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37 #ifndef GMX_TOPOLOGY_TOPOLOGY_H
38 #define GMX_TOPOLOGY_TOPOLOGY_H
44 #include "gromacs/math/vectypes.h"
45 #include "gromacs/topology/atoms.h"
46 #include "gromacs/topology/block.h"
47 #include "gromacs/topology/forcefieldparameters.h"
48 #include "gromacs/topology/idef.h"
49 #include "gromacs/topology/symtab.h"
50 #include "gromacs/utility/enumerationhelpers.h"
51 #include "gromacs/utility/unique_cptr.h"
53 enum class SimulationAtomGroupType : int
61 MassCenterVelocityRemoval,
62 CompressedPositionOutput,
63 OrientationRestraintsFit,
68 //! Short strings used for describing atom groups in log and energy files
69 const char* shortName(SimulationAtomGroupType type);
71 // const char *shortName(int type); // if necessary
73 /*! \brief Molecules type data: atoms, interactions and exclusions */
80 /*! \brief Deleted copy assignment operator to avoid (not) freeing pointers */
81 gmx_moltype_t& operator=(const gmx_moltype_t&) = delete;
83 /*! \brief Default copy constructor */
84 gmx_moltype_t(const gmx_moltype_t&) = default;
86 char** name; /**< Name of the molecule type */
87 t_atoms atoms; /**< The atoms in this molecule */
88 InteractionLists ilist; /**< Interaction list with local indices */
89 t_blocka excls; /**< The exclusions */
92 /*! \brief Block of molecules of the same type, used in gmx_mtop_t */
95 int type = -1; /**< The molecule type index in mtop.moltype */
96 int nmol = 0; /**< The number of molecules in this block */
97 std::vector<gmx::RVec> posres_xA; /**< Position restraint coordinates for top A */
98 std::vector<gmx::RVec> posres_xB; /**< Position restraint coordinates for top B */
101 /*! \brief Indices for a gmx_molblock_t, derived from other gmx_mtop_t contents */
102 struct MoleculeBlockIndices
104 int numAtomsPerMolecule; /**< Number of atoms in a molecule in the block */
105 int globalAtomStart; /**< Global atom index of the first atom in the block */
106 int globalAtomEnd; /**< Global atom index + 1 of the last atom in the block */
107 int globalResidueStart; /**< Global residue index of the first residue in the block */
108 int residueNumberStart; /**< Residue numbers start from this value if the number of residues per molecule is <= maxres_renum */
109 int moleculeIndexStart; /**< Global molecule indexing starts from this value */
112 /*! \brief Contains the simulation atom groups.
114 * Organized as containers for the different
115 * SimulationAtomGroupTypes
117 struct SimulationGroups
119 //! Groups of particles
120 gmx::EnumerationArray<SimulationAtomGroupType, AtomGroupIndices> groups;
121 //! Names of groups, stored as pointer to the entries in the symbol table.
122 std::vector<char**> groupNames;
123 //! Group numbers for the different SimulationAtomGroupType groups.
124 gmx::EnumerationArray<SimulationAtomGroupType, std::vector<unsigned char>> groupNumbers;
127 * Number of group numbers for a single SimulationGroup.
129 * \param[in] group Integer value for the group type.
131 int numberOfGroupNumbers(SimulationAtomGroupType group) const
133 return gmx::ssize(groupNumbers[group]);
138 * Returns group number of an input group for a given atom.
140 * Returns the group \p type for \p atom in \p group, or 0 if the
141 * entries for all atoms in the group are 0 and the pointer is thus null.
143 * \param[in] group Group to check.
144 * \param[in] type Type of group to check.
145 * \param[in] atom Atom to check if it has an entry.
147 int getGroupType(const SimulationGroups& group, SimulationAtomGroupType type, int atom);
149 /* The global, complete system topology struct, based on molecule types.
150 * This structure should contain no data that is O(natoms) in memory.
152 * TODO: Find a solution for ensuring that the derived data is in sync
153 * with the primary data, possibly by converting to a class.
155 struct gmx_mtop_t //NOLINT(clang-analyzer-optin.performance.Padding)
161 //! Name of the topology.
162 char** name = nullptr;
163 //! Force field parameters used.
164 gmx_ffparams_t ffparams;
165 //! Vector of different molecule types.
166 std::vector<gmx_moltype_t> moltype;
167 //! Vector of different molecule blocks.
168 std::vector<gmx_molblock_t> molblock;
169 //! Are there intermolecular interactions?
