* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "config.h"
+#include "gmxpre.h"
#include <math.h>
#include <stdio.h>
#include <string.h>
-#include "gromacs/math/units.h"
-#include "gromacs/utility/smalloc.h"
-#include "macros.h"
-#include "txtdump.h"
-#include "bondf.h"
-#include "gromacs/fileio/xvgr.h"
-#include "typedefs.h"
-#include "gromacs/math/vec.h"
-#include "gstat.h"
+
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
-
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/gmxana/gstat.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/listed-forces/bonded.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
void print_one(const output_env_t oenv, const char *base, const char *name,
const char *title, const char *ylabel, int nf, real time[],
*S2 = tdc*tdc+tds*tds;
}
-static void calc_angles(t_pbc *pbc,
+static void calc_angles(struct t_pbc *pbc,
int n3, atom_id index[], real ang[], rvec x_s[])
{
int i, ix, t1, t2;
}
}
-static void calc_dihs(t_pbc *pbc,
+static void calc_dihs(struct t_pbc *pbc,
int n4, atom_id index[], real ang[], rvec x_s[])
{
int i, ix, t1, t2, t3;
real *dih[],
const output_env_t oenv)
{
- t_pbc *pbc;
- t_trxstatus *status;
- int i, angind, natoms, total, teller;
- int nangles, n_alloc;
- real t, fraction, pifac, aa, angle;
- real *angles[2];
- matrix box;
- rvec *x;
- int cur = 0;
+ struct t_pbc *pbc;
+ t_trxstatus *status;
+ int i, angind, natoms, total, teller;
+ int nangles, n_alloc;
+ real t, fraction, pifac, aa, angle;
+ real *angles[2];
+ matrix box;
+ rvec *x;
+ int cur = 0;
#define prev (1-cur)
snew(pbc, 1);