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37 #ifndef GMX_FILEIO_ENXIO_H
38 #define GMX_FILEIO_ENXIO_H
40 #include "gromacs/fileio/xdr_datatype.h"
41 #include "gromacs/utility/basedefinitions.h"
42 #include "gromacs/utility/real.h"
51 /**************************************************************
52 * These are the base datatypes + functions for reading and
53 * writing energy files (.edr). They are either called directly
54 * (as in the processing tools), or indirectly through mdebin.c
57 * The routines in the corresponding c-file enxio.c
58 * are based on the lower level routines in gmxfio.c.
59 * The file pointer returned from open_enx
60 * can also be used with the routines in gmxfio.h
62 **************************************************************/
70 * Index for the IDs of additional blocks in the energy file.
71 * Blocks can be added without sacrificing backward and forward
72 * compatibility of the energy files.
74 * For backward compatibility, the order of these should not be changed.
77 enxOR, /* Time and ensemble averaged data for orientation restraints */
78 enxORI, /* Instantaneous data for orientation restraints */
79 enxORT, /* Order tensor(s) for orientation restraints */
80 enxDISRE, /* Distance restraint blocks */
82 enxDHCOLL, /* Data about the free energy blocks in this frame. */
83 enxDHHIST, /* BAR histogram */
84 enxDH, /* BAR raw delta H data */
86 enxAWH, /* AWH data */
88 enxNR /* Total number of extra blocks in the current code,
89 * note that the enxio code can read files written by
90 * future code which contain more blocks.
94 /* names for the above enum */
95 extern const char *enx_block_id_name[];
98 /* the subblocks that are contained in energy file blocks. Each of these
99 has a number of values of a single data type in a .edr file. */
102 int nr; /* number of items in subblock */
103 xdr_datatype type; /* the block type */
105 /* the values: pointers for each type */
113 /* the allocated sizes, defined separately.
114 (nonzero sizes can be free()d later): */
123 /* the energy file blocks. Each block contains a number of sub-blocks
124 of a single type that contain the actual data. */
127 int id; /* block id, from the enx enums above */
128 int nsub; /* number of subblocks */
129 t_enxsubblock *sub; /* the subblocks */
130 int nsub_alloc; /* number of allocated subblocks */
134 typedef struct ener_file *ener_file_t;
137 * An energy file is read like this:
142 * fp = open_enx(...);
145 * while (do_enx(fp,fr)) {
151 /* New energy reading and writing interface */
154 /* initialize a pre-allocated frame */
155 void init_enxframe(t_enxframe *ef);
156 /* delete a frame's memory (except the ef itself) */
157 void free_enxframe(t_enxframe *ef);
160 ener_file_t open_enx(const char *fn, const char *mode);
162 struct t_fileio *enx_file_pointer(const ener_file* ef);
164 /* Free the contents of ef */
165 void close_enx(ener_file_t ef);
167 /* Free the contents of ef, and ef itself */
168 void done_ener_file(ener_file_t ef);
170 void do_enxnms(ener_file_t ef, int *nre, gmx_enxnm_t **enms);
172 void free_enxnms(int n, gmx_enxnm_t *nms);
173 /* Frees nms and all strings in it */
175 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr);
176 /* Reads enx_frames, memory in fr is (re)allocated if necessary */
178 void get_enx_state(const char *fn, real t,
179 const gmx_groups_t *groups, t_inputrec *ir,
182 * Reads state variables from enx file fn at time t.
183 * atoms and ir are required for determining which things must be read.
184 * Currently pcoupl and tcoupl state are read from enx.
190 /* allocate n blocks to a frame (if neccesary). Don't touch existing blocks */
191 void add_blocks_enxframe(t_enxframe *ef, int n);
193 /* find a block by id number; if prev!=NULL, it searches from
194 that block's next block.
195 Returns NULL if no block is found with the given id. */
196 t_enxblock *find_block_id_enxframe(t_enxframe *ef, int id, t_enxblock *prev);
199 /* allocate n subblocks to a block (if neccesary). Don't touch existing
201 void add_subblocks_enxblock(t_enxblock *eb, int n);
203 void comp_enx(const char *fn1, const char *fn2, real ftol, real abstol,
204 const char *lastener);
205 /* Compare two binary energy files */