Print lambda state to log file if using AWH for FEP.

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

diff --git a/src/gromacs/mdtypes/state.h b/src/gromacs/mdtypes/state.h
index 016711df7e3137df3fd11bd18d7be0e83e997353..7be1407fbf8198967cee46bce723ab0667283a13 100644 (file)
--- a/src/gromacs/mdtypes/state.h
+++ b/src/gromacs/mdtypes/state.h
@@ -341,6 +341,15 @@ static inline gmx::ArrayRef<const gmx::RVec> positionsFromStatePointer(const t_s
     }
 };
 
+/*! \brief Prints the current lambda state to the log file.
+ *
+ * \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, lambda, and lam0 if needed
  *
  * If FEP or simulated tempering is in use: