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38 #ifndef GMX_FILEIO_ENXIO_H
39 #define GMX_FILEIO_ENXIO_H
41 #include "gromacs/fileio/xdr_datatype.h"
42 #include "gromacs/utility/basedefinitions.h"
43 #include "gromacs/utility/real.h"
45 struct SimulationGroups;
52 /**************************************************************
53 * These are the base datatypes + functions for reading and
54 * writing energy files (.edr). They are either called directly
55 * (as in the processing tools), or indirectly through mdebin.c
58 * The routines in the corresponding c-file enxio.c
59 * are based on the lower level routines in gmxfio.c.
60 * The file pointer returned from open_enx
61 * can also be used with the routines in gmxfio.h
63 **************************************************************/
72 * Index for the IDs of additional blocks in the energy file.
73 * Blocks can be added without sacrificing backward and forward
74 * compatibility of the energy files.
76 * For backward compatibility, the order of these should not be changed.
80 enxOR, /* Time and ensemble averaged data for orientation restraints */
81 enxORI, /* Instantaneous data for orientation restraints */
82 enxORT, /* Order tensor(s) for orientation restraints */
83 enxDISRE, /* Distance restraint blocks */
85 enxDHCOLL, /* Data about the free energy blocks in this frame. */
86 enxDHHIST, /* BAR histogram */
87 enxDH, /* BAR raw delta H data */
89 enxAWH, /* AWH data */
91 enxNR /* Total number of extra blocks in the current code,
92 * note that the enxio code can read files written by
93 * future code which contain more blocks.
97 /* names for the above enum */
98 // NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
99 extern const char* enx_block_id_name[];
102 /* the subblocks that are contained in energy file blocks. Each of these
103 has a number of values of a single data type in a .edr file. */
106 int nr; /* number of items in subblock */
107 XdrDataType type; /* the block type */
109 /* the values: pointers for each type */
117 /* the allocated sizes, defined separately.
118 (nonzero sizes can be free()d later): */
127 /* the energy file blocks. Each block contains a number of sub-blocks
128 of a single type that contain the actual data. */
131 int id; /* block id, from the enx enums above */
132 int nsub; /* number of subblocks */
133 t_enxsubblock* sub; /* the subblocks */
134 int nsub_alloc; /* number of allocated subblocks */
138 typedef struct ener_file* ener_file_t;
141 * An energy file is read like this:
146 * fp = open_enx(...);
149 * while (do_enx(fp,fr)) {
155 /* New energy reading and writing interface */
158 /* initialize a pre-allocated frame */
159 void init_enxframe(t_enxframe* ef);
160 /* delete a frame's memory (except the ef itself) */
161 void free_enxframe(t_enxframe* ef);
164 ener_file_t open_enx(const char* fn, const char* mode);
166 struct t_fileio* enx_file_pointer(const ener_file* ef);
168 /* Free the contents of ef */
169 void close_enx(ener_file_t ef);
171 /* Free the contents of ef, and ef itself */
172 void done_ener_file(ener_file_t ef);
174 void do_enxnms(ener_file_t ef, int* nre, gmx_enxnm_t** enms);
176 void free_enxnms(int n, gmx_enxnm_t* nms);
177 /* Frees nms and all strings in it */
179 gmx_bool do_enx(ener_file_t ef, t_enxframe* fr);
180 /* Reads enx_frames, memory in fr is (re)allocated if necessary */
182 void get_enx_state(const char* fn, real t, const SimulationGroups& groups, t_inputrec* ir, t_state* state);
184 * Reads state variables from enx file fn at time t.
185 * atoms and ir are required for determining which things must be read.
186 * Currently pcoupl and tcoupl state are read from enx.
192 /* allocate n blocks to a frame (if neccesary). Don't touch existing blocks */
193 void add_blocks_enxframe(t_enxframe* ef, int n);
195 /* find a block by id number; if prev!=NULL, it searches from
196 that block's next block.
197 Returns NULL if no block is found with the given id. */
198 t_enxblock* find_block_id_enxframe(t_enxframe* ef, int id, t_enxblock* prev);
201 /* allocate n subblocks to a block (if neccesary). Don't touch existing
203 void add_subblocks_enxblock(t_enxblock* eb, int n);
205 void comp_enx(const char* fn1, const char* fn2, real ftol, real abstol, const char* lastener);
206 /* Compare two binary energy files */