{
class MDModules;
struct MdModulesNotifier;
-}
+} // namespace gmx
struct gmx_mtop_t;
struct gmx_output_env_t;
struct t_inputrec;
struct t_rot;
struct warninp;
-typedef warninp *warninp_t;
+typedef warninp* warninp_t;
-enum {
- eshNONE, eshHBONDS, eshALLBONDS, eshHANGLES, eshALLANGLES, eshNR
+enum
+{
+ eshNONE,
+ eshHBONDS,
+ eshALLBONDS,
+ eshHANGLES,
+ eshALLANGLES,
+ eshNR
};
-enum {
- ecouplamVDWQ, ecouplamVDW, ecouplamQ, ecouplamNONE, ecouplamNR
+enum
+{
+ ecouplamVDWQ,
+ ecouplamVDW,
+ ecouplamQ,
+ ecouplamNONE,
+ ecouplamNR
};
struct t_gromppopts
{
- int warnings;
- int nshake;
- char *include;
- char *define;
- bool bGenVel;
- bool bGenPairs;
- real tempi;
- int seed;
- bool bOrire;
- bool bMorse;
- char *wall_atomtype[2];
- char *couple_moltype;
- int couple_lam0;
- int couple_lam1;
- bool bCoupleIntra;
+ int warnings;
+ int nshake;
+ char* include;
+ char* define;
+ bool bGenVel;
+ bool bGenPairs;
+ real tempi;
+ int seed;
+ bool bOrire;
+ bool bMorse;
+ char* wall_atomtype[2];
+ char* couple_moltype;
+ int couple_lam0;
+ int couple_lam1;
+ bool bCoupleIntra;
};
/*! \brief Initialise object to hold strings parsed from an .mdp file */
/*! \brief Clean up object that holds strings parsed from an .mdp file */
void done_inputrec_strings();
-void check_ir(const char *mdparin, const gmx::MdModulesNotifier &mdModulesNotifier,
- t_inputrec *ir, t_gromppopts *opts, warninp_t wi);
+void check_ir(const char* mdparin,
+ const gmx::MdModulesNotifier& mdModulesNotifier,
+ t_inputrec* ir,
+ t_gromppopts* opts,
+ warninp_t wi);
/* Validate inputrec data.
* Fatal errors will be added to nerror.
*/
-int search_string(const char *s, int ng, char *gn[]);
+int search_string(const char* s, int ng, char* gn[]);
/* Returns the index of string s in the index groups */
-void double_check(t_inputrec *ir, matrix box,
- bool bHasNormalConstraints,
- bool bHasAnyConstraints,
- warninp_t wi);
+void double_check(t_inputrec* ir, matrix box, bool bHasNormalConstraints, bool bHasAnyConstraints, warninp_t wi);
/* Do more checks */
-void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
- warninp_t wi);
+void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_t wi);
/* Do even more checks */
-void get_ir(const char *mdparin, const char *mdparout,
- gmx::MDModules *mdModules, t_inputrec *ir, t_gromppopts *opts,
- WriteMdpHeader writeMdpHeader, warninp_t wi);
+void get_ir(const char* mdparin,
+ const char* mdparout,
+ gmx::MDModules* mdModules,
+ t_inputrec* ir,
+ t_gromppopts* opts,
+ WriteMdpHeader writeMdpHeader,
+ warninp_t wi);
/* Read the input file, and retrieve data for inputrec.
* More data are read, but the are only evaluated when the next
* function is called. Also prints the input file back to mdparout.
*/
-void do_index(const char * mdparin,
- const char *ndx,
- gmx_mtop_t *mtop,
- bool bVerbose,
- const gmx::MdModulesNotifier ¬ifier,
- t_inputrec *ir,
- warninp_t wi);
+void do_index(const char* mdparin,
+ const char* ndx,
+ gmx_mtop_t* mtop,
+ bool bVerbose,
+ const gmx::MdModulesNotifier& notifier,
+ t_inputrec* ir,
+ warninp_t wi);
/* Read the index file and assign grp numbers to atoms.
*/
/* Routines In readpull.c */
-char **read_pullparams(std::vector<t_inpfile> *inp,
- pull_params_t *pull,
- warninp_t wi);
+char** read_pullparams(std::vector<t_inpfile>* inp, pull_params_t* pull, warninp_t wi);
/* Reads the pull parameters, returns a list of the pull group names */
-void make_pull_groups(pull_params_t *pull,
- char **pgnames,
- const t_blocka *grps, char **gnames);
+void make_pull_groups(pull_params_t* pull, char** pgnames, const t_blocka* grps, char** gnames);
/* Process the pull group parameters after reading the index groups */
-void make_pull_coords(pull_params_t *pull);
+void make_pull_coords(pull_params_t* pull);
/* Process the pull coordinates after reading the pull groups */
-pull_t *set_pull_init(t_inputrec *ir, const gmx_mtop_t *mtop,
- rvec *x, matrix box, real lambda,
- warninp_t wi);
+pull_t* set_pull_init(t_inputrec* ir, const gmx_mtop_t* mtop, rvec* x, matrix box, real lambda, warninp_t wi);
/* Prints the initial pull group distances in x.
* If requested, adds the current distance to the initial reference location.
* Returns the pull_t pull work struct. This should be passed to finish_pull()
* after all modules have registered their external potentials, if present.
*/
-char **read_rotparams(std::vector<t_inpfile> *inp, t_rot *rot, warninp_t wi);
+char** read_rotparams(std::vector<t_inpfile>* inp, t_rot* rot, warninp_t wi);
/* Reads enforced rotation parameters, returns a list of the rot group names */
-void make_rotation_groups(t_rot *rot, char **rotgnames,
- t_blocka *grps, char **gnames);
+void make_rotation_groups(t_rot* rot, char** rotgnames, t_blocka* grps, char** gnames);
/* Process the rotation parameters after reading the index groups */
-void set_reference_positions(t_rot *rot, rvec *x, matrix box,
- const char *fn, bool bSet, warninp_t wi);
+void set_reference_positions(t_rot* rot, rvec* x, matrix box, const char* fn, bool bSet, warninp_t wi);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff