From c3cf390fcb280330b1329dfdf10617b4106a6d80 Mon Sep 17 00:00:00 2001 From: Paul Bauer Date: Mon, 15 Mar 2021 14:59:03 +0000 Subject: [PATCH] Move M_PI definition to math/units.h This makes more sense to have the definition there with the other constants. Resolves build issues with MSVC not finding M_PI definition. Needed some minor header fixes. --- api/legacy/include/gromacs/math/units.h | 37 +++++++++++++++++ api/legacy/include/gromacs/math/utilities.h | 41 ------------------- src/gromacs/applied_forces/awh/biasstate.cpp | 1 + src/gromacs/domdec/domdec_setup.cpp | 1 + src/gromacs/essentialdynamics/edsam.cpp | 1 + src/gromacs/ewald/calculate_spline_moduli.cpp | 3 +- src/gromacs/fileio/pdbio.cpp | 1 + src/gromacs/gmxana/anadih.cpp | 1 + src/gromacs/gmxana/gmx_analyze.cpp | 3 +- src/gromacs/gmxana/gmx_angle.cpp | 1 + src/gromacs/gmxana/gmx_bundle.cpp | 1 + src/gromacs/gmxana/gmx_confrms.cpp | 1 + src/gromacs/gmxana/gmx_densmap.cpp | 3 +- src/gromacs/gmxana/gmx_dielectric.cpp | 3 +- src/gromacs/gmxana/gmx_filter.cpp | 3 +- src/gromacs/gmxana/gmx_gyrate.cpp | 3 +- src/gromacs/gmxana/gmx_helixorient.cpp | 3 +- src/gromacs/gmxana/gmx_order.cpp | 1 + src/gromacs/gmxana/gmx_potential.cpp | 3 +- src/gromacs/gmxana/gmx_rama.cpp | 1 + src/gromacs/gmxana/gmx_rms.cpp | 3 +- src/gromacs/gmxana/gmx_rmsf.cpp | 3 +- src/gromacs/gmxana/hxprops.cpp | 1 + src/gromacs/gmxana/pp2shift.cpp | 1 + src/gromacs/gmxana/sfactor.cpp | 3 +- src/gromacs/gmxpreprocess/gen_vsite.cpp | 1 + src/gromacs/gmxpreprocess/genconf.cpp | 3 +- src/gromacs/gmxpreprocess/hizzie.cpp | 1 + .../gmxpreprocess/insert_molecules.cpp | 3 +- src/gromacs/gmxpreprocess/topshake.cpp | 1 + src/gromacs/gmxpreprocess/vsite_parm.cpp | 1 + src/gromacs/math/do_fit.cpp | 3 +- src/gromacs/math/functions.cpp | 3 +- src/gromacs/math/gausstransform.cpp | 3 +- .../math/tests/densityfittingforce.cpp | 3 +- src/gromacs/mdlib/md_support.cpp | 1 + src/gromacs/mdlib/perf_est.cpp | 1 + src/gromacs/mdlib/wall.cpp | 1 + src/gromacs/nbnxm/benchmark/bench_setup.cpp | 1 + src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh | 1 + .../kernels_reference/kernel_gpu_ref.cpp | 1 + src/gromacs/nbnxm/pairlist.cpp | 1 + src/gromacs/pulling/pull_rotation.cpp | 1 + src/gromacs/pulling/pullutil.cpp | 1 + src/gromacs/simd/tests/scalar_math.cpp | 3 +- .../simd/tests/simd4_floatingpoint.cpp | 3 +- src/gromacs/simd/tests/simd4_math.cpp | 3 +- src/gromacs/simd/tests/simd_floatingpoint.cpp | 3 +- src/gromacs/simd/tests/simd_math.cpp | 1 + src/gromacs/tables/tests/splinetable.cpp | 3 +- .../trajectoryanalysis/modules/angle.cpp | 1 + .../trajectoryanalysis/modules/rdf.cpp | 1 + .../modules/surfacearea.cpp | 1 + .../trajectoryanalysis/tests/surfacearea.cpp | 1 + 54 files changed, 111 insertions(+), 63 deletions(-) diff --git a/api/legacy/include/gromacs/math/units.h b/api/legacy/include/gromacs/math/units.h index cb9686108a..c0cde6fb11 100644 --- a/api/legacy/include/gromacs/math/units.h +++ b/api/legacy/include/gromacs/math/units.h @@ -46,6 +46,41 @@ * be anywhere else in the code. */ +#ifndef M_PI +# define M_PI 3.14159265358979323846 +#endif + +#ifndef M_PI_2 +# define M_PI_2 1.57079632679489661923 +#endif + +#ifndef M_2PI +# define M_2PI 6.28318530717958647692 +#endif + +#ifndef M_SQRT2 +# define M_SQRT2 sqrt(2.0) +#endif + +#ifndef M_1_PI +# define M_1_PI 0.31830988618379067154 +#endif + +#ifndef M_FLOAT_1_SQRTPI /* used in GPU kernels */ +/* 1.0 / sqrt(M_PI) */ +# define M_FLOAT_1_SQRTPI 0.564189583547756f +#endif + +#ifndef M_1_SQRTPI +/* 1.0 / sqrt(M_PI) */ +# define M_1_SQRTPI 0.564189583547756 +#endif + +#ifndef M_2_SQRTPI +/* 2.0 / sqrt(M_PI) */ +# define M_2_SQRTPI 1.128379167095513 +#endif + namespace gmx { @@ -99,6 +134,8 @@ constexpr double c_hartree2Kj = ((2.0 * c_rydberg * c_planck * c_speedOfLigh constexpr double c_bohr2Nm = 0.0529177210903; /* nm^-1, NIST 2018 CODATA */ constexpr double c_hartreeBohr2Md = (c_hartree2Kj * c_avogadro / c_bohr2Nm); +constexpr double c_rad2Deg = 180.0 / M_PI; +constexpr double c_deg2Rad = M_PI / 180.0; } // namespace gmx /* The four basic units */ diff --git a/api/legacy/include/gromacs/math/utilities.h b/api/legacy/include/gromacs/math/utilities.h index e94f15425c..a4c40e9496 100644 --- a/api/legacy/include/gromacs/math/utilities.h +++ b/api/legacy/include/gromacs/math/utilities.h @@ -43,47 +43,6 @@ #include -#ifndef M_PI -# define M_PI 3.14159265358979323846 -#endif - -#ifndef M_PI_2 -# define M_PI_2 1.57079632679489661923 -#endif - -#ifndef M_2PI -# define M_2PI 6.28318530717958647692 -#endif - -#ifndef M_SQRT2 -# define M_SQRT2 sqrt(2.0) -#endif - -#ifndef M_1_PI -# define M_1_PI 0.31830988618379067154 -#endif - -#ifndef M_FLOAT_1_SQRTPI /* used in GPU kernels */ -/* 1.0 / sqrt(M_PI) */ -# define M_FLOAT_1_SQRTPI 0.564189583547756f -#endif - -#ifndef M_1_SQRTPI -/* 1.0 / sqrt(M_PI) */ -# define M_1_SQRTPI 0.564189583547756 -#endif - -#ifndef M_2_SQRTPI -/* 2.0 / sqrt(M_PI) */ -# define M_2_SQRTPI 1.128379167095513 -#endif - -namespace gmx -{ -constexpr double c_rad2Deg = 180.0 / M_PI; -constexpr double c_deg2Rad = M_PI / 180.0; -} // namespace gmx - /*! \brief Enum to select safe or highly unsafe (faster) math functions. * * Normally all the Gromacs math functions should apply reasonable care with diff --git a/src/gromacs/applied_forces/awh/biasstate.cpp b/src/gromacs/applied_forces/awh/biasstate.cpp index 1206622f1d..636f724c8c 100644 --- a/src/gromacs/applied_forces/awh/biasstate.cpp +++ b/src/gromacs/applied_forces/awh/biasstate.cpp @@ -59,6 +59,7 @@ #include "gromacs/fileio/gmxfio.h" #include "gromacs/fileio/xvgr.h" #include "gromacs/gmxlib/network.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/mdrunutility/multisim.h" #include "gromacs/mdtypes/awh_history.h" diff --git a/src/gromacs/domdec/domdec_setup.cpp b/src/gromacs/domdec/domdec_setup.cpp index 6efa4d960c..38bfa5c591 100644 --- a/src/gromacs/domdec/domdec_setup.cpp +++ b/src/gromacs/domdec/domdec_setup.cpp @@ -60,6 +60,7 @@ #include "gromacs/domdec/options.h" #include "gromacs/ewald/pme.h" #include "gromacs/gmxlib/network.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdlib/perf_est.h" diff --git a/src/gromacs/essentialdynamics/edsam.cpp b/src/gromacs/essentialdynamics/edsam.cpp index 8552f61914..d4c9de8e34 100644 --- a/src/gromacs/essentialdynamics/edsam.cpp +++ b/src/gromacs/essentialdynamics/edsam.cpp @@ -54,6 +54,7 @@ #include "gromacs/gmxlib/nrnb.h" #include "gromacs/linearalgebra/nrjac.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/math/vectypes.h" diff --git a/src/gromacs/ewald/calculate_spline_moduli.cpp b/src/gromacs/ewald/calculate_spline_moduli.cpp index 09dc3998fb..c428a5654a 100644 --- a/src/gromacs/ewald/calculate_spline_moduli.cpp +++ b/src/gromacs/ewald/calculate_spline_moduli.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team. - * Copyright (c) 2019,2020, by the GROMACS development team, led by + * Copyright (c) 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. @@ -43,6 +43,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/utility/exceptions.h" diff --git a/src/gromacs/fileio/pdbio.cpp b/src/gromacs/fileio/pdbio.cpp index 2d5df0a975..3de2fddbcd 100644 --- a/src/gromacs/fileio/pdbio.cpp +++ b/src/gromacs/fileio/pdbio.cpp @@ -48,6 +48,7 @@ #include #include "gromacs/fileio/gmxfio.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/gmxana/anadih.cpp b/src/gromacs/gmxana/anadih.cpp index 9c673e2b5a..6bae98b559 100644 --- a/src/gromacs/gmxana/anadih.cpp +++ b/src/gromacs/gmxana/anadih.cpp @@ -50,6 +50,7 @@ #include "gromacs/gmxana/gstat.h" #include "gromacs/listed_forces/bonded.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/math/vecdump.h" diff --git a/src/gromacs/gmxana/gmx_analyze.cpp b/src/gromacs/gmxana/gmx_analyze.cpp index 4e29049cac..b47090c501 100644 --- a/src/gromacs/gmxana/gmx_analyze.cpp +++ b/src/gromacs/gmxana/gmx_analyze.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -51,6 +51,7 @@ #include "gromacs/gmxana/gstat.h" #include "gromacs/linearalgebra/matrix.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/statistics/statistics.h" diff --git a/src/gromacs/gmxana/gmx_angle.cpp b/src/gromacs/gmxana/gmx_angle.cpp index 91a13111ab..98f2c4ef97 100644 --- a/src/gromacs/gmxana/gmx_angle.cpp +++ b/src/gromacs/gmxana/gmx_angle.cpp @@ -51,6 +51,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/gstat.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/topology/index.h" diff --git a/src/gromacs/gmxana/gmx_bundle.cpp b/src/gromacs/gmxana/gmx_bundle.cpp index b648428614..c52eb19edb 100644 --- a/src/gromacs/gmxana/gmx_bundle.cpp +++ b/src/gromacs/gmxana/gmx_bundle.cpp @@ -46,6 +46,7 @@ #include "gromacs/fileio/xvgr.h" #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/rmpbc.h" diff --git a/src/gromacs/gmxana/gmx_confrms.cpp b/src/gromacs/gmxana/gmx_confrms.cpp index 27714d8849..6b157f3474 100644 --- a/src/gromacs/gmxana/gmx_confrms.cpp +++ b/src/gromacs/gmxana/gmx_confrms.cpp @@ -51,6 +51,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/math/do_fit.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/rmpbc.h" diff --git a/src/gromacs/gmxana/gmx_densmap.cpp b/src/gromacs/gmxana/gmx_densmap.cpp index f4d013df6b..973aed745f 100644 --- a/src/gromacs/gmxana/gmx_densmap.cpp +++ b/src/gromacs/gmxana/gmx_densmap.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -47,6 +47,7 @@ #include "gromacs/fileio/trxio.h" #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/gstat.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/gmxana/gmx_dielectric.cpp b/src/gromacs/gmxana/gmx_dielectric.cpp index 7fff4051b4..ae2563b575 100644 --- a/src/gromacs/gmxana/gmx_dielectric.cpp +++ b/src/gromacs/gmxana/gmx_dielectric.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -52,6 +52,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/gstat.h" #include "gromacs/math/gmxcomplex.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/utility/arraysize.h" #include "gromacs/utility/fatalerror.h" diff --git a/src/gromacs/gmxana/gmx_filter.cpp b/src/gromacs/gmxana/gmx_filter.cpp index 5500736cc9..e8b95b1a3b 100644 --- a/src/gromacs/gmxana/gmx_filter.cpp +++ b/src/gromacs/gmxana/gmx_filter.cpp @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014,2015,2017,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015,2017,2019,2020,2021, 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. @@ -45,6 +45,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/princ.h" #include "gromacs/math/do_fit.