include/typedefs.h

   1 /*
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   8  *          GROningen MAchine for Chemical Simulations
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  10  *                        VERSION 3.2.0
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  14  * check out http://www.gromacs.org for more information.
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  16  * This program is free software; you can redistribute it and/or
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  36
  37 #ifndef _typedefs_h
  38 #define _typedefs_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #ifdef CPLUSPLUS
  45 extern "C" {
  46 #endif
  47
  48 #define STRLEN 4096
  49 #define NOTSET -12345
  50
  51 #include <sys/types.h>
  52 #include <sysstuff.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>
  80
  81 /* Functions to initiate and delete structures *
  82  * These functions are defined in gmxlib/typedefs.c
  83  */
  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);
  95
  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
 101  */
 102
 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 */
 106
 107 extern void free_t_atoms(t_atoms *atoms);
 108 /* free all the arrays and set the nr and nres to 0 */
 109
 110 #ifdef CPLUSPLUS
 111 }
 112 #endif
 113
 114
 115 #endif  /* _typedefs_h */