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.

diff --git a/api/legacy/include/gromacs/math/units.h b/api/legacy/include/gromacs/math/units.h
index cb9686108a2eca89ddd6cd96b3535ea5bd3ef78a..c0cde6fb11fb0c35f3f51bcc8851756696fd27cc 100644 (file)
--- 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 e94f15425cf473a54c43e241ed652e59503820b3..a4c40e949677662777514c9324390953645e9ed3 100644 (file)
--- a/api/legacy/include/gromacs/math/utilities.h
+++ b/api/legacy/include/gromacs/math/utilities.h
@@ -43,47 +43,6 @@
 
 #include <cmath>
 
-#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 1206622f1d86090713380d0b46ed47b074619a4e..636f724c8c4f7881b3c1e4acdebe9a0cfd69abe4 100644 (file)
--- 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 6efa4d960c2661c4ca3f3c80775ea76a0200ef84..38bfa5c59188fa36110cab83daab532af9ec096c 100644 (file)
--- 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 8552f619140af06966c1ec4068272c7474156c53..d4c9de8e34599f0980ff97637a46a4d1f06979e9 100644 (file)
--- 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 09dc3998fb67f01018a761d46d0a24e4a835a2bd..c428a5654a85e188f48234e2ccdb286c71c42439 100644 (file)
--- 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 <algorithm>
 
+#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 2d5df0a975f0b836d017a149703e017d6a083636..3de2fddbcd1b28b7346a751bbf882b95fa727924 100644 (file)
--- a/src/gromacs/fileio/pdbio.cpp
+++ b/src/gromacs/fileio/pdbio.cpp
@@ -48,6 +48,7 @@
 #include <string>
 
 #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 9c673e2b5a4dc4ba81a182c009af79c18754ff86..6bae98b5599a0f5af104622f6ecbe2e56368a6aa 100644 (file)
--- 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 4e29049cacc41bbd4ffcd9cc00825bede2d702c6..b47090c5012062d8de4ea68c85a984eb668d71a4 100644 (file)
--- 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 91a13111ab4111388300f49429062dbf9c3f2753..98f2c4ef9771b563cc9e62f49f7a1f169a1d6026 100644 (file)
--- 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 b6484286149ee4804d25999956d49575f2859b62..c52eb19edbc4e2550e758717a9e7e5a5f01f44b2 100644 (file)
--- 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 27714d884997d3904a552af6e00fe2d7ccf22d20..6b157f347477bc0fe8bde5ac325374314a33cf62 100644 (file)
--- 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 f4d013df6b94f4523ea85eb587d323ab904c2e72..973aed745fa73ed02dbbbc82abd050591562af81 100644 (file)
--- 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 7fff4051b4ac961777cad67f1800b6e1f0d29aa0..ae2563b5756625d423a55806f1b74fe9a8792fc6 100644 (file)
--- 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 5500736cc9b637414d7a9f9e79d9eb61e10618f5..e8b95b1a3b53ee92121cd43d6eabe2bd3e9cd9e1 100644 (file)
--- 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 9c0b2413954971573070eaa57feaadaec1f7b33d..d28fb68d1e7fe1c17718a3f45ffe79fadc119373 100644 (file)
--- 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 f225eb1bad62951122b9ef3ad2f070575e4eb9d1..618e47a4601d46c3422db84056676f4e3829bf5b 100644 (file)
--- 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 3a02b9f1a69a5070bb0786d17ce3edf0302f0b22..f0e0857ccd9b0f497ad0f0548b7ab986d361818b 100644 (file)
--- 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 d6502e69e5d3e352516afec1d56c974916206166..32083d0077b049a2a4dc946fa02ce05848fbaf2f 100644 (file)
--- 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 ae27bba1970d95c76b69b9afb55877e73adf7d3d..57930776ceb9b0241e3bf459d73845cfba4dde46 100644 (file)
--- 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 52a82a0cf176047a0b07ecb1a5054154c68585a7..728a58fbceaf1f174c15a4062a9d167d03e712dc 100644 (file)
--- 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 1cd80dd499c06cdf0661fab20bdbaa45c300f728..233f217e944b25f0340ff3203e75b8d4a7a79fbe 100644 (file)
--- 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 697777768e6b2e6ca3464c8dc7e08c0f48bf8423..6f66fd5a2ad437401dd8fead2a65fa76bf58e5da 100644 (file)
--- 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 91031710d18d8b000cb4616b3cb21e5823934ba2..1cbf6381d535ba9fb32ab9917f9dcfddbbed01fc 100644 (file)
--- 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 bc4010f6946d9fc8cf37d19a722aaf6bcebfe132..8db06a4e2a9ca634ffc1cf56f44d6885bdc1dff7 100644 (file)
--- 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 62e8c6b19178021fed418090f01e6c33317906a3..eec1e75386973c331bd110e37f199fff6c58b422 100644 (file)
--- 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 55bc9429551b1a0453a9e2244341e5df9ec66891..8f80c794af3abc7f95e5c6e59a412e41c9db102e 100644 (file)
--- 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 b1870d74d7ee554ed80de35b5657610cc84998dc..67f17ada1fc80b49406d75864ae5f95855e2bf53 100644 (file)
--- 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 ef9f9f32b7952018612b1159ddca4b1fd3db7a83..6cc985536a6b9d60d0720ba8d3e66daffbffb0f5 100644 (file)
--- 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 4821f8713ce0746cb7b9145147feb7073586ba90..66a5ca31e53ac3a5a6904ba31e17fde2da1f80e5 100644 (file)
--- 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 c98474e60db468ae203f33c564c49ff518ce92d3..53bd6f354c37c77d452edb6980ac0f0668c00f3e 100644 (file)
--- 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 d214c9b689f4ebc4cc7e805f8f11fa69b72ca1b5..dd3559438a25e61af7f04a010c2c19ebe81b413e 100644 (file)
--- 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 db8b99db426c8122d939c6a96ce356f304cfba1e..7269a47b0a64d4e0900af6f2c4a0a66224ed4cbe 100644 (file)
--- 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 <intrin.h> // _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 66ae8d6f970fef8fadd26c6f8767fea096dc8e68..74ccf9aeb41779388eba378739c2e34be9c0e135 100644 (file)
--- 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 b3d69670a42f8923e301f05914a8c42993d2a9bd..f2fa71d3bbbf887f900c740c413f77d8ecc67ec8 100644 (file)
--- 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 3ffbcb4a1dcb7efde94e634e2d5f8e176917a621..0d7b2c496a7efa3ff77c821b9559a94b19054cfd 100644 (file)
--- 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 bd2e21def19b6c8ae51a93e23285517da969fc83..c15d4efef54cdf423c78c1c563ad61a9d3a68a5e 100644 (file)
--- a/src/gromacs/mdlib/perf_est.cpp
+++ b/src/gromacs/mdlib/perf_est.cpp
@@ -42,6 +42,7 @@
 #include <cmath>
 