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/gmxana/gmx_gyrate.cpp b/src/gromacs/gmxana/gmx_gyrate.cpp index 9c0b241395..d28fb68d1e 100644 --- a/src/gromacs/gmxana/gmx_gyrate.cpp +++ b/src/gromacs/gmxana/gmx_gyrate.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -50,6 +50,7 @@ #include "gromacs/gmxana/gstat.h" #include "gromacs/gmxana/princ.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/rmpbc.h" diff --git a/src/gromacs/gmxana/gmx_helixorient.cpp b/src/gromacs/gmxana/gmx_helixorient.cpp index f225eb1bad..618e47a460 100644 --- a/src/gromacs/gmxana/gmx_helixorient.cpp +++ b/src/gromacs/gmxana/gmx_helixorient.cpp @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014,2015,2017,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015,2017,2019,2020,2021, 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. @@ -44,6 +44,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/gstat.h" #include "gromacs/math/do_fit.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/gmxana/gmx_order.cpp b/src/gromacs/gmxana/gmx_order.cpp index 3a02b9f1a6..f0e0857ccd 100644 --- a/src/gromacs/gmxana/gmx_order.cpp +++ b/src/gromacs/gmxana/gmx_order.cpp @@ -51,6 +51,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/gstat.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/gmxana/gmx_potential.cpp b/src/gromacs/gmxana/gmx_potential.cpp index d6502e69e5..32083d0077 100644 --- a/src/gromacs/gmxana/gmx_potential.cpp +++ b/src/gromacs/gmxana/gmx_potential.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -48,6 +48,7 @@ #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/princ.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/rmpbc.h" diff --git a/src/gromacs/gmxana/gmx_rama.cpp b/src/gromacs/gmxana/gmx_rama.cpp index ae27bba197..57930776ce 100644 --- a/src/gromacs/gmxana/gmx_rama.cpp +++ b/src/gromacs/gmxana/gmx_rama.cpp @@ -44,6 +44,7 @@ #include "gromacs/fileio/xvgr.h" #include "gromacs/gmxana/gmx_ana.h" #include "gromacs/gmxana/nrama.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/utility/arraysize.h" diff --git a/src/gromacs/gmxana/gmx_rms.cpp b/src/gromacs/gmxana/gmx_rms.cpp index 52a82a0cf1..728a58fbce 100644 --- a/src/gromacs/gmxana/gmx_rms.cpp +++ b/src/gromacs/gmxana/gmx_rms.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -53,6 +53,7 @@ #include "gromacs/gmxana/princ.h" #include "gromacs/math/do_fit.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/rmpbc.h" diff --git a/src/gromacs/gmxana/gmx_rmsf.cpp b/src/gromacs/gmxana/gmx_rmsf.cpp index 1cd80dd499..233f217e94 100644 --- a/src/gromacs/gmxana/gmx_rmsf.cpp +++ b/src/gromacs/gmxana/gmx_rmsf.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -52,6 +52,7 @@ #include "gromacs/linearalgebra/eigensolver.h" #include "gromacs/math/do_fit.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/rmpbc.h" diff --git a/src/gromacs/gmxana/hxprops.cpp b/src/gromacs/gmxana/hxprops.cpp index 697777768e..6f66fd5a2a 100644 --- a/src/gromacs/gmxana/hxprops.cpp +++ b/src/gromacs/gmxana/hxprops.cpp @@ -46,6 +46,7 @@ #include "gromacs/listed_forces/bonded.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/topology/index.h" diff --git a/src/gromacs/gmxana/pp2shift.cpp b/src/gromacs/gmxana/pp2shift.cpp index 91031710d1..1cbf6381d5 100644 --- a/src/gromacs/gmxana/pp2shift.cpp +++ b/src/gromacs/gmxana/pp2shift.cpp @@ -43,6 +43,7 @@ #include "gromacs/fileio/matio.h" #include "gromacs/gmxana/gstat.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/utility/fatalerror.h" #include "gromacs/utility/futil.h" diff --git a/src/gromacs/gmxana/sfactor.cpp b/src/gromacs/gmxana/sfactor.cpp index bc4010f694..8db06a4e2a 100644 --- a/src/gromacs/gmxana/sfactor.cpp +++ b/src/gromacs/gmxana/sfactor.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -48,6 +48,7 @@ #include "gromacs/fileio/trxio.h" #include "gromacs/fileio/xvgr.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/md_enums.h" diff --git a/src/gromacs/gmxpreprocess/gen_vsite.cpp b/src/gromacs/gmxpreprocess/gen_vsite.cpp index 62e8c6b191..eec1e75386 100644 --- a/src/gromacs/gmxpreprocess/gen_vsite.cpp +++ b/src/gromacs/gmxpreprocess/gen_vsite.cpp @@ -58,6 +58,7 @@ #include "gromacs/gmxpreprocess/notset.h" #include "gromacs/gmxpreprocess/toputil.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/md_enums.h" diff --git a/src/gromacs/gmxpreprocess/genconf.cpp b/src/gromacs/gmxpreprocess/genconf.cpp index 55bc942955..8f80c794af 100644 --- a/src/gromacs/gmxpreprocess/genconf.cpp +++ b/src/gromacs/gmxpreprocess/genconf.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -43,6 +43,7 @@ #include "gromacs/fileio/confio.h" #include "gromacs/fileio/trxio.h" #include "gromacs/math/3dtransforms.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/md_enums.h" diff --git a/src/gromacs/gmxpreprocess/hizzie.cpp b/src/gromacs/gmxpreprocess/hizzie.cpp index b1870d74d7..67f17ada1f 100644 --- a/src/gromacs/gmxpreprocess/hizzie.cpp +++ b/src/gromacs/gmxpreprocess/hizzie.cpp @@ -48,6 +48,7 @@ #include "gromacs/gmxpreprocess/pdb2top.h" #include "gromacs/gmxpreprocess/toputil.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/topology/block.h" diff --git a/src/gromacs/gmxpreprocess/insert_molecules.cpp b/src/gromacs/gmxpreprocess/insert_molecules.cpp index ef9f9f32b7..6cc985536a 100644 --- a/src/gromacs/gmxpreprocess/insert_molecules.cpp +++ b/src/gromacs/gmxpreprocess/insert_molecules.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * 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. @@ -52,6 +52,7 @@ #include "gromacs/gmxlib/conformation_utilities.h" #include "gromacs/gmxpreprocess/makeexclusiondistances.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/options/basicoptions.h" diff --git a/src/gromacs/gmxpreprocess/topshake.cpp b/src/gromacs/gmxpreprocess/topshake.cpp index 4821f8713c..66a5ca31e5 100644 --- a/src/gromacs/gmxpreprocess/topshake.cpp +++ b/src/gromacs/gmxpreprocess/topshake.cpp @@ -48,6 +48,7 @@ #include "gromacs/gmxpreprocess/topdirs.h" #include "gromacs/gmxpreprocess/toppush.h" #include "gromacs/gmxpreprocess/toputil.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/topology/ifunc.h" #include "gromacs/utility/fatalerror.h" diff --git a/src/gromacs/gmxpreprocess/vsite_parm.cpp b/src/gromacs/gmxpreprocess/vsite_parm.cpp index c98474e60d..53bd6f354c 100644 --- a/src/gromacs/gmxpreprocess/vsite_parm.cpp +++ b/src/gromacs/gmxpreprocess/vsite_parm.cpp @@ -51,6 +51,7 @@ #include "gromacs/gmxpreprocess/notset.h" #include "gromacs/gmxpreprocess/toputil.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/md_enums.h" diff --git a/src/gromacs/math/do_fit.cpp b/src/gromacs/math/do_fit.cpp index d214c9b689..dd3559438a 100644 --- a/src/gromacs/math/do_fit.cpp +++ b/src/gromacs/math/do_fit.cpp @@ -4,7 +4,7 @@ * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. * Copyright (c) 2012,2014,2015,2016,2017 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. @@ -44,6 +44,7 @@ #include "gromacs/linearalgebra/nrjac.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/utility/fatalerror.h" diff --git a/src/gromacs/math/functions.cpp b/src/gromacs/math/functions.cpp index db8b99db42..7269a47b0a 100644 --- a/src/gromacs/math/functions.cpp +++ b/src/gromacs/math/functions.cpp @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014,2015,2016,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015,2016,2019,2020,2021, 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. @@ -57,6 +57,7 @@ # include // _BitScanReverse, _BitScanReverse64 #endif +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/utility/gmxassert.h" diff --git a/src/gromacs/math/gausstransform.cpp b/src/gromacs/math/gausstransform.cpp index 66ae8d6f97..74ccf9aeb4 100644 --- a/src/gromacs/math/gausstransform.cpp +++ b/src/gromacs/math/gausstransform.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019,2020, by the GROMACS development team, led by + * Copyright (c) 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. @@ -51,6 +51,7 @@ #include "gromacs/math/functions.h" #include "gromacs/math/multidimarray.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" namespace gmx diff --git a/src/gromacs/math/tests/densityfittingforce.cpp b/src/gromacs/math/tests/densityfittingforce.cpp index b3d69670a4..f2fa71d3bb 100644 --- a/src/gromacs/math/tests/densityfittingforce.cpp +++ b/src/gromacs/math/tests/densityfittingforce.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2021, 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. @@ -48,6 +48,7 @@ #include "gromacs/math/multidimarray.h" #include "gromacs/math/utilities.h" +#include "gromacs/math/units.h" #include "gromacs/math/vec.h" #include "gromacs/mdspan/extensions.h" diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp index 3ffbcb4a1d..0d7b2c496a 100644 --- a/src/gromacs/mdlib/md_support.cpp +++ b/src/gromacs/mdlib/md_support.cpp @@ -48,6 +48,7 @@ #include "gromacs/domdec/domdec.h" #include "gromacs/gmxlib/network.h" #include "gromacs/gmxlib/nrnb.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdlib/coupling.h" diff --git a/src/gromacs/mdlib/perf_est.cpp b/src/gromacs/mdlib/perf_est.cpp index bd2e21def1..c15d4efef5 100644 --- a/src/gromacs/mdlib/perf_est.cpp +++ b/src/gromacs/mdlib/perf_est.cpp @@ -42,6 +42,7 @@ #include #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/commrec.h" diff --git a/src/gromacs/mdlib/wall.cpp b/src/gromacs/mdlib/wall.cpp index 0079d0f639..2b9942a1f4 100644 --- a/src/gromacs/mdlib/wall.cpp +++ b/src/gromacs/mdlib/wall.cpp @@ -46,6 +46,7 @@ #include "gromacs/fileio/filetypes.h" #include "gromacs/gmxlib/nrnb.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/forceoutput.h" diff --git a/src/gromacs/nbnxm/benchmark/bench_setup.cpp b/src/gromacs/nbnxm/benchmark/bench_setup.cpp index 32d03cc882..90bec691ab 100644 --- a/src/gromacs/nbnxm/benchmark/bench_setup.cpp +++ b/src/gromacs/nbnxm/benchmark/bench_setup.cpp @@ -48,6 +48,7 @@ #include #include "gromacs/gmxlib/nrnb.h" +#include "gromacs/math/units.h" #include "gromacs/mdlib/dispersioncorrection.h" #include "gromacs/mdlib/force_flags.h" #include "gromacs/mdlib/forcerec.h" diff --git a/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh b/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh index 6f90d00694..2b5a29778e 100644 --- a/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh +++ b/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh @@ -49,6 +49,7 @@ #include "gromacs/gpu_utils/cuda_arch_utils.cuh" #include "gromacs/gpu_utils/cuda_kernel_utils.cuh" #include "gromacs/gpu_utils/typecasts.cuh" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/pbcutil/ishift.h" /* Note that floating-point constants in CUDA code should be suffixed diff --git a/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp b/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp index 6bbef2c32f..8fa8d6797a 100644 --- a/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp +++ b/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp @@ -42,6 +42,7 @@ #include #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/interaction_const.h" diff --git a/src/gromacs/nbnxm/pairlist.cpp b/src/gromacs/nbnxm/pairlist.cpp index 9d6f7a2b73..0f220d3d91 100644 --- a/src/gromacs/nbnxm/pairlist.cpp +++ b/src/gromacs/nbnxm/pairlist.cpp @@ -49,6 +49,7 @@ #include "gromacs/domdec/domdec_struct.h" #include "gromacs/gmxlib/nrnb.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdlib/gmx_omp_nthreads.h" diff --git a/src/gromacs/pulling/pull_rotation.cpp b/src/gromacs/pulling/pull_rotation.cpp index c255c8d190..20abd248b9 100644 --- a/src/gromacs/pulling/pull_rotation.cpp +++ b/src/gromacs/pulling/pull_rotation.cpp @@ -59,6 +59,7 @@ #include "gromacs/gmxlib/network.h" #include "gromacs/linearalgebra/nrjac.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdlib/groupcoord.h" diff --git a/src/gromacs/pulling/pullutil.cpp b/src/gromacs/pulling/pullutil.cpp index ec15584183..c4985a8f80 100644 --- a/src/gromacs/pulling/pullutil.cpp +++ b/src/gromacs/pulling/pullutil.cpp @@ -45,6 +45,7 @@ #include "gromacs/fileio/confio.h" #include "gromacs/gmxlib/network.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/commrec.h" diff --git a/src/gromacs/simd/tests/scalar_math.cpp b/src/gromacs/simd/tests/scalar_math.cpp index 048386b148..d83f5a6d26 100644 --- a/src/gromacs/simd/tests/scalar_math.cpp +++ b/src/gromacs/simd/tests/scalar_math.cpp @@ -2,7 +2,7 @@ * This file is part of the GROMACS molecular simulation package. * * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team. - * Copyright (c) 2019,2020, by the GROMACS development team, led by + * Copyright (c) 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. @@ -39,6 +39,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/simd/simd.h" #include "gromacs/utility/basedefinitions.h" diff --git a/src/gromacs/simd/tests/simd4_floatingpoint.cpp b/src/gromacs/simd/tests/simd4_floatingpoint.cpp index 2c786ab4f4..1395b3ae67 100644 --- a/src/gromacs/simd/tests/simd4_floatingpoint.cpp +++ b/src/gromacs/simd/tests/simd4_floatingpoint.cpp @@ -2,7 +2,7 @@ * This file is part of the GROMACS molecular simulation package. * * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team. - * Copyright (c) 2019,2020, by the GROMACS development team, led by + * Copyright (c) 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. @@ -37,6 +37,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/simd/simd.h" #include "gromacs/utility/basedefinitions.h" diff --git a/src/gromacs/simd/tests/simd4_math.cpp b/src/gromacs/simd/tests/simd4_math.cpp index c60c1e58f5..e3c1bf9ebc 100644 --- a/src/gromacs/simd/tests/simd4_math.cpp +++ b/src/gromacs/simd/tests/simd4_math.