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39 #ifndef GMX_FILEIO_TRXIO_H
40 #define GMX_FILEIO_TRXIO_H
42 #include "gromacs/fileio/pdbio.h"
45 struct gmx_output_env_t;
56 /* a dedicated status type contains fp, etc. */
57 typedef struct t_trxstatus t_trxstatus;
59 /* I/O function types */
61 /************************************************
62 * Trajectory functions
63 ************************************************/
65 int prec2ndec(real prec);
66 /* Convert precision in 1/(nm) to number of decimal places */
68 /*! \brief Convert number of decimal places to trajectory precision in
70 real ndec2prec(int ndec);
72 void clear_trxframe(struct t_trxframe* fr, gmx_bool bFirst);
73 /* Set all content gmx_booleans to FALSE.
74 * When bFirst = TRUE, set natoms=-1, all pointers to NULL
75 * and all data to zero.
78 void setTrxFramePbcType(struct t_trxframe* fr, PbcType pbcType);
79 /* Set the type of periodic boundary conditions, pbcType=PbcType::Unset is not set */
81 int nframes_read(t_trxstatus* status);
82 /* Returns the number of frames read from the trajectory */
84 int write_trxframe_indexed(t_trxstatus* status, const t_trxframe* fr, int nind, const int* ind, gmx_conect gc);
85 /* Write an indexed frame to a TRX file, see write_trxframe. gc may be NULL */
87 int write_trxframe(t_trxstatus* status, struct t_trxframe* fr, gmx_conect gc);
88 /* Write a frame to a TRX file.
89 * Only entries for which the gmx_boolean is TRUE will be written,
90 * except for step, time, lambda and/or box, which may not be
91 * omitted for certain trajectory formats.
92 * The precision for .xtc and .gro is fr->prec, when fr->bPrec=FALSE,
93 * the precision is set to 1000.
94 * gc is important for pdb file writing only and may be NULL.
97 int write_trx(t_trxstatus* status,
100 const t_atoms* atoms,
107 /* Write an indexed frame to a TRX file.
109 * atoms can be NULL for file types which don't need atom names.
113 * Set up TNG writing to \p out.
115 * Sets up \p out for writing TNG. If \p in != NULL and contains a TNG trajectory
116 * some data, e.g. molecule system, will be copied over from \p in to the return value.
117 * If \p in == NULL a file name (infile) of a TNG file can be provided instead
118 * and used for copying data to the return value.
119 * If there is no TNG input \p natoms is used to create "implicit atoms" (no atom
120 * or molecular data present). If \p natoms == -1 the number of atoms are
121 * not known (or there is already a TNG molecule system to copy, in which case
122 * natoms is not required anyhow). If an group of indexed atoms are written
123 * \p natoms must be the length of \p index. \p index_group_name is the name of the
126 * \param[in] filename Name of new TNG file.
127 * \param[in] filemode How to open the output file.
128 * \param[in] in Input file pointer or null.
129 * \param[in] infile Input file name or null.
130 * \param[in] natoms Number of atoms to write.
131 * \param[in] mtop Pointer to system topology or null.
132 * \param[in] index Array of atom indices.
133 * \param[in] index_group_name Name of the group of atom indices.
134 * \returns Pointer to output TNG file.
136 t_trxstatus* trjtools_gmx_prepare_tng_writing(const char* filename,
141 const gmx_mtop_t* mtop,
142 gmx::ArrayRef<const int> index,
143 const char* index_group_name);
145 /*! \brief Write a trxframe to the TNG file in status.
147 * This function is needed because both t_trxstatus and
148 * gmx_tng_trajectory_t are encapsulated, so client trajectory-writing
149 * code with a t_trxstatus can't just call the TNG writing
151 void write_tng_frame(t_trxstatus* status, struct t_trxframe* fr);
153 void close_trx(t_trxstatus* status);
154 /* Close trajectory file as opened with read_first_x, read_first_frame
156 * Also frees memory in the structure.
