call_gaussian(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[]);
#elif GMX_QMMM_ORCA
-/* ORCA interface */
-
-void
-init_orca(t_QMrec *qm);
-
-real
-call_orca(t_forcerec *fr, t_QMrec *qm,
- t_MMrec *mm, rvec f[], rvec fshift[]);
-
+#include "gromacs/mdlib/qm_orca.h"
#endif
} /* struct_comp */
-real call_QMroutine(t_commrec gmx_unused *cr, t_forcerec gmx_unused *fr, t_QMrec gmx_unused *qm,
- t_MMrec gmx_unused *mm, rvec gmx_unused f[], rvec gmx_unused fshift[])
+static real call_QMroutine(t_commrec gmx_unused *cr, t_forcerec gmx_unused *fr, t_QMrec gmx_unused *qm,
+ t_MMrec gmx_unused *mm, rvec gmx_unused f[], rvec gmx_unused fshift[])
{
/* makes a call to the requested QM routine (qm->QMmethod)
* Note that f is actually the gradient, i.e. -f
return (QMener);
}
-void init_QMroutine(t_commrec gmx_unused *cr, t_QMrec gmx_unused *qm, t_MMrec gmx_unused *mm)
+static void init_QMroutine(t_commrec gmx_unused *cr, t_QMrec gmx_unused *qm, t_MMrec gmx_unused *mm)
{
/* makes a call to the requested QM routine (qm->QMmethod)
*/
}
} /* init_QMroutine */
-void update_QMMM_coord(rvec x[], t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
+static void update_QMMM_coord(rvec x[], t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
{
/* shifts the QM and MM particles into the central box and stores
* these shifted coordinates in the coordinate arrays of the
/* QMMM core routines */
-t_QMrec *mk_QMrec(void)
+static t_QMrec *mk_QMrec(void)
{
t_QMrec *qm;
snew(qm, 1);
return qm;
} /* mk_QMrec */
-t_MMrec *mk_MMrec(void)
+static t_MMrec *mk_MMrec(void)
{
t_MMrec *mm;
snew(mm, 1);
} /* init_QMrec */
-t_QMrec *copy_QMrec(t_QMrec *qm)
+static t_QMrec *copy_QMrec(t_QMrec *qm)
{
/* copies the contents of qm into a new t_QMrec struct */
t_QMrec