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41 #include "visibility.h"
47 enum { eshNONE, eshHBONDS, eshALLBONDS, eshHANGLES, eshALLANGLES, eshNR };
49 static const char *constraints[eshNR+1] = {
50 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
53 enum { ecouplamVDWQ, ecouplamVDW, ecouplamQ, ecouplamNONE, ecouplamNR };
55 static const char *couple_lam[ecouplamNR+1] = {
56 "vdw-q", "vdw", "q", "none", NULL
70 char *wall_atomtype[2];
75 gmx_bool bCoupleIntra;
79 GMX_LIBGMXPREPROCESS_EXPORT
80 extern void init_ir(t_inputrec *ir, t_gromppopts *opts);
83 GMX_LIBGMXPREPROCESS_EXPORT
84 extern void check_ir(const char *mdparin,t_inputrec *ir, t_gromppopts *opts,
86 /* Validate inputrec data.
87 * Fatal errors will be added to nerror.
89 GMX_LIBGMXPREPROCESS_EXPORT
90 extern int search_string(char *s,int ng,char *gn[]);
91 /* Returns the index of string s in the index groups */
93 GMX_LIBGMXPREPROCESS_EXPORT
94 extern void double_check(t_inputrec *ir,matrix box,gmx_bool bConstr,
98 GMX_LIBGMXPREPROCESS_EXPORT
99 extern void triple_check(const char *mdparin,t_inputrec *ir,gmx_mtop_t *sys,
101 /* Do even more checks */
103 GMX_LIBGMXPREPROCESS_EXPORT
104 extern void check_chargegroup_radii(const gmx_mtop_t *mtop,const t_inputrec *ir,
107 /* Even more checks, charge group radii vs. cut-off's only. */
109 GMX_LIBGMXPREPROCESS_EXPORT
110 extern void get_ir(const char *mdparin,const char *mdparout,
111 t_inputrec *ir,t_gromppopts *opts,
113 /* Read the input file, and retrieve data for inputrec.
114 * More data are read, but the are only evaluated when the next
115 * function is called. Also prints the input file back to mdparout.
118 GMX_LIBGMXPREPROCESS_EXPORT
119 extern void do_index(const char* mdparin,
126 /* Read the index file and assign grp numbers to atoms.
127 * If v is not NULL, the velocities will be scaled to the correct number
128 * of degrees of freedom.
131 /* Routines In readpull.c */
133 extern char **read_pullparams(int *ninp_p,t_inpfile **inp,
134 t_pull *pull,gmx_bool *bStart,
136 /* Reads the pull parameters, returns a list of the pull group names */
138 extern void make_pull_groups(t_pull *pull,char **pgnames,
139 t_blocka *grps,char **gnames);
140 /* Process the pull parameters after reading the index groups */
142 GMX_LIBGMXPREPROCESS_EXPORT
143 extern void set_pull_init(t_inputrec *ir,gmx_mtop_t *mtop,rvec *x,matrix box,
144 const output_env_t oenv, gmx_bool bStart);
145 /* Prints the initial pull group distances in x.
146 * If bStart adds the distance to the initial reference location.
149 extern int str_nelem(const char *str,int maxptr,char *ptr[]);
150 /* helper function from readir.c to convert strings */
152 extern void read_adressparams(int *ninp_p,t_inpfile **inp_p,t_adress *adress, warninp_t wi);
153 /* Reads in AdResS related parameters */
155 extern void do_adress_index(t_adress *adress, gmx_groups_t *groups,char **gnames,t_grpopts *opts,warninp_t wi);
156 /* Generate adress groups */
158 extern char **read_rotparams(int *ninp_p,t_inpfile **inp,t_rot *rot,warninp_t wi);
159 /* Reads enforced rotation parameters, returns a list of the rot group names */
161 extern void make_rotation_groups(t_rot *rot,char **rotgnames,
162 t_blocka *grps,char **gnames);
163 /* Process the rotation parameters after reading the index groups */
165 GMX_LIBGMXPREPROCESS_EXPORT
166 extern void set_reference_positions(t_rot *rot, gmx_mtop_t *mtop, rvec *x, matrix box,
167 const char *fn, gmx_bool bSet, warninp_t wi);
169 #endif /* _readir_h */