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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/idef.h"
48 #include "gromacs/topology/symtab.h"
52 egcTC, egcENER, egcACC, egcFREEZE,
53 egcUser1, egcUser2, egcVCM, egcCompressedX,
57 /* Names corresponding to groups */
58 extern const char *gtypes[egcNR+1];
60 /*! \brief Molecules type data: atoms, interactions and exclusions */
63 /*! \brief Constructor */
66 /*! \brief Destructor */
69 /*! \brief Deleted copy assignment operator to avoid (not) freeing pointers */
70 gmx_moltype_t &operator=(const gmx_moltype_t &) = delete;
72 /*! \brief Default copy constructor */
73 gmx_moltype_t(const gmx_moltype_t &) = default;
75 char **name; /**< Name of the molecule type */
76 t_atoms atoms; /**< The atoms in this molecule */
77 t_ilist ilist[F_NRE]; /**< Interaction list with local indices */
78 t_block cgs; /**< The charge groups */
79 t_blocka excls; /**< The exclusions */
82 /*! \brief Block of molecules of the same type, used in gmx_mtop_t */
85 int type = -1; /**< The molecule type index in mtop.moltype */
86 int nmol = 0; /**< The number of molecules in this block */
87 std::vector<gmx::RVec> posres_xA; /**< Position restraint coordinates for top A */
88 std::vector<gmx::RVec> posres_xB; /**< Position restraint coordinates for top B */
91 /*! \brief Indices for a gmx_molblock_t, derived from other gmx_mtop_t contents */
92 struct MoleculeBlockIndices
94 int numAtomsPerMolecule; /**< Number of atoms in a molecule in the block */
95 int globalAtomStart; /**< Global atom index of the first atom in the block */
96 int globalAtomEnd; /**< Global atom index + 1 of the last atom in the block */
97 int globalResidueStart; /**< Global residue index of the first residue in the block */
98 int residueNumberStart; /**< Residue numbers start from this value if the number of residues per molecule is <= maxres_renum */
99 int moleculeIndexStart; /**< Global molecule indexing starts from this value */
102 typedef struct gmx_groups_t
104 t_grps grps[egcNR]; /* Groups of things */
105 int ngrpname; /* Number of groupnames */
106 char ***grpname; /* Names of the groups */
108 unsigned char *grpnr[egcNR]; /* Group numbers or NULL */
112 * Returns group number of an input group for a given atom.
114 * Returns the group \p type for \p atom in \p group, or 0 if the
115 * entries for all atoms in the group are 0 and the pointer is thus null.
117 * \param[in] group Group to check.
118 * \param[in] type Type of group to check.
119 * \param[in] atom Atom to check if it has an entry.
121 int getGroupType (const gmx_groups_t *group, int type, int atom);
123 /* The global, complete system topology struct, based on molecule types.
124 * This structure should contain no data that is O(natoms) in memory.
126 * TODO: Find a solution for ensuring that the derived data is in sync
127 * with the primary data, possibly by converting to a class.
129 struct gmx_mtop_t //NOLINT(clang-analyzer-optin.performance.Padding)
137 char **name; /* Name of the topology */
138 gmx_ffparams_t ffparams;
139 std::vector<gmx_moltype_t> moltype;
140 std::vector<gmx_molblock_t> molblock;
141 gmx_bool bIntermolecularInteractions; /* Are there intermolecular
143 t_ilist *intermolecular_ilist; /* List of intermolecular interactions
144 * using system wide atom indices,
145 * either NULL or size F_NRE */
147 int maxres_renum; /* Parameter for residue numbering */
148 int maxresnr; /* The maximum residue number in moltype */
149 t_atomtypes atomtypes; /* Atomtype properties */
150 gmx_groups_t groups; /* Groups of atoms for different purposes */
151 t_symtab symtab; /* The symbol table */
152 bool haveMoleculeIndices; /* Tells whether we have valid molecule indices */
155 std::vector<MoleculeBlockIndices> moleculeBlockIndices; /* Indices for each molblock entry for fast lookup of atom properties */
158 /* The mdrun node-local topology struct, completely written out */
159 typedef struct gmx_localtop_t
161 t_idef idef; /* The interaction function definition */
162 t_atomtypes atomtypes; /* Atomtype properties */
163 t_block cgs; /* The charge groups */
164 t_blocka excls; /* The exclusions */
167 /* The old topology struct, completely written out, used in analysis tools */
168 typedef struct t_topology
170 char **name; /* Name of the topology */
171 t_idef idef; /* The interaction function definition */
172 t_atoms atoms; /* The atoms */
173 t_atomtypes atomtypes; /* Atomtype properties */
174 t_block cgs; /* The charge groups */
175 t_block mols; /* The molecules */
176 gmx_bool bIntermolecularInteractions; /* Inter.mol. int. ? */
177 t_blocka excls; /* The exclusions */
178 t_symtab symtab; /* The symbol table */
181 void init_mtop(gmx_mtop_t *mtop);
182 void init_top(t_topology *top);
183 void done_gmx_groups_t(gmx_groups_t *g);
184 void done_top(t_topology *top);
185 // Frees both t_topology and gmx_mtop_t when the former has been created from
187 void done_top_mtop(t_topology *top, gmx_mtop_t *mtop);
189 bool gmx_mtop_has_masses(const gmx_mtop_t *mtop);
190 bool gmx_mtop_has_charges(const gmx_mtop_t *mtop);
191 bool gmx_mtop_has_perturbed_charges(const gmx_mtop_t &mtop);
192 bool gmx_mtop_has_atomtypes(const gmx_mtop_t *mtop);
193 bool gmx_mtop_has_pdbinfo(const gmx_mtop_t *mtop);
195 void pr_mtop(FILE *fp, int indent, const char *title, const gmx_mtop_t *mtop,
196 gmx_bool bShowNumbers, gmx_bool bShowParameters);
197 void pr_top(FILE *fp, int indent, const char *title, const t_topology *top,
198 gmx_bool bShowNumbers, gmx_bool bShowParameters);
200 void cmp_top(FILE *fp, const t_topology *t1, const t_topology *t2, real ftol, real abstol);
201 void cmp_groups(FILE *fp, const gmx_groups_t *g0, const gmx_groups_t *g1,
202 int natoms0, int natoms1);