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2014,2015,2018,2019, by the GROMACS development team, led by + * Copyright (c) 2014,2015,2018,2019,2021, 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. @@ -39,6 +39,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/options/basicoptions.h" #include "gromacs/simd/simd.h" diff --git a/src/gromacs/simd/tests/simd_floatingpoint.cpp b/src/gromacs/simd/tests/simd_floatingpoint.cpp index 57d2c9c710..dc5d157b1a 100644 --- a/src/gromacs/simd/tests/simd_floatingpoint.cpp +++ b/src/gromacs/simd/tests/simd_floatingpoint.cpp @@ -2,7 +2,7 @@ * This file is part of the GROMACS molecular simulation package. * * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team. - * Copyright (c) 2019,2020, by the GROMACS development team, led by + * Copyright (c) 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. @@ -39,6 +39,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/simd/simd.h" #include "gromacs/utility/basedefinitions.h" diff --git a/src/gromacs/simd/tests/simd_math.cpp b/src/gromacs/simd/tests/simd_math.cpp index 3c31a53065..463790cb47 100644 --- a/src/gromacs/simd/tests/simd_math.cpp +++ b/src/gromacs/simd/tests/simd_math.cpp @@ -45,6 +45,7 @@ #include #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/options/basicoptions.h" #include "gromacs/simd/simd.h" diff --git a/src/gromacs/tables/tests/splinetable.cpp b/src/gromacs/tables/tests/splinetable.cpp index 8c8af207e0..dd0d8ecb3a 100644 --- a/src/gromacs/tables/tests/splinetable.cpp +++ b/src/gromacs/tables/tests/splinetable.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2015,2016,2017,2018,2019,2020,2021, 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. @@ -49,6 +49,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/options/basicoptions.h" #include "gromacs/options/ioptionscontainer.h" diff --git a/src/gromacs/trajectoryanalysis/modules/angle.cpp b/src/gromacs/trajectoryanalysis/modules/angle.cpp index b3da74cee4..19e8b0db05 100644 --- a/src/gromacs/trajectoryanalysis/modules/angle.cpp +++ b/src/gromacs/trajectoryanalysis/modules/angle.cpp @@ -53,6 +53,7 @@ #include "gromacs/analysisdata/modules/average.h" #include "gromacs/analysisdata/modules/histogram.h" #include "gromacs/analysisdata/modules/plot.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/options/basicoptions.h" diff --git a/src/gromacs/trajectoryanalysis/modules/rdf.cpp b/src/gromacs/trajectoryanalysis/modules/rdf.cpp index caff7b2e05..9185281a54 100644 --- a/src/gromacs/trajectoryanalysis/modules/rdf.cpp +++ b/src/gromacs/trajectoryanalysis/modules/rdf.cpp @@ -58,6 +58,7 @@ #include "gromacs/analysisdata/modules/histogram.h" #include "gromacs/analysisdata/modules/plot.h" #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/options/basicoptions.h" diff --git a/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp b/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp index 5e8482fd0b..c359f8bd67 100644 --- a/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp +++ b/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp @@ -48,6 +48,7 @@ #include #include "gromacs/math/functions.h" +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp b/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp index af7b2c8460..d860414771 100644 --- a/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp +++ b/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp @@ -48,6 +48,7 @@ #include +#include "gromacs/math/units.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/pbcutil/pbc.h" -- 2.22.0