"File that contains suppressions for the memory checker")
include(CTest)
+# Variables that accumulate stuff influencing the installed headers
+set(INSTALLED_HEADER_INCLUDE_DIRS "")
+set(INSTALLED_HEADER_DEFINITIONS "")
+
########################################################################
# Check and warn if cache generated on a different host is being reused
########################################################################
endif()
-
-set(PKG_CFLAGS "")
if(GMX_DOUBLE)
add_definitions(-DGMX_DOUBLE)
- set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
+ list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE")
endif()
if(GMX_SOFTWARE_INVSQRT)
- set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
+ list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_SOFTWARE_INVSQRT")
endif()
if(WIN32 AND NOT CYGWIN)
set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
endif()
-set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
########################################################################
# Specify install locations
# These variables are used internally to provide a central location for
# customizing the install locations.
-set(LIB_INSTALL_DIR ${GMX_LIB_INSTALL_DIR})
-set(BIN_INSTALL_DIR bin)
-set(DATA_INSTALL_DIR share/${GMX_DATA_INSTALL_DIR})
-set(MAN_INSTALL_DIR share/man)
-set(INCL_INSTALL_DIR include)
+set(LIB_INSTALL_DIR ${GMX_LIB_INSTALL_DIR})
+set(BIN_INSTALL_DIR bin)
+set(DATA_INSTALL_DIR share/${GMX_DATA_INSTALL_DIR})
+set(MAN_INSTALL_DIR share/man)
+# If the nesting level wrt. the installation root is changed,
+# gromacs-config.cmake.cmakein needs to be adapted.
+set(CMAKE_INSTALL_DIR share/cmake)
+# TODO: Make GMXRC adapt if this is changed
+set(PKGCONFIG_INSTALL_DIR ${LIB_INSTALL_DIR}/pkgconfig)
+set(INCL_INSTALL_DIR include)
# These variables get written into config.h for use in finding the data
# directories.
set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
+list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR})
+
# Binary and library suffix options
include(gmxManageSuffixes)
if(GMX_EXTERNAL_BOOST)
include_directories(${Boost_INCLUDE_DIRS})
- set(PKG_CFLAGS "${PKG_CFLAGS} -I${Boost_INCLUDE_DIRS}")
+ list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${Boost_INCLUDE_DIRS})
else()
include_directories(BEFORE ${CMAKE_SOURCE_DIR}/src/external/boost)
+ list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${INCL_INSTALL_DIR}/gromacs/external/boost)
+ list(APPEND INSTALLED_HEADED_DEFINITIONS "-DBOOST_NO_TYPEID")
# typeid not supported for minimal internal version
# (would add significant amount of code)
add_definitions(-DBOOST_NO_TYPEID)
- # TODO: Propagate the above settings to the installed CMakeFiles.txt template
- # (from share/template/)
- set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
if (NOT GMX_BUILD_MDRUN_ONLY)
install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
endif()
set(GMX_LIB_MPI 1)
- set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_LIB_MPI")
endif()
#this combination segfaults (illegal passing of file handles)
message(FATAL_ERROR "Static system libraries requested, and shared Gromacs libraries requested.")
endif()
- add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
- set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
+ # Visibility not yet implemented
+ # add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
+ # set(PKG_CFLAGS "$PKG_CFLAGS -DUSE_VISIBILITY -DTMPI_USE_VISIBILITY")
endif()
IF (GMX_PREFER_STATIC_LIBS)
message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
endif()
else()
+ if ("${GMX_LIBS_SUFFIX}" MATCHES "^_mdrun")
+ message(FATAL_ERROR "Library suffix (GMX_LIBS_SUFFIX) cannot start with '_mdrun', as that is reserved for internal use")
+ endif()
gmx_check_if_changed(SUFFIXES_CHANGED
GMX_DEFAULT_SUFFIX GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
if (SUFFIXES_CHANGED)
Getting started
===============
-\todo
-Describe how to link against \Gromacs (pkg-config, FindGromacs.cmake, etc.)
-
The \Gromacs library (`libgromacs`) provides a few different alternatives for
using it. These are listed here from the highest level of abstraction to the
low-level functions.
`gmx-developers` mailing list, or contribute the necessary changes on
http://gerrit.gromacs.org/.
+Linking against `libgromacs`
+============================
+
+\Gromacs is a bit picky on how the headers need to be used: depending on
+compilation options used for \Gromacs, some preprocessor defines may need to be
+set, the required include path may also depend on compilation options, and some
+extra libraries may need to be linked. You will also likely need to use the
+same compiler (or sufficiently similar one that uses the same standard library)
+that was used to compile \Gromacs.