 #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 0079d0f6391f0e3843127f88b12261b5c3877312..2b9942a1f4802846300ca63c68db6a1a68837a51 100644 (file)
--- 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 32d03cc88260669bb4feb076a9dad7d6adc2f76e..90bec691ab707ddfdcd06bc964073520e2666a81 100644 (file)
--- a/src/gromacs/nbnxm/benchmark/bench_setup.cpp
+++ b/src/gromacs/nbnxm/benchmark/bench_setup.cpp
@@ -48,6 +48,7 @@
 #include <optional>
 
 #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 6f90d0069425dc0fffb5fbe8c3a2f88083c4069a..2b5a29778eacdb98b1bbd1eb9324f9c51b402a0c 100644 (file)
--- 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 6bbef2c32f2ab688732b338f9bdf69a7bfad0fbf..8fa8d6797a9fdfd52d7f2395b807227e601ee223 100644 (file)
--- 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 <algorithm>
 
 #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 9d6f7a2b73f40fb92defbfee91e07c0aabde30f1..0f220d3d91d780c5d1990510f86083d41a8c9c93 100644 (file)
--- 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 c255c8d1904cac24aa141ce8c59f08f81faebcd1..20abd248b9b24a4610f5c71493df2dafbf167b54 100644 (file)
--- 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 ec15584183734e56c41747955a56d39e97b921ba..c4985a8f80ef618dd92193f5a8ec83e7edbfc7e7 100644 (file)
--- 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 048386b148d573350e587da53145acecbcd011d3..d83f5a6d2682e00c9ca8c61ffad83b5b4e5cbf20 100644 (file)
--- 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 <gtest/gtest.h>
 
+#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 2c786ab4f4c3dfa4c1a723f53f31ebe1925ee981..1395b3ae67224893f44cbe2a31828149dce05b15 100644 (file)
--- 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 <cmath>
 
+#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 c60c1e58f5ee4c201576548f0562dc725cb0dea8..e3c1bf9ebc117e9213d87de4571dd17f3ff167e9 100644 (file)
--- 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 <vector>
 
+#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 57d2c9c710316e454480970203f8ab63584c9680..dc5d157b1adf3be4df1fea0804ae4a478b33a5ac 100644 (file)
--- 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 <array>
 
+#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 3c31a53065fc3fb0440d7e2a8893bc67f4573e0f..463790cb4773971be4d6f8b70f36d767e752d73f 100644 (file)
--- a/src/gromacs/simd/tests/simd_math.cpp
+++ b/src/gromacs/simd/tests/simd_math.cpp
@@ -45,6 +45,7 @@
 #include <utility>
 #include <vector>
 
+#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 8c8af207e04de2ede082f7d7ccf3b37ffc195ef4..dd0d8ecb3af367d9c7ef17b34177e7e9c31fb1f5 100644 (file)
--- 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 <gtest/gtest.h>
 
+#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 b3da74cee41510c2460a086acaa0ce7c44cc65ff..19e8b0db0514e685246e34465836dd72526c3b72 100644 (file)
--- 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 caff7b2e05e57615f36e9504fadd4f6fb26c68b7..9185281a54f84e4fb5ac09fd82e66fa124453c94 100644 (file)
--- 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 5e8482fd0bdf81ebfbf904c054476dfabbe96ea9..c359f8bd67250354549b8d2a364acef122adbf58 100644 (file)
--- a/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp
+++ b/src/gromacs/trajectoryanalysis/modules/surfacearea.cpp
@@ -48,6 +48,7 @@
 #include <vector>
 
 #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 af7b2c846078b4479202c1ccb8f4fb0844cb7454..d860414771b9310e6380adedb766f344b278c72a 100644 (file)
--- a/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp
+++ b/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp
@@ -48,6 +48,7 @@
 
 #include <gtest/gtest.h>
 
+#include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"