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49 egcTC, egcENER, egcACC, egcFREEZE,
50 egcUser1, egcUser2, egcVCM, egcXTC,
56 char **name; /* Name of the molecule type */
57 t_atoms atoms; /* The atoms */
59 t_block cgs; /* The charge groups */
60 t_blocka excls; /* The exclusions */
64 int type; /* The molcule type index in mtop.moltype */
65 int nmol; /* The number of molecules in this block */
66 int natoms_mol; /* The number of atoms in one molecule */
67 int nposres_xA; /* The number of posres coords for top A */
68 rvec *posres_xA; /* The posres coords for top A */
69 int nposres_xB; /* The number of posres coords for top B */
70 rvec *posres_xB; /* The posres coords for top B */
74 t_grps grps[egcNR]; /* Groups of things */
75 int ngrpname; /* Number of groupnames */
76 char ***grpname; /* Names of the groups */
78 unsigned char *grpnr[egcNR]; /* Group numbers or NULL */
81 /* This macro gives the group number of group type egc for atom i.
82 * This macro is useful, since the grpnr pointers are NULL
83 * for group types that have all entries 0.
85 #define ggrpnr(groups, egc, i) ((groups)->grpnr[egc] ? (groups)->grpnr[egc][i] : 0)
87 /* The global, complete system topology struct, based on molecule types.
88 This structure should contain no data that is O(natoms) in memory. */
90 char **name; /* Name of the topology */
91 gmx_ffparams_t ffparams;
93 gmx_moltype_t *moltype;
95 gmx_molblock_t *molblock;
97 int maxres_renum; /* Parameter for residue numbering */
98 int maxresnr; /* The maximum residue number in moltype */
99 t_atomtypes atomtypes; /* Atomtype properties */
100 t_block mols; /* The molecules */
102 t_symtab symtab; /* The symbol table */
105 /* The mdrun node-local topology struct, completely written out */
107 t_idef idef; /* The interaction function definition */
108 t_atomtypes atomtypes; /* Atomtype properties */
109 t_block cgs; /* The charge groups */
110 t_blocka excls; /* The exclusions */
113 /* The old topology struct, completely written out, used in analysis tools */
115 char **name; /* Name of the topology */
116 t_idef idef; /* The interaction function definition */
117 t_atoms atoms; /* The atoms */
118 t_atomtypes atomtypes; /* Atomtype properties */
119 t_block cgs; /* The charge groups */
120 t_block mols; /* The molecules */
121 t_blocka excls; /* The exclusions */
122 t_symtab symtab; /* The symbol table */