159 /*! \brief Deallocates an t_trxframe and its contents
161 * Old code using read_first_x() does not clean up all its memory when
162 * using close_trx(), but new code using read_first_frame() needs
163 * close_trx() to keep its current form. When using read_first_x(),
164 * this function should be called before close_trx() in order to clean
165 * up the t_trxframe inside the t_trxstatus before close_trx() can clean
168 * As read_first_x() is deprecated, this function should not be called
169 * in new code. Use read_first_frame() and close_trx() instead. */
170 void done_trx_xframe(t_trxstatus* status);
172 t_trxstatus* open_trx(const char* outfile, const char* filemode);
173 /* Open a TRX file and return an allocated status pointer */
175 struct t_fileio* trx_get_fileio(t_trxstatus* status);
176 /* get a fileio from a trxstatus */
178 float trx_get_time_of_final_frame(t_trxstatus* status);
179 /* get time of final frame. Only supported for TNG and XTC */
181 gmx_bool bRmod_fd(double a, double b, double c, gmx_bool bDouble);
182 /* Returns TRUE when (a - b) MOD c = 0, using a margin which is slightly
183 * larger than the float/double precision.
187 # define bRmod(a, b, c) bRmod_fd(a, b, c, TRUE)
189 # define bRmod(a, b, c) bRmod_fd(a, b, c, FALSE)
192 int check_times2(real t, real t0, gmx_bool bDouble);
193 /* This routine checkes if the read-in time is correct or not;
194 * returns -1 if t<tbegin or t MOD dt = t0,
195 * 0 if tbegin <= t <=tend+margin,
197 * where margin is 0.1*min(t-tp,tp-tpp), if this positive, 0 otherwise.
198 * tp and tpp should be the time of the previous frame and the one before.
199 * The mod is done with single or double precision accuracy depending
200 * on the value of bDouble.
203 int check_times(real t);
204 /* This routine checkes if the read-in time is correct or not;
205 * returns -1 if t<tbegin,
206 * 0 if tbegin <= t <=tend,
211 /* For trxframe.flags, used in trxframe read routines.
212 * When a READ flag is set, the field will be read when present,
213 * but a frame might be returned which does not contain the field.
214 * When a NEED flag is set, frames not containing the field will be skipped.
216 #define TRX_READ_X (1u << 0u)
217 #define TRX_NEED_X (1u << 1u)
218 #define TRX_READ_V (1u << 2u)
219 #define TRX_NEED_V (1u << 3u)
220 #define TRX_READ_F (1u << 4u)
221 #define TRX_NEED_F (1u << 5u)
222 /* Useful for reading natoms from a trajectory without skipping */
223 #define TRX_DONT_SKIP (1u << 6u)
225 /* For trxframe.not_ok */
226 #define HEADER_NOT_OK (1u << 0u)
227 #define DATA_NOT_OK (1u << 1u)
228 #define FRAME_NOT_OK (HEADER_NOT_OK | DATA_NOT_OK)
230 bool read_first_frame(const gmx_output_env_t* oenv,
231 t_trxstatus** status,
233 struct t_trxframe* fr,
235 /* Read the first frame which is in accordance with flags, which are
236 * defined further up in this file.
237 * Memory will be allocated for flagged entries.
238 * The flags are copied to fr for subsequent calls to read_next_frame.
239 * Returns true when succeeded, false otherwise.
242 bool read_next_frame(const gmx_output_env_t* oenv, t_trxstatus* status, struct t_trxframe* fr);
243 /* Reads the next frame which is in accordance with fr->flags.
244 * Returns true when succeeded, false otherwise.
247 int read_first_x(const gmx_output_env_t* oenv, t_trxstatus** status, const char* fn, real* t, rvec** x, matrix box);
248 /* These routines read first coordinates and box, and allocates
249 * memory for the coordinates, for a trajectory file.
250 * The routine returns the number of atoms, or 0 when something is wrong.
251 * The integer in status should be passed to calls of read_next_x
253 * DEPRECATED: Use read_first_frame and read_next_frame instead
256 gmx_bool read_next_x(const gmx_output_env_t* oenv, t_trxstatus* status, real* t, rvec x[], matrix box);
257 /* Read coordinates and box from a trajectory file. Return TRUE when all well,
258 * or FALSE when end of file (or last frame requested by user).
259 * status is the integer set in read_first_x.
261 * DEPRECATED: Use read_first_frame and read_next_frame instead
264 void rewind_trj(t_trxstatus* status);
265 /* Rewind trajectory file as opened with read_first_x */
267 struct t_topology* read_top(const char* fn, PbcType* pbcType);
268 /* Extract a topology data structure from a topology file.
269 * If pbcType!=NULL *pbcType gives the pbc type.