Move Ewald splitting-related code to ewald-utils

This code used to be under gromacs/math, but it is an Ewald-only
functionality, so it belongs to the Ewald module.

Change-Id: Ib2d7def243a88b09f328a8ea1bafe27dd7a783d5

diff --git a/src/gromacs/math/calculate-ewald-splitting-coefficient.cpp b/src/gromacs/ewald/ewald-utils.cpp
similarity index 96%
rename from src/gromacs/math/calculate-ewald-splitting-coefficient.cpp
rename to src/gromacs/ewald/ewald-utils.cpp
index d653d9ffea553f1bb394a74795ab952b9e9046fe..5bab76eadc297d6b1357ae34e263cde237ff039a 100644 (file)
--- a/src/gromacs/math/calculate-ewald-splitting-coefficient.cpp
+++ b/src/gromacs/ewald/ewald-utils.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, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017, 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.
@@ -36,7 +36,7 @@
  */
 #include "gmxpre.h"
 
-#include "calculate-ewald-splitting-coefficient.h"
+#include "ewald-utils.h"
 
 #include <cmath>
 

diff --git a/src/gromacs/math/calculate-ewald-splitting-coefficient.h b/src/gromacs/ewald/ewald-utils.h
similarity index 91%
rename from src/gromacs/math/calculate-ewald-splitting-coefficient.h
rename to src/gromacs/ewald/ewald-utils.h
index 47ebb894914ec7fa8c5106e5302bcfc71c74bef6..078e1ef2d5fd0b18c54b4bdc5ad836e17e19d9c9 100644 (file)
--- a/src/gromacs/math/calculate-ewald-splitting-coefficient.h
+++ b/src/gromacs/ewald/ewald-utils.h
@@ -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, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2017, 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.
@@ -34,7 +34,7 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-/*! \file
+/*! \libinternal \file
  *
  * \brief Declares functions for computing Ewald splitting coefficients
  *
@@ -42,17 +42,14 @@
  * are used many parts of Gromacs.
  *
  * \author Mark Abraham <mark.j.abraham@gmail.com>
- * \inpublicapi
+ * \inlibraryapi
+ * \ingroup module_ewald
  */
-#ifndef GMX_MATH_CALCULATE_EWALD_SPLITTING_COEFFICIENT_H
-#define GMX_MATH_CALCULATE_EWALD_SPLITTING_COEFFICIENT_H
+#ifndef GMX_EWALD_UTILS_H
+#define GMX_EWALD_UTILS_H
 
 #include "gromacs/utility/real.h"
 
-#ifdef __cplusplus
-extern "C" {
-#endif
-
 /*! \brief Computes the Ewald splitting coefficient for Coulomb
  *
  * Returns a value of beta that satisfies rtol > erfc(beta * rc)
@@ -83,8 +80,4 @@ calc_ewaldcoeff_q(real rc, real rtol);
 real
 calc_ewaldcoeff_lj(real rc, real rtol);
 
-#ifdef __cplusplus
-}
-#endif
-
 #endif

diff --git a/src/gromacs/gmxana/gmx_pme_error.cpp b/src/gromacs/gmxana/gmx_pme_error.cpp
index b6d461196b664664a304b546adcf213aa2eae677..e854b1023b4c2f7b44276f4088232c2448ce56f5 100644 (file)
--- a/src/gromacs/gmxana/gmx_pme_error.cpp
+++ b/src/gromacs/gmxana/gmx_pme_error.cpp
@@ -41,13 +41,13 @@
 #include <algorithm>
 
 #include "gromacs/commandline/pargs.h"
+#include "gromacs/ewald/ewald-utils.h"
 #include "gromacs/ewald/pme.h"
 #include "gromacs/fft/calcgrid.h"
 #include "gromacs/fileio/checkpoint.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxlib/network.h"
-#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/math/CMakeLists.txt b/src/gromacs/math/CMakeLists.txt
index e57c053241a1f4a10cd3054ef715922c8ad3da20..652265bdd8d4cc970f6267674ab391bfcb409c16 100644 (file)
--- a/src/gromacs/math/CMakeLists.txt
+++ b/src/gromacs/math/CMakeLists.txt
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+# Copyright (c) 2013,2014,2015,2016,2017, 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.
@@ -37,7 +37,6 @@ set(LIBGROMACS_SOURCES ${LIBGROMACS_SOURCES} ${MATH_SOURCES} PARENT_SCOPE)
 
 gmx_install_headers(
     3dtransforms.h
-    calculate-ewald-splitting-coefficient.h
     do_fit.h
     functions.h
     gmxcomplex.h

diff --git a/src/gromacs/mdlib/calc_verletbuf.cpp b/src/gromacs/mdlib/calc_verletbuf.cpp
index 5a5e8be919f43c1eaa54873ea28185d28863184a..e62e878ea2a86376c094b9984ecb2772cf3f3111 100644 (file)
--- a/src/gromacs/mdlib/calc_verletbuf.cpp
+++ b/src/gromacs/mdlib/calc_verletbuf.cpp
@@ -43,7 +43,7 @@
 
 #include <algorithm>
 
-#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
+#include "gromacs/ewald/ewald-utils.h"
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 51860daaa8fae62525eeb86d3214b32bb2335179..2c83a8f5de639557ef3df49eb72ca06969de36c2 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -52,6 +52,7 @@
 #include "gromacs/domdec/domdec.h"
 #include "gromacs/domdec/domdec_struct.h"
 #include "gromacs/ewald/ewald.h"
+#include "gromacs/ewald/ewald-utils.h"
 #include "gromacs/fileio/filetypes.h"
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nonbonded/nonbonded.h"
@@ -59,7 +60,6 @@
 #include "gromacs/hardware/detecthardware.h"
 #include "gromacs/listed-forces/manage-threading.h"
 #include "gromacs/listed-forces/pairs.h"
-#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"

diff --git a/src/programs/mdrun/runner.cpp b/src/programs/mdrun/runner.cpp
index 745af6c2e3fded65f98a2fae7f730949c4b64d85..5d9fc68f3be9a16dd0beb3511f074f82dd33dccb 100644 (file)
--- a/src/programs/mdrun/runner.cpp
+++ b/src/programs/mdrun/runner.cpp
@@ -57,6 +57,7 @@
 #include "gromacs/commandline/filenm.h"
 #include "gromacs/domdec/domdec.h"
 #include "gromacs/domdec/domdec_struct.h"
+#include "gromacs/ewald/ewald-utils.h"
 #include "gromacs/ewald/pme.h"
 #include "gromacs/fileio/checkpoint.h"
 #include "gromacs/fileio/oenv.h"
@@ -68,7 +69,6 @@
 #include "gromacs/hardware/printhardware.h"
 #include "gromacs/listed-forces/disre.h"
 #include "gromacs/listed-forces/orires.h"
-#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
 #include "gromacs/math/functions.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"