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39 #ifndef GMX_GMXPREPROCESS_READIR_H
40 #define GMX_GMXPREPROCESS_READIR_H
44 #include "gromacs/fileio/readinp.h"
45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/mdtypes/multipletimestepping.h"
47 #include "gromacs/utility/arrayref.h"
48 #include "gromacs/utility/real.h"
53 struct MDModulesNotifiers;
57 struct gmx_output_env_t;
68 typedef warninp* warninp_t;
93 char* include = nullptr;
94 char* define = nullptr;
96 bool bGenPairs = false;
99 gmx::GromppMtsOpts mtsOpts;
102 char* wall_atomtype[2] = { nullptr, nullptr };
103 char* couple_moltype = nullptr;
106 bool bCoupleIntra = false;
109 /*! \brief Initialise object to hold strings parsed from an .mdp file */
110 void init_inputrec_strings();
112 /*! \brief Clean up object that holds strings parsed from an .mdp file */
113 void done_inputrec_strings();
115 /*! \brief Performs all validation on \p ir that can be done without index groups and topology
117 * Any errors, warnings or notes are added to \p wi
119 void check_ir(const char* mdparin,
120 const gmx::MDModulesNotifiers& mdModulesNotifiers,
125 //! Returns the index of string \p s in \p gn or exit with a verbose fatal error when not found
126 int search_string(const char* s, int ng, char* const gn[]);
128 void double_check(t_inputrec* ir, matrix box, bool bHasNormalConstraints, bool bHasAnyConstraints, warninp_t wi);
131 void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_t wi);
132 /* Do even more checks */
134 void get_ir(const char* mdparin,
135 const char* mdparout,
136 gmx::MDModules* mdModules,
139 WriteMdpHeader writeMdpHeader,
141 /* Read the input file, and retrieve data for inputrec.
142 * More data are read, but the are only evaluated when the next
143 * function is called. Also prints the input file back to mdparout.
146 void do_index(const char* mdparin,
150 const gmx::MDModulesNotifiers& mdModulesNotifiers,
153 /* Read the index file and assign grp numbers to atoms.
156 /* Routines In readpull.c */
158 std::vector<std::string> read_pullparams(std::vector<t_inpfile>* inp, pull_params_t* pull, warninp_t wi);
159 /* Reads the pull parameters, returns a list of the pull group names */
160 void process_pull_groups(gmx::ArrayRef<t_pull_group> pullGroups,
161 gmx::ArrayRef<const std::string> pullGroupNames,
162 const t_blocka* grps,
164 /* Process the pull group parameters after reading the index groups */
166 void checkPullCoords(gmx::ArrayRef<const t_pull_group> pullGroups,
167 gmx::ArrayRef<const t_pull_coord> pullCoords);
168 /* Process the pull coordinates after reading the pull groups */
170 pull_t* set_pull_init(t_inputrec* ir,
171 const gmx_mtop_t& mtop,
172 gmx::ArrayRef<const gmx::RVec> x,
176 /* Prints the initial pull group distances in x.
177 * If requested, adds the current distance to the initial reference location.
178 * Returns the pull_t pull work struct. This should be passed to finish_pull()
179 * after all modules have registered their external potentials, if present.
182 std::vector<std::string> read_rotparams(std::vector<t_inpfile>* inp, t_rot* rot, warninp_t wi);
183 /* Reads enforced rotation parameters, returns a list of the rot group names */
185 void make_rotation_groups(t_rot* rot,
186 gmx::ArrayRef<const std::string> rotateGroupNames,
189 /* Process the rotation parameters after reading the index groups */
191 void set_reference_positions(t_rot* rot, rvec* x, matrix box, const char* fn, bool bSet, warninp_t wi);