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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;
64 eshNONE, eshHBONDS, eshALLBONDS, eshHANGLES, eshALLANGLES, eshNR
68 ecouplamVDWQ, ecouplamVDW, ecouplamQ, ecouplamNONE, ecouplamNR
83 char *wall_atomtype[2];
90 /*! \brief Initialise object to hold strings parsed from an .mdp file */
91 void init_inputrec_strings();
93 /*! \brief Clean up object that holds strings parsed from an .mdp file */
94 void done_inputrec_strings();
96 void check_ir(const char *mdparin, const gmx::MdModulesNotifier &mdModulesNotifier,
97 t_inputrec *ir, t_gromppopts *opts, warninp_t wi);
98 /* Validate inputrec data.
99 * Fatal errors will be added to nerror.
101 int search_string(const char *s, int ng, char *gn[]);
102 /* Returns the index of string s in the index groups */
104 void double_check(t_inputrec *ir, matrix box,
105 bool bHasNormalConstraints,
106 bool bHasAnyConstraints,
110 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
112 /* Do even more checks */
114 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
117 /* Even more checks, charge group radii vs. cut-off's only. */
119 void get_ir(const char *mdparin, const char *mdparout,
120 gmx::MDModules *mdModules, t_inputrec *ir, t_gromppopts *opts,
121 WriteMdpHeader writeMdpHeader, warninp_t wi);
122 /* Read the input file, and retrieve data for inputrec.
123 * More data are read, but the are only evaluated when the next
124 * function is called. Also prints the input file back to mdparout.
127 void do_index(const char * mdparin,
131 const gmx::MdModulesNotifier ¬ifier,
134 /* Read the index file and assign grp numbers to atoms.
137 /* Routines In readpull.c */
139 char **read_pullparams(std::vector<t_inpfile> *inp,
142 /* Reads the pull parameters, returns a list of the pull group names */
144 void make_pull_groups(pull_params_t *pull,
146 const t_blocka *grps, char **gnames);
147 /* Process the pull group parameters after reading the index groups */
149 void make_pull_coords(pull_params_t *pull);
150 /* Process the pull coordinates after reading the pull groups */
152 pull_t *set_pull_init(t_inputrec *ir, const gmx_mtop_t *mtop,
153 rvec *x, matrix box, real lambda,
155 /* Prints the initial pull group distances in x.
156 * If requested, adds the current distance to the initial reference location.
157 * Returns the pull_t pull work struct. This should be passed to finish_pull()
158 * after all modules have registered their external potentials, if present.
161 char **read_rotparams(std::vector<t_inpfile> *inp, t_rot *rot, warninp_t wi);
162 /* Reads enforced rotation parameters, returns a list of the rot group names */
164 void make_rotation_groups(t_rot *rot, char **rotgnames,
165 t_blocka *grps, char **gnames);
166 /* Process the rotation parameters after reading the index groups */
168 void set_reference_positions(t_rot *rot, rvec *x, matrix box,
169 const char *fn, bool bSet, warninp_t wi);