+
+To manage this more easily, \Gromacs provides two mechanisms for getting the
+correct flags for compilation and linking against the \Gromacs library:
+ - `pkg-config`: \Gromacs installs `libgromacs.pc` file (suffixed with the
+ library suffix) for use with `pkg-config` if that is present on the system.
+ Sourcing `GMXRC` adjusts the `pkg-config` search path such that these files
+ are found automatically.
+ See `Makefile.pkg` installed with the analysis template for one example of
+ how to use it (to use it with a differently suffixed \Gromacs, just replace
+ `libgromacs` with `libgromacs`<em>_suffix</em> in the `pkg-config` calls).
+ - CMake package configuration files and a find module that allow
+ `find_package(GROMACS)` to work. See below for details about how to use
+ this in CMake. Sourcing `GMXRC` sets an environment variable that allows
+ CMake to find the configuration file automatically.
+ See `CMakeLists.txt` installed with the analysis template for one example of
+ how to use it.
+
+These mechanisms are currently provided on a best-effort basis, but are not
+routinely tested on a wide range of configurations. Please report any issues
+with details of how \Gromacs was built so that the mechanism can be improved.
+Known issues:
+ - `pkg-config` files are not relocatable, i.e., they hard-code the
+ installation prefix as an absolute path.
+ - Installing both static and shared libraries with the same suffix to the same
+ installation prefix is guaranteed to work only if both are built with
+ exactly the same configuration options (except for `BUILD_SHARED_LIBS`) from
+ exactly the same version. There are several files that are shared between
+ the installations in such a case, and the latter installation will overwrite
+ those from the former.
+ - Further, if both static and shared libraries have been installed in the past
+ to a prefix, then future installations to the same prefix should also
+ install both static and shared libraries. Otherwise, some obsolete CMake
+ package configuration files will be left behind which can lead to finding
+ the old library. Alternatively, you can delete `share/cmake/` from the
+ installation directory before doing the install.
+ - If a mechanism other than the CMake-generated `install` target is used to
+ install \Gromacs over an existing installation, and the build type (e.g.,
+ Release vs.\ Debug) does not match what was previously installed, some
+ obsolete CMake import target definition files are left behind in
+ `share/cmake/`, and may cause failures whey trying to use the package
+ configuration files.
+ - If \Gromacs is built with `GMX_BUILD_OWN_FFTW=ON`, the CMake-generated
+ import definitions for `libgromacs` reference a `gmxfftw` target that was
+ used in the build to reference the `fftw` library. As this library only
+ exists in the \Gromacs build tree, and the CMake machinery does not write
+ any import definitions for it anywhere, linking will fail with errors about
+ not being able to find a `gmxfftw` library. So the CMake package
+ configuration files can only be used with `GMX_BUILD_OWN_FFTW=OFF`.
+
+CMake `find_package(GROMACS)` details
+-------------------------------------
+
+The CMake machinery to support `find_package(GROMACS)` has two parts: a
+`FindGROMACS.cmake` find module (found in `share/gromacs/template/cmake/` in
+the installation and `share/template/cmake/` in the source tree), and actual
+package configuration files (`gromacs-config.cmake` and supporting files
+installed to `share/cmake/` from input files in `src/gromacs/`).
+
+`FindGROMACS.cmake` is a simple wrapper over the package configuration files,
+providing a somewhat more convenient interface to the machinery that supports
+multiple suffixed \Gromacs installations in the same installation prefix (see
+`GROMACS_SUFFIX` variable below). This file is intended to be version-agnostic
+and remain both forward- and backward-compatible even between major \Gromacs
+releases. All version-specific information and the actual details about the
+compilation and linking settings is in the package configuration files.
+Build systems willing to utilize `FindGROMACS.cmake` can create a local copy of
+it and use it like it is used in the installed
+`share/gromacs/template/CMakeLists.txt`.
+The package configuration files can also be used directly if desired, bypassing
+`FindGROMACS.cmake`.
+
+Input options for influencing what to find:
+
+<dl>
+<dt>`GROMACS_SUFFIX` (only for `FindGROMACS.cmake`)</dt>
+<dd>This CMake variable can be set before calling `find_package(GROMACS)` to
+specify the \Gromacs suffix to search for. If not set, an unsuffixed version
+is searched for. If using the package configuration files directly, the suffix
+must be set using `find_package(GROMACS NAMES gromacs<suffix>)`.</dd>
+<dt>`GROMACS_PREFER_STATIC`</dt>
+<dd>This CMake variable can be set before calling `find_package(GROMACS)` to
+specify whether static or shared libraries are preferred if both are available.
