2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
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"
44 struct SimulationGroups;
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 **************************************************************/
71 * Index for the IDs of additional blocks in the energy file.
72 * Blocks can be added without sacrificing backward and forward
73 * compatibility of the energy files.
75 * For backward compatibility, the order of these should not be changed.
79 enxOR, /* Time and ensemble averaged data for orientation restraints */
80 enxORI, /* Instantaneous data for orientation restraints */
81 enxORT, /* Order tensor(s) for orientation restraints */
82 enxDISRE, /* Distance restraint blocks */
84 enxDHCOLL, /* Data about the free energy blocks in this frame. */
85 enxDHHIST, /* BAR histogram */
86 enxDH, /* BAR raw delta H data */
88 enxAWH, /* AWH data */
90 enxNR /* Total number of extra blocks in the current code,
91 * note that the enxio code can read files written by
92 * future code which contain more blocks.
96 /* names for the above enum */
97 extern const char* enx_block_id_name[];
100 /* the subblocks that are contained in energy file blocks. Each of these
101 has a number of values of a single data type in a .edr file. */
104 int nr; /* number of items in subblock */
105 xdr_datatype type; /* the block type */
107 /* the values: pointers for each type */
115 /* the allocated sizes, defined separately.
116 (nonzero sizes can be free()d later): */
125 /* the energy file blocks. Each block contains a number of sub-blocks
126 of a single type that contain the actual data. */
129 int id; /* block id, from the enx enums above */
130 int nsub; /* number of subblocks */
131 t_enxsubblock* sub; /* the subblocks */
132 int nsub_alloc; /* number of allocated subblocks */
136 typedef struct ener_file* ener_file_t;
139 * An energy file is read like this:
144 * fp = open_enx(...);
147 * while (do_enx(fp,fr)) {
153 /* New energy reading and writing interface */
156 /* initialize a pre-allocated frame */
157 void init_enxframe(t_enxframe* ef);
158 /* delete a frame's memory (except the ef itself) */
159 void free_enxframe(t_enxframe* ef);
162 ener_file_t open_enx(const char* fn, const char* mode);
164 struct t_fileio* enx_file_pointer(const ener_file* ef);
166 /* Free the contents of ef */
167 void close_enx(ener_file_t ef);
169 /* Free the contents of ef, and ef itself */
170 void done_ener_file(ener_file_t ef);
172 void do_enxnms(ener_file_t ef, int* nre, gmx_enxnm_t** enms);
174 void free_enxnms(int n, gmx_enxnm_t* nms);
175 /* Frees nms and all strings in it */
177 gmx_bool do_enx(ener_file_t ef, t_enxframe* fr);
178 /* Reads enx_frames, memory in fr is (re)allocated if necessary */
180 void get_enx_state(const char* fn, real t, const SimulationGroups& groups, t_inputrec* ir, t_state* state);
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, const char* lastener);
204 /* Compare two binary energy files */