* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
namespace gmx
{
-struct AwhParams;
-/*! \brief Allocate and initialize the AWH parameters with values from the input file.
- *
- * \param[in,out] inp Input file entries.
- * \param[in,out] wi Struct for bookeeping warnings.
- * \returns AWH parameters.
- */
-AwhParams* readAwhParams(std::vector<t_inpfile>* inp, warninp_t wi);
+class AwhParams;
+class ISerializer;
/*! \brief Check the AWH parameters.
*
- * \param[in,out] awhParams The AWH parameters.
+ * \param[in] awhParams The AWH parameters.
* \param[in] inputrec Input parameter struct.
* \param[in,out] wi Struct for bookeeping warnings.
*/
-void checkAwhParams(const AwhParams* awhParams, const t_inputrec* inputrec, warninp_t wi);
+void checkAwhParams(const AwhParams& awhParams, const t_inputrec& inputrec, warninp_t wi);
/*! \brief
* \note This function currently relies on the function set_pull_init to have been called.
*/
void setStateDependentAwhParams(AwhParams* awhParams,
- const pull_params_t* pull_params,
+ const pull_params_t& pull_params,
pull_t* pull_work,
const matrix box,
PbcType pbcType,
const gmx_mtop_t& mtop,
warninp_t wi);
+//! Returns true when AWH has a bias with a free energy lambda state dimension
+bool awhHasFepLambdaDimension(const AwhParams& awhParams);
+
} // namespace gmx
#endif /* GMX_AWH_READPARAMS_H */