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37 #ifndef GMX_FILEIO_TPXIO_H
38 #define GMX_FILEIO_TPXIO_H
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/basedefinitions.h"
44 #include "gromacs/utility/real.h"
55 * First part of the TPR file structure containing information about
56 * the general aspect of the system.
60 //! Non zero if input_rec is present.
62 //! Non zero if a box is present.
64 //! Non zero if a topology is present.
66 //! Non zero if coordinates are present.
68 //! Non zero if velocities are present.
70 //! Non zero if forces are present (no longer supported, but retained so old .tpr can be read)
72 //! The total number of atoms.
74 //! The number of temperature coupling groups.
76 //! Current value of lambda.
78 //! Current value of the alchemical state - not yet printed out.
80 /*a better decision will eventually (5.0 or later) need to be made
81 on how to treat the alchemical state of the system, which can now
82 vary through a simulation, and cannot be completely described
83 though a single lambda variable, or even a single state
84 index. Eventually, should probably be a vector. MRS*/
88 int fileGeneration = 0;
92 * These routines handle reading and writing of preprocessed
93 * topology files in any of the following formats:
94 * TPR : topology in XDR format, portable accross platforms
96 * Files are written in the precision with which the source are compiled,
97 * but double and single precision can be read by either.
101 * Read the header from a tpx file and then close it again.
103 * By setting \p canReadTopologyOnly to true, it is possible to read future
104 * versions too (we skip the changed inputrec), provided we havent
105 * changed the topology description. If it is possible to read
106 * the inputrec it will still be done even if canReadTopologyOnly is true.
108 * \param[in] fileName The name of the input file.
109 * \param[in] canReadTopologyOnly If reading the inputrec can be skipped or not.
110 * \returns An initialized and populated TPX File header object.
112 TpxFileHeader readTpxHeader(const char *fileName, bool canReadTopologyOnly);
114 void write_tpx_state(const char *fn,
115 const t_inputrec *ir, const t_state *state, const gmx_mtop_t *mtop);
116 /* Write a file, and close it again.
119 void read_tpx_state(const char *fn,
120 t_inputrec *ir, t_state *state,
124 * Read a file and close it again.
126 * Reads a topology input file and populates the fields if the passed
127 * variables are valid. It is possible to pass \p ir, \p natoms,
128 * \p x, \p v or \p mtop as nullptr to the function. In those cases,
129 * the variables will not be populated from the input file. Passing both
130 * \p x and \p v as nullptr is not supported. If both \p natoms and
131 * \p mtop are passed as valid objects to the function, the total atom
132 * number from \p mtop will be set in \p natoms. Otherwise \p natoms
133 * will not be changed. If \p box is valid, the box will be set from
134 * the information read in from the file.
136 * \param[in] fn Input file name.
137 * \param[out] ir Input parameters to be set, or nullptr.
138 * \param[out] box Box matrix.
139 * \param[out] natoms Total atom numbers to be set, or nullptr.
140 * \param[out] x Positions to be filled from file, or nullptr.
141 * \param[out] v Velocities to be filled from file, or nullptr.
142 * \param[out] mtop Topology to be populated, or nullptr.
143 * \returns ir->ePBC if it was read from the file.
145 int read_tpx(const char *fn,
146 t_inputrec *ir, matrix box, int *natoms,
147 rvec *x, rvec *v, gmx_mtop_t *mtop);
149 int read_tpx_top(const char *fn,
150 t_inputrec *ir, matrix box, int *natoms,
151 rvec *x, rvec *v, t_topology *top);
152 /* As read_tpx, but for the old t_topology struct */
154 gmx_bool fn2bTPX(const char *file);
155 /* return if *file is one of the TPX file types */
157 void pr_tpxheader(FILE *fp, int indent, const char *title, const TpxFileHeader *sh);