Use constexpr for physical constants and move them into gmx namespace

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_awh.cpp

diff --git a/src/gromacs/gmxana/gmx_awh.cpp b/src/gromacs/gmxana/gmx_awh.cpp
index 00b0b9a542e972e411ddcc0d688445015e25f8ad..690d932eeaa796eab57a10dad6d68696219ed530 100644 (file)
--- a/src/gromacs/gmxana/gmx_awh.cpp
+++ b/src/gromacs/gmxana/gmx_awh.cpp
@@ -2,7 +2,7 @@
  * 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.
@@ -630,8 +630,13 @@ int gmx_awh(int argc, char* argv[])
                 AwhGraphSelection awhGraphSelection =
                         (moreGraphs ? AwhGraphSelection::All : AwhGraphSelection::Pmf);
                 EnergyUnit energyUnit = (kTUnit ? EnergyUnit::KT : EnergyUnit::KJPerMol);
-                awhReader             = std::make_unique<AwhReader>(
-                        ir.awhParams, nfile, fnm, awhGraphSelection, energyUnit, BOLTZ * ir.opts.ref_t[0], block);
+                awhReader             = std::make_unique<AwhReader>(ir.awhParams,
+                                                        nfile,
+                                                        fnm,
+                                                        awhGraphSelection,
+                                                        energyUnit,
+                                                        gmx::c_boltz * ir.opts.ref_t[0],
+                                                        block);
             }
 
             awhReader->processAwhFrame(*block, frame->t, oenv);