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38 #ifndef GMX_GMXPREPROCESS_READIR_H
39 #define GMX_GMXPREPROCESS_READIR_H
41 #include "gromacs/fileio/readinp.h"
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/real.h"
48 struct MdModulesNotifier;
52 struct gmx_output_env_t;
61 typedef warninp* warninp_t;
94 char* wall_atomtype[2];
101 /*! \brief Initialise object to hold strings parsed from an .mdp file */
102 void init_inputrec_strings();
104 /*! \brief Clean up object that holds strings parsed from an .mdp file */
105 void done_inputrec_strings();
107 void check_ir(const char* mdparin,
108 const gmx::MdModulesNotifier& mdModulesNotifier,
112 /* Validate inputrec data.
113 * Fatal errors will be added to nerror.
115 int search_string(const char* s, int ng, char* gn[]);
116 /* Returns the index of string s in the index groups */
118 void double_check(t_inputrec* ir, matrix box, bool bHasNormalConstraints, bool bHasAnyConstraints, warninp_t wi);
121 void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_t wi);
122 /* Do even more checks */
124 void get_ir(const char* mdparin,
125 const char* mdparout,
126 gmx::MDModules* mdModules,
129 WriteMdpHeader writeMdpHeader,
131 /* Read the input file, and retrieve data for inputrec.
132 * More data are read, but the are only evaluated when the next
133 * function is called. Also prints the input file back to mdparout.
136 void do_index(const char* mdparin,
140 const gmx::MdModulesNotifier& notifier,
143 /* Read the index file and assign grp numbers to atoms.
146 /* Routines In readpull.c */
148 char** read_pullparams(std::vector<t_inpfile>* inp, pull_params_t* pull, warninp_t wi);
149 /* Reads the pull parameters, returns a list of the pull group names */
151 void make_pull_groups(pull_params_t* pull, char** pgnames, const t_blocka* grps, char** gnames);
152 /* Process the pull group parameters after reading the index groups */
154 void make_pull_coords(pull_params_t* pull);
155 /* Process the pull coordinates after reading the pull groups */
157 pull_t* set_pull_init(t_inputrec* ir, const gmx_mtop_t* mtop, rvec* x, matrix box, real lambda, warninp_t wi);
158 /* Prints the initial pull group distances in x.
159 * If requested, adds the current distance to the initial reference location.
160 * Returns the pull_t pull work struct. This should be passed to finish_pull()
161 * after all modules have registered their external potentials, if present.
164 char** read_rotparams(std::vector<t_inpfile>* inp, t_rot* rot, warninp_t wi);
165 /* Reads enforced rotation parameters, returns a list of the rot group names */
167 void make_rotation_groups(t_rot* rot, char** rotgnames, t_blocka* grps, char** gnames);
168 /* Process the rotation parameters after reading the index groups */
170 void set_reference_positions(t_rot* rot, rvec* x, matrix box, const char* fn, bool bSet, warninp_t wi);