*/
#include "gmxpre.h"
+#include "qm_orca.h"
+
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
}
-void write_orca_input(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
+static void write_orca_input(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
{
int i;
t_QMMMrec *QMMMrec;
fclose(out);
} /* write_orca_input */
-real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
- t_QMrec *qm, t_MMrec *mm)
+static real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
+ t_QMrec *qm, t_MMrec *mm)
{
int
i, j, atnum;
return(QMener);
}
-void do_orca(char *orca_dir, char *basename)
+static void do_orca(char *orca_dir, char *basename)
{
/* make the call to the orca binary through system()