+It does not affect which \Gromacs installation is chosen, but if that
+installation has both static and shared libraries available (installed from two
+different builds with the same suffix), then this chooses the library to be
+returned in `GROMACS_LIBRARIES`.</dd>
+<dt>`GROMACS_DIR`</dt>
+<dd>This CMake (cache) variable is a standard mechanism provided by
+`find_package`, and can be used to specify a hint where to search for \Gromacs.
+Also `CMAKE_PREFIX_PATH` can be used for this purpose; see CMake documentation
+for `find_package` for more details.
+`GROMACS_DIR` can also be set as an environment variable, and this is done by
+`GMXRC`.</dd>
+</dl>
+
+Output variables that specify how the found `libgromacs` and header should be
+used:
+
+<dl>
+<dt>`GROMACS_INCLUDE_DIRS`</dt>
+<dd>List of include directories necessary to compile against the \Gromacs
+headers. Currently, this includes the path to \Gromacs headers, as well as the
+path to Boost headers that were used to compile \Gromacs.</dd>
+<dt>`GROMACS_LIBRARIES`</dt>
+<dd>List of libraries to link with to link against \Gromacs.
+Under the hood, this uses imported CMake targets to represent `libgromacs`.</dd>
+<dt>`GROMACS_DEFINITIONS`</dt>
+<dd>List of compile definitions (with `-D` in front) that are required to
+compile the \Gromacs headers.</dd>
+<dt>`GROMACS_IS_DOUBLE`</dt>
+<dd>Whether the found \Gromacs was compiled in double precision.</dd>
+</dl>
+
+Declared macros/functions that can be used for checking for correctness of some
+settings:
+
+<dl>
+<dt>`gromacs_check_double(GMX_DOUBLE)`</dt>
+<dd>Checks that the found \Gromacs is in the expected precision.
+The parameter `GMX_DOUBLE` should be the name of a cache variable that
+specified whether double-precision was requested.</dd>
+<dt>`gromacs_check_compiler(LANG)`<dt>
+<dd>Checks that the found \Gromacs was compiled with the same compiler
+that is used by the current CMake system.
+Currently only `LANG=CXX` is supported.</dd>
+</dl>
+
Notes on \Gromacs API
=====================
is determined by CMake.
The name of the directory can be changed using `GMX_LIB_INSTALL_DIR` CMake
variable.
+`lib/pkgconfig/`
+ : Information about the installed `libgromacs` library for `pkg-config` is
+ installed here. The `lib/` part adapts to the installation location of the
+ libraries. The installed files contain the installation prefix as absolute
+ paths.
+`share/cmake/`
+ : CMake package configuration files are installed here.
`share/gromacs/`
: Various data files and some documentation go here.
The `gromacs` part can be changed using `GMX_DATA_INSTALL_DIR`. Using this
GMXLDLIB=${GMXPREFIX}/@LIB_INSTALL_DIR@
GMXMAN=${GMXPREFIX}/@MAN_INSTALL_DIR@
GMXDATA=${GMXPREFIX}/@DATA_INSTALL_DIR@
+GROMACS_DIR=${GMXPREFIX}
LD_LIBRARY_PATH=${GMXLDLIB}${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}
PKG_CONFIG_PATH=${GMXLDLIB}/pkgconfig${PKG_CONFIG_PATH:+:}${PKG_CONFIG_PATH}
MANPATH=${GMXMAN}:${MANPATH}
# export should be separate, so /bin/sh understands it
-export GMXBIN GMXLDLIB GMXMAN GMXDATA LD_LIBRARY_PATH PATH MANPATH PKG_CONFIG_PATH
+export GMXBIN GMXLDLIB GMXMAN GMXDATA LD_LIBRARY_PATH PATH MANPATH
+export PKG_CONFIG_PATH GROMACS_DIR
IFS="$old_IFS"
unset old_IFS
setenv GMXLDLIB ${GMXPREFIX}/@LIB_INSTALL_DIR@
setenv GMXMAN ${GMXPREFIX}/@MAN_INSTALL_DIR@
setenv GMXDATA ${GMXPREFIX}/@DATA_INSTALL_DIR@
+setenv GROMACS_DIR ${GMXPREFIX}
#make them begin with :
if ($?LD_LIBRARY_PATH) setenv LD_LIBRARY_PATH ":${LD_LIBRARY_PATH}"
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2011,2012, by the GROMACS development team, led by
+# Copyright (c) 2011,2012,2014, 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.
