //! Dereference operator. Returns proxy.
140 AtomProxy operator*() const { return { this }; }
141 //! Member of pointer operator.
142 ProxyPtr<AtomProxy> operator->() const { return { this }; }
146 const gmx_mtop_t* mtop_;
147 //! Current molecule block.
149 //! The atoms of the current molecule.
150 const t_atoms* atoms_;
151 //! The current molecule.
152 int currentMolecule_;
153 //! Current highest number for residues.
154 int highestResidueNumber_;
155 //! Current local atom number.
156 int localAtomNumber_;
157 //! Global current atom number.
158 int globalAtomNumber_;
160 friend class AtomProxy;
163 //! Range over all atoms of topology.
167 //! Default constructor.
168 explicit AtomRange(const gmx_mtop_t& mtop) : begin_(mtop), end_(mtop, mtop.natoms) {}
169 //! Iterator to begin of range.
170 AtomIterator& begin() { return begin_; }
171 //! Iterator to end of range.
172 AtomIterator& end() { return end_; }
175 AtomIterator begin_, end_;
178 /* Abstract type for atom loop over atoms in all molecule blocks */
179 typedef struct gmx_mtop_atomloop_block* gmx_mtop_atomloop_block_t;
181 /* Initialize an atom loop over atoms in all molecule blocks the system.
183 gmx_mtop_atomloop_block_t gmx_mtop_atomloop_block_init(const gmx_mtop_t* mtop);
185 /* Loop to the next atom.
186 * When not at the end:
188 * sets the pointer atom to the t_atom struct of that atom
189 * and return the number of molecules corresponding to this atom.
190 * When at the end, destroys aloop and returns FALSE.
192 * gmx_mtop_atomloop_block_t aloop;
193 * aloop = gmx_mtop_atomloop_block_init(mtop)
194 * while (gmx_mtop_atomloop_block_next(aloop,&atom,&nmol)) {
198 gmx_bool gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom** atom, int* nmol);
201 /* Abstract type for ilist loop over all ilists */
202 typedef struct gmx_mtop_ilistloop* gmx_mtop_ilistloop_t;
204 /* Initialize an ilist loop over all molecule types in the system. */
205 gmx_mtop_ilistloop_t gmx_mtop_ilistloop_init(const gmx_mtop_t* mtop);
207 /* Initialize an ilist loop over all molecule types in the system. */
208 gmx_mtop_ilistloop_t gmx_mtop_ilistloop_init(const gmx_mtop_t& mtop);
210 /* Loop to the next molecule,
211 * When not at the end:
212 * returns a valid pointer to the next array ilist_mol[F_NRE],
213 * writes the number of molecules for this ilist in *nmol.
214 * When at the end, destroys iloop and returns nullptr.
216 const InteractionLists* gmx_mtop_ilistloop_next(gmx_mtop_ilistloop_t iloop, int* nmol);
218 /* Abstract type for ilist loop over all ilists of all molecules */
219 typedef struct gmx_mtop_ilistloop_all* gmx_mtop_ilistloop_all_t;
221 /* Initialize an ilist loop over all molecule types in the system.
222 * Only use this when you really need to loop over all molecules,
223 * i.e. when you use groups which might differ per molecule,
224 * otherwise use gmx_mtop_ilistloop.
226 gmx_mtop_ilistloop_all_t gmx_mtop_ilistloop_all_init(const gmx_mtop_t* mtop);
228 /* Loop to the next molecule,
229 * When not at the end:
230 * returns a valid pointer to the next array ilist_mol[F_NRE],
231 * writes the atom offset which should be added to iatoms in atnr_offset.
232 * When at the end, destroys iloop and returns nullptr.
234 const InteractionLists* gmx_mtop_ilistloop_all_next(gmx_mtop_ilistloop_all_t iloop, int* atnr_offset);
237 /* Returns the total number of interactions in the system of type ftype */
238 int gmx_mtop_ftype_count(const gmx_mtop_t* mtop, int ftype);
240 /* Returns the total number of interactions in the system of type ftype */
241 int gmx_mtop_ftype_count(const gmx_mtop_t& mtop, int ftype);
243 /* Returns the total number of interactions in the system with all interaction flags that are set in \p if_flags set */
244 int gmx_mtop_interaction_count(const gmx_mtop_t& mtop, int unsigned if_flags);
246 /* Returns a single t_atoms struct for the whole system */
247 t_atoms gmx_mtop_global_atoms(const gmx_mtop_t* mtop);
251 * Populate a 'local' topology for the whole system.
253 * When freeEnergyInteractionsAtEnd == true, the free energy interactions will
254 * be sorted to the end.
256 * \param[in] mtop The global topology used to populate the local one.
257 * \param[in,out] top New local topology populated from global \p mtop.
258 * \param[in] freeEnergyInteractionsAtEnd If free energy interactions will be sorted.
260 void gmx_mtop_generate_local_top(const gmx_mtop_t& mtop, gmx_localtop_t* top, bool freeEnergyInteractionsAtEnd);
263 /*!\brief Creates and returns a struct with begin/end atom indices of all molecules
265 * \param[in] mtop The global topology
266 * \returns A RangePartitioning object with numBlocks() equal to the number
267 * of molecules and atom indices such that molecule m contains atoms a with:
268 * index[m] <= a < index[m+1].
270 gmx::RangePartitioning gmx_mtop_molecules(const gmx_mtop_t& mtop);
273 /* Converts a gmx_mtop_t struct to t_topology.
275 * If the lifetime of the returned topology should be longer than that
276 * of mtop, your need to pass freeMtop==true.
277 * If freeMTop == true, memory related to mtop will be freed so that done_top()
278 * on the result value will free all memory.
279 * If freeMTop == false, mtop and the return value will share some of their
280 * memory, and there is currently no way to consistently free all the memory.
282 t_topology gmx_mtop_t_to_t_topology(gmx_mtop_t* mtop, bool freeMTop);
284 /*! \brief Get vector of atoms indices from topology
286 * This function returns the indices of all particles with type
287 * eptAtom, that is shells, vsites etc. are left out.
288 * \param[in] mtop Molecular topology
289 * \returns Vector that will be filled with the atom indices
291 std::vector<int> get_atom_index(const gmx_mtop_t* mtop);
293 /*! \brief Converts a t_atoms struct to an mtop struct
295 * All pointers contained in \p atoms will be copied into \p mtop.
296 * Note that this will produce one moleculetype encompassing the whole system.
298 * \param[in] symtab The symbol table
299 * \param[in] name Pointer to the name for the topology
300 * \param[in] atoms The atoms to convert
301 * \param[out] mtop The molecular topology output containing atoms.
303 void convertAtomsToMtop(t_symtab* symtab, char** name, t_atoms* atoms, gmx_mtop_t* mtop);