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7 * GROningen MAchine for Chemical Simulations
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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
44 enum { eshNONE, eshHBONDS, eshALLBONDS, eshHANGLES, eshALLANGLES, eshNR };
46 static const char *constraints[eshNR+1] = {
47 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
50 enum { ecouplamVDWQ, ecouplamVDW, ecouplamQ, ecouplamNONE, ecouplamNR };
52 static const char *couple_lam[ecouplamNR+1] = {
53 "vdw-q", "vdw", "q", "none", NULL
69 char *wall_atomtype[2];
74 gmx_bool bCoupleIntra;
78 extern void init_ir(t_inputrec *ir, t_gromppopts *opts);
81 extern void check_ir(const char *mdparin,t_inputrec *ir, t_gromppopts *opts,
83 /* Validate inputrec data.
84 * Fatal errors will be added to nerror.
86 extern int search_string(char *s,int ng,char *gn[]);
87 /* Returns the index of string s in the index groups */
89 extern void double_check(t_inputrec *ir,matrix box,gmx_bool bConstr,
93 extern void triple_check(const char *mdparin,t_inputrec *ir,gmx_mtop_t *sys,
95 /* Do even more checks */
97 extern void check_chargegroup_radii(const gmx_mtop_t *mtop,const t_inputrec *ir,
100 /* Even more checks, charge group radii vs. cut-off's only. */
102 extern void get_ir(const char *mdparin,const char *mdparout,
103 t_inputrec *ir,t_gromppopts *opts,
105 /* Read the input file, and retrieve data for inputrec.
106 * More data are read, but the are only evaluated when the next
107 * function is called. Also prints the input file back to mdparout.
110 extern void do_index(const char* mdparin,
117 /* Read the index file and assign grp numbers to atoms.
118 * If v is not NULL, the velocities will be scaled to the correct number
119 * of degrees of freedom.
122 /* Routines In readpull.c */
124 extern char **read_pullparams(int *ninp_p,t_inpfile **inp,
125 t_pull *pull,gmx_bool *bStart,
127 /* Reads the pull parameters, returns a list of the pull group names */
129 extern void make_pull_groups(t_pull *pull,char **pgnames,
130 t_blocka *grps,char **gnames);
131 /* Process the pull parameters after reading the index groups */
133 extern void set_pull_init(t_inputrec *ir,gmx_mtop_t *mtop,rvec *x,matrix box,
134 const output_env_t oenv, gmx_bool bStart);
135 /* Prints the initial pull group distances in x.
136 * If bStart adds the distance to the initial reference location.
139 extern char **read_rotparams(int *ninp_p,t_inpfile **inp,t_rot *rot,warninp_t wi);
140 /* Reads enforced rotation parameters, returns a list of the rot group names */
142 extern void make_rotation_groups(t_rot *rot,char **rotgnames,
143 t_blocka *grps,char **gnames);
144 /* Process the rotation parameters after reading the index groups */
146 extern void set_reference_positions(t_rot *rot, gmx_mtop_t *mtop, rvec *x, matrix box,
147 const char *fn, gmx_bool bSet, warninp_t wi);
149 #endif /* _readir_h */