#ifndef GMX_PULLING_PULL_H
#define GMX_PULLING_PULL_H
-#include "typedefs.h"
-#include "../fileio/filenm.h"
+#include "gromacs/fileio/filenm.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
+struct t_pbc;
/*! \brief Get the distance to the reference and deviation for pull coord coord_ind.
*
*/
void get_pull_coord_distance(const t_pull *pull,
int coord_ind,
- const t_pbc *pbc, double t,
+ const struct t_pbc *pbc, double t,
dvec dr, double *dev);
*
* \returns The pull potential energy.
*/
-real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, t_pbc *pbc,
+real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, struct t_pbc *pbc,
t_commrec *cr, double t, real lambda,
rvec *x, rvec *f, tensor vir, real *dvdlambda);
* \param[in,out] v Velocities, which may get a pull correction.
* \param[in,out] vir The virial, which, if != NULL, gets a pull correction.
*/
-void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
+void pull_constraint(t_pull *pull, t_mdatoms *md, struct t_pbc *pbc,
t_commrec *cr, double dt, double t,
rvec *x, rvec *xp, rvec *v, tensor vir);
* \param[in,out] xp Updated x, can be NULL.
*
*/
-void pull_calc_coms(t_commrec *cr,
- t_pull *pull,
- t_mdatoms *md,
- t_pbc *pbc,
- double t,
- rvec x[],
- rvec *xp);
+void pull_calc_coms(t_commrec *cr,
+ t_pull *pull,
+ t_mdatoms *md,
+ struct t_pbc *pbc,
+ double t,
+ rvec x[],
+ rvec *xp);
#ifdef __cplusplus
}