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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"
51 egcTC, egcENER, egcACC, egcFREEZE,
52 egcUser1, egcUser2, egcVCM, egcCompressedX,
56 /* Names corresponding to groups */
57 extern const char *gtypes[egcNR+1];
59 /*! \brief Molecules type data: atoms, interactions and exclusions */
62 /*! \brief Constructor */
65 /*! \brief Destructor */
68 /*! \brief Deleted copy assignment operator to avoid (not) freeing pointers */
69 gmx_moltype_t &operator=(const gmx_moltype_t &) = delete;
71 /*! \brief Default copy constructor */
72 gmx_moltype_t(const gmx_moltype_t &) = default;
74 char **name; /**< Name of the molecule type */
75 t_atoms atoms; /**< The atoms in this molecule */
76 t_ilist ilist[F_NRE]; /**< Interaction list with local indices */
77 t_block cgs; /**< The charge groups */
78 t_blocka excls; /**< The exclusions */
81 /*! \brief Block of molecules of the same type, used in gmx_mtop_t */
84 int type = -1; /**< The molecule type index in mtop.moltype */
85 int nmol = 0; /**< The number of molecules in this block */
86 std::vector<gmx::RVec> posres_xA; /**< Position restraint coordinates for top A */
87 std::vector<gmx::RVec> posres_xB; /**< Position restraint coordinates for top B */
89 /* Convenience information, derived from other gmx_mtop_t contents */
90 int natoms_mol = 0; /**< The number of atoms in one molecule */
93 /*! \brief Indices for a gmx_molblock_t, derived from other gmx_mtop_t contents */
94 struct MoleculeBlockIndices
96 int globalAtomStart; /**< Global atom index of the first atom in the block */
97 int globalAtomEnd; /**< Global atom index + 1 of the last atom in the block */
98 int globalResidueStart; /**< Global residue index of the first residue in the block */
99 int residueNumberStart; /**< Residue numbers start from this value if the number of residues per molecule is <= maxres_renum */
100 int moleculeIndexStart; /**< Global molecule indexing starts from this value */
103 typedef struct gmx_groups_t
105 t_grps grps[egcNR]; /* Groups of things */
106 int ngrpname; /* Number of groupnames */
107 char ***grpname; /* Names of the groups */
109 unsigned char *grpnr[egcNR]; /* Group numbers or NULL */
112 /* This macro gives the group number of group type egc for atom i.
113 * This macro is useful, since the grpnr pointers are NULL
114 * for group types that have all entries 0.
116 #define ggrpnr(groups, egc, i) ((groups)->grpnr[egc] ? (groups)->grpnr[egc][i] : 0)
118 /* The global, complete system topology struct, based on molecule types.
119 * This structure should contain no data that is O(natoms) in memory.
121 * TODO: Find a solution for ensuring that the derived data is in sync
122 * with the primary data, possibly by converting to a class.
132 char **name; /* Name of the topology */
133 gmx_ffparams_t ffparams;
134 std::vector<gmx_moltype_t> moltype;
135 std::vector<gmx_molblock_t> molblock;
136 gmx_bool bIntermolecularInteractions; /* Are there intermolecular
138 t_ilist *intermolecular_ilist; /* List of intermolecular interactions
139 * using system wide atom indices,
140 * either NULL or size F_NRE */
142 int maxres_renum; /* Parameter for residue numbering */
143 int maxresnr; /* The maximum residue number in moltype */
144 t_atomtypes atomtypes; /* Atomtype properties */
145 gmx_groups_t groups; /* Groups of atoms for different purposes */
146 t_symtab symtab; /* The symbol table */
147 bool haveMoleculeIndices; /* Tells whether we have valid molecule indices */
150 std::vector<MoleculeBlockIndices> moleculeBlockIndices; /* Indices for each molblock entry for fast lookup of atom properties */
153 /* The mdrun node-local topology struct, completely written out */
154 typedef struct gmx_localtop_t
156 t_idef idef; /* The interaction function definition */
157 t_atomtypes atomtypes; /* Atomtype properties */
158 t_block cgs; /* The charge groups */
159 t_blocka excls; /* The exclusions */
162 /* The old topology struct, completely written out, used in analysis tools */
163 typedef struct t_topology
165 char **name; /* Name of the topology */
166 t_idef idef; /* The interaction function definition */
167 t_atoms atoms; /* The atoms */
168 t_atomtypes atomtypes; /* Atomtype properties */
169 t_block cgs; /* The charge groups */
170 t_block mols; /* The molecules */
171 gmx_bool bIntermolecularInteractions; /* Inter.mol. int. ? */
172 t_blocka excls; /* The exclusions */
173 t_symtab symtab; /* The symbol table */
176 void init_mtop(gmx_mtop_t *mtop);
177 void init_top(t_topology *top);
178 void done_gmx_groups_t(gmx_groups_t *g);
179 void done_top(t_topology *top);
180 // Frees both t_topology and gmx_mtop_t when the former has been created from
182 void done_top_mtop(t_topology *top, gmx_mtop_t *mtop);
184 bool gmx_mtop_has_masses(const gmx_mtop_t *mtop);
185 bool gmx_mtop_has_charges(const gmx_mtop_t *mtop);
186 bool gmx_mtop_has_atomtypes(const gmx_mtop_t *mtop);
187 bool gmx_mtop_has_pdbinfo(const gmx_mtop_t *mtop);
189 void pr_mtop(FILE *fp, int indent, const char *title, const gmx_mtop_t *mtop,
190 gmx_bool bShowNumbers, gmx_bool bShowParameters);
191 void pr_top(FILE *fp, int indent, const char *title, const t_topology *top,
192 gmx_bool bShowNumbers, gmx_bool bShowParameters);
194 void cmp_top(FILE *fp, const t_topology *t1, const t_topology *t2, real ftol, real abstol);
195 void cmp_groups(FILE *fp, const gmx_groups_t *g0, const gmx_groups_t *g1,
196 int natoms0, int natoms1);