Merge branch 'origin/release-2020' into merge-2020-into-2021

[alexxy/gromacs.git] / src / gromacs / mdtypes / state.h

diff --git a/src/gromacs/mdtypes/state.h b/src/gromacs/mdtypes/state.h
index a54bff29bbed91811711587af795d3195ea34fcc..e38f3f7dbc7941fb8c283b75a18ee71251dffff0 100644 (file)
--- a/src/gromacs/mdtypes/state.h
+++ b/src/gromacs/mdtypes/state.h
@@ -3,7 +3,8 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
+ * Copyright (c) 2018,2019,2020, 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.
@@ -71,7 +72,10 @@ struct t_inputrec;
 namespace gmx
 {
 struct AwhHistory;
-}
+enum class CheckpointDataOperation;
+template<CheckpointDataOperation operation>
+class CheckpointData;
+} // namespace gmx
 
 //! Convenience alias for until all is moved in the gmx namespace
 template<class T>
@@ -175,6 +179,14 @@ public:
      * before we enter the MD loop should compute these quantities
      * fresh, or not. */
     bool hasReadEkinState;
+
+    /*!
+     * \brief Allows to read and write checkpoint within modular simulator
+     * \tparam operation  Whether we're reading or writing
+     * \param checkpointData  The CheckpointData object
+     */
+    template<gmx::CheckpointDataOperation operation>
+    void doCheckpoint(gmx::CheckpointData<operation> checkpointData);
 };
 
 /*! \brief Free-energy sampling history struct
@@ -340,19 +352,21 @@ static inline gmx::ArrayRef<const gmx::RVec> positionsFromStatePointer(const t_s
     }
 };
 
-/*! \brief Fills fep_state, lambda, and lam0 if needed
+/*! \brief Prints the current lambda state to the log file.
  *
- * If FEP or simulated tempering is in use:
+ * \param[in] fplog  The log file. If fplog == nullptr there will be no output.
+ * \param[in] lambda The array of lambda values.
+ * \param[in] isInitialOutput Whether this output is the initial lambda state or not.
+ */
+void printLambdaStateToLog(FILE* fplog, gmx::ArrayRef<real> lambda, bool isInitialOutput);
+
+
+/*! \brief Fills fep_state and lambda if needed
  *
- *    fills non-null lam0 with the initial lambda values, and
- *    on master rank fills fep_state and lambda.
+ * If FEP or simulated tempering is in use,  fills fep_state
+ * and lambda on master rank.
  *
  * Reports the initial lambda state to the log file. */
-void initialize_lambdas(FILE*               fplog,
-                        const t_inputrec&   ir,
-                        bool                isMaster,
-                        int*                fep_state,
-                        gmx::ArrayRef<real> lambda,
-                        double*             lam0);
+void initialize_lambdas(FILE* fplog, const t_inputrec& ir, bool isMaster, int* fep_state, gmx::ArrayRef<real> lambda);
 
 #endif