170 bool bIntermolecularInteractions = false;
172 * List of intermolecular interactions using system wide
173 * atom indices, either NULL or size F_NRE
175 std::unique_ptr<InteractionLists> intermolecular_ilist = nullptr;
176 //! Number of global atoms.
178 //! Parameter for residue numbering.
179 int maxres_renum = 0;
180 //! The maximum residue number in moltype
182 //! Atomtype properties
183 t_atomtypes atomtypes;
184 //! Groups of atoms for different purposes
185 SimulationGroups groups;
188 //! Tells whether we have valid molecule indices
189 bool haveMoleculeIndices = false;
190 /*! \brief List of global atom indices of atoms between which
191 * non-bonded interactions must be excluded.
193 std::vector<int> intermolecularExclusionGroup;
195 /* Derived data below */
196 //! Indices for each molblock entry for fast lookup of atom properties
197 std::vector<MoleculeBlockIndices> moleculeBlockIndices;
201 * The fully written out topology for a domain over its lifetime
203 * Also used in some analysis code.
205 struct gmx_localtop_t
207 //! Constructor used for normal operation, manages own resources.
212 //! The interaction function definition
214 //! Atomtype properties
215 t_atomtypes atomtypes;
218 //! Flag for domain decomposition so we don't free already freed memory.
219 bool useInDomainDecomp_ = false;
222 /* The old topology struct, completely written out, used in analysis tools */
223 typedef struct t_topology
225 char** name; /* Name of the topology */
226 t_idef idef; /* The interaction function definition */
227 t_atoms atoms; /* The atoms */
228 t_atomtypes atomtypes; /* Atomtype properties */
229 t_block mols; /* The molecules */
230 gmx_bool bIntermolecularInteractions; /* Inter.mol. int. ? */
231 t_blocka excls; /* The exclusions */
232 t_symtab symtab; /* The symbol table */
235 void init_top(t_topology* top);
236 void done_top(t_topology* top);
237 // Frees both t_topology and gmx_mtop_t when the former has been created from
239 void done_top_mtop(t_topology* top, gmx_mtop_t* mtop);
241 bool gmx_mtop_has_masses(const gmx_mtop_t* mtop);
242 bool gmx_mtop_has_charges(const gmx_mtop_t* mtop);
243 bool gmx_mtop_has_perturbed_charges(const gmx_mtop_t& mtop);
244 bool gmx_mtop_has_atomtypes(const gmx_mtop_t* mtop);
245 bool gmx_mtop_has_pdbinfo(const gmx_mtop_t* mtop);
247 void pr_mtop(FILE* fp, int indent, const char* title, const gmx_mtop_t* mtop, gmx_bool bShowNumbers, gmx_bool bShowParameters);
248 void pr_top(FILE* fp, int indent, const char* title, const t_topology* top, gmx_bool bShowNumbers, gmx_bool bShowParameters);
250 /*! \brief Compare two mtop topologies.
252 * \param[in] fp File pointer to write to.
253 * \param[in] mtop1 First topology to compare.
254 * \param[in] mtop2 Second topology to compare.
255 * \param[in] relativeTolerance Relative tolerance for comparison.
256 * \param[in] absoluteTolerance Absolute tolerance for comparison.
258 void compareMtop(FILE* fp, const gmx_mtop_t& mtop1, const gmx_mtop_t& mtop2, real relativeTolerance, real absoluteTolerance);
260 /*! \brief Check perturbation parameters in topology.
262 * \param[in] fp File pointer to write to.
263 * \param[in] mtop1 Topology to check perturbation parameters in.
264 * \param[in] relativeTolerance Relative tolerance for comparison.
265 * \param[in] absoluteTolerance Absolute tolerance for comparison.
267 void compareMtopAB(FILE* fp, const gmx_mtop_t& mtop1, real relativeTolerance, real absoluteTolerance);
269 /*! \brief Compare groups.
271 * \param[in] fp File pointer to write to.
272 * \param[in] g0 First group for comparison.
273 * \param[in] g1 Second group for comparison.
274 * \param[in] natoms0 Number of atoms for first group.
275 * \param[in] natoms1 Number of atoms for second group.
277 void compareAtomGroups(FILE* fp, const SimulationGroups& g0, const SimulationGroups& g1, int natoms0, int natoms1);
279 //! Typedef for gmx_localtop in analysis tools.
280 using ExpandedTopologyPtr = std::unique_ptr<gmx_localtop_t>;
282 void copy_moltype(const gmx_moltype_t* src, gmx_moltype_t* dst);