class EnforcedRotation
{
- public:
- EnforcedRotation();
- ~EnforcedRotation();
-
- /*! \brief Getter for working data
- *
- * This is needed while the module is still under
- * construction. */
- gmx_enfrot *getLegacyEnfrot();
- private:
- class Impl;
-
- PrivateImplPointer<Impl> impl_;
+public:
+ EnforcedRotation();
+ ~EnforcedRotation();
+
+ /*! \brief Getter for working data
+ *
+ * This is needed while the module is still under
+ * construction. */
+ gmx_enfrot* getLegacyEnfrot();
+
+private:
+ class Impl;
+
+ PrivateImplPointer<Impl> impl_;
};
-} // namespace gmx
+} // namespace gmx
/*! \brief Initializes the enforced rotation groups.
*
* \param startingBehavior Describes whether this is a restart appending to output files
* \return An enforced rotation module.
*/
-std::unique_ptr<gmx::EnforcedRotation>
-init_rot(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
- const t_commrec *cr, gmx::LocalAtomSetManager * atomSets, const t_state *globalState, gmx_mtop_t *mtop, const gmx_output_env_t *oenv,
- const gmx::MdrunOptions &mdrunOptions,
- gmx::StartingBehavior startingBehavior);
+std::unique_ptr<gmx::EnforcedRotation> init_rot(FILE* fplog,
+ t_inputrec* ir,
+ int nfile,
+ const t_filenm fnm[],
+ const t_commrec* cr,
+ gmx::LocalAtomSetManager* atomSets,
+ const t_state* globalState,
+ gmx_mtop_t* mtop,
+ const gmx_output_env_t* oenv,
+ const gmx::MdrunOptions& mdrunOptions,
+ gmx::StartingBehavior startingBehavior);
/*! \brief Calculates the enforced rotation potential(s).
*
* \param bNS After domain decomposition / neighbor searching several
* local arrays have to be updated (masses, shifts)
*/
-void do_rotation(const t_commrec *cr,
- gmx_enfrot *er,
- const matrix box,
- rvec x[],
- real t,
- int64_t step,
- gmx_bool bNS);
+void do_rotation(const t_commrec* cr, gmx_enfrot* er, const matrix box, rvec x[], real t, int64_t step, gmx_bool bNS);
/*! \brief Add the enforced rotation forces to the official force array.
* \param t Time, used for output.
* \returns The potential energy of the rotation potentials.
*/
-real add_rot_forces(gmx_enfrot *er,
- rvec f[], const t_commrec *cr, int64_t step, real t);
+real add_rot_forces(gmx_enfrot* er, rvec f[], const t_commrec* cr, int64_t step, real t);
#endif