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51 #include <sys/types.h>
53 #include <types/simple.h>
54 #include <types/enums.h>
55 #include <types/block.h>
56 #include <types/symtab.h>
57 #include <types/idef.h>
58 #include <types/atoms.h>
59 #include <types/trx.h>
60 #include <types/topology.h>
61 #include <types/energy.h>
62 #include <types/inputrec.h>
63 #include <types/nsborder.h>
64 #include <types/ishift.h>
65 #include <types/graph.h>
66 #include <types/nrnb.h>
67 #include <types/nblist.h>
68 #include <types/nsgrid.h>
69 #include <types/commrec.h>
70 #include <types/forcerec.h>
71 #include <types/fcdata.h>
72 #include <types/mdatom.h>
73 #include <types/ifunc.h>
74 #include <types/filenm.h>
75 #include <types/group.h>
76 #include <types/parm.h>
77 #include <types/state.h>
78 #include <types/matrix.h>
79 #include <types/edsams.h>
81 /* Functions to initiate and delete structures *
82 * These functions are defined in gmxlib/typedefs.c
84 extern void init_block(t_block
*block
);
85 extern void init_atom (t_atoms
*at
);
86 extern void init_top (t_topology
*top
);
87 extern void init_inputrec(t_inputrec
*ir
);
88 extern void init_gtc_state(t_state
*state
,int ngtc
);
89 extern void init_state(t_state
*state
,int natoms
,int ngtc
);
90 extern void done_block(t_block
*block
);
91 extern void done_atom (t_atoms
*at
);
92 extern void done_top(t_topology
*top
);
93 extern void done_inputrec(t_inputrec
*ir
);
94 extern void done_state(t_state
*state
);
96 extern void stupid_fill(t_block
*grp
, int natom
,bool bOneIndexGroup
);
97 /* Fill a block structure with numbers identical to the index
98 * (0, 1, 2, .. natom-1)
99 * If bOneIndexGroup, then all atoms are lumped in one index group,
100 * otherwise there is one atom per index entry
103 extern void init_t_atoms(t_atoms
*atoms
, int natoms
, bool bPdbinfo
);
104 /* allocate memory for the arrays, set nr to natoms and nres to 0
105 * set pdbinfo to NULL or allocate memory for it */
107 extern void free_t_atoms(t_atoms
*atoms
);
108 /* free all the arrays and set the nr and nres to 0 */
115 #endif /* _typedefs_h */