DESTINATION ${DATA_INSTALL_DIR}/template
COMPONENT development)
-configure_file(${CMAKE_CURRENT_SOURCE_DIR}/cmake/FindGROMACS.cmakein
- ${CMAKE_CURRENT_BINARY_DIR}/cmake/FindGROMACS.cmake @ONLY)
-
-install(FILES ${CMAKE_CURRENT_BINARY_DIR}/cmake/FindGROMACS.cmake
+install(FILES cmake/FindGROMACS.cmake
DESTINATION ${DATA_INSTALL_DIR}/template/cmake
COMPONENT development)
-
-cmake_minimum_required(VERSION 2.8)
+cmake_minimum_required(VERSION 2.8.8)
-project(template)
+project(template CXX)
-# Cmake modules/macros are in a subdirectory to keep this file cleaner
-set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
-
-if(NOT CMAKE_BUILD_TYPE)
+if (NOT CMAKE_BUILD_TYPE)
set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
-endif(NOT CMAKE_BUILD_TYPE)
+endif()
-option(GMX_DOUBLE "Use double precision" OFF)
+# CMake modules are in a subdirectory to keep this file cleaner
+list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
-########################################################################
-# Fix stupid flags on MSVC
-########################################################################
-IF(CMAKE_GENERATOR MATCHES "Visual Studio")
- STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
- SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
- STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
- SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
-ENDIF(CMAKE_GENERATOR MATCHES "Visual Studio")
-
-########################################################################
-# Basic system tests (standard libraries, headers, functions, types) #
-########################################################################
-
-if (GMX_DOUBLE)
- set(LIBGROMACS "libgromacs_d")
-else(GMX_DOUBLE)
- set(LIBGROMACS "libgromacs")
-endif(GMX_DOUBLE)
-
-FIND_PACKAGE(GROMACS COMPONENTS ${LIBGROMACS} REQUIRED)
-message("GROMACS version ${GROMACS_VERSION_STRING} found")
-if ("${GROMACS_VERSION_STRING}" VERSION_LESS "5.0")
- message(FATAL_ERROR "This template works with GROMACS 5.0 (and possibly later versions)")
+# In principle, this could be deduced from GROMACS_IS_DOUBLE returned by
+# find_package(GROMACS) based on the suffix alone, but it is clearer that the
+# user explicitly sets what they want to get, and then need to provide a suffix
+# to match.
+option(GMX_DOUBLE "Use double precision" OFF)
+set(GMX_SUFFIX "" CACHE STRING "Suffix for the GROMACS installation to use (empty for default)")
+
+# This does not allow for a non-suffixed double-precision libgromacs, but
+# that should be rare enough for demonstration purposes.
+if (GMX_DOUBLE AND NOT GMX_SUFFIX)
+ set(GROMACS_SUFFIX "_d")
+else()
+ set(GROMACS_SUFFIX ${GMX_SUFFIX})
endif()
-add_definitions( ${GROMACS_DEFINITIONS} )
-include_directories( ${GROMACS_INCLUDE_DIRS} )
+find_package(GROMACS 5.1 REQUIRED)
+gromacs_check_double(GMX_DOUBLE)
+gromacs_check_compiler(CXX)
+include_directories(${GROMACS_INCLUDE_DIRS})
+add_definitions(${GROMACS_DEFINITIONS})
+
+# Use static linking on MSVC
+if (CMAKE_GENERATOR MATCHES "Visual Studio")
+ string(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
+ set(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
+ string(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
+ set(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
+endif()
add_executable(template template.cpp)
target_link_libraries(template ${GROMACS_LIBRARIES})
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2014, 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.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+# This file should remain version-agnostic, with all things specific to a
+# particular GROMACS version remaining in the package configuration files.
+# This find module only provides some convenience functionality to manage the
+# suffixes etc.
+# That should allow using the same FindGROMACS.cmake file with multiple
+# different GROMACS installations on the same machine.
+
+# Propagate all flags passed to parent find_package() to the config call below.
+set(_gmx_find_args "")
+if (GROMACS_FIND_VERSION)
+ if (GROMACS_FIND_VERSION VERSION_LESS "5.1")
+ message(FATAL_ERROR
+ "This version of FindGROMACS.cmake requires GROMACS-provided "
+ "package configuration files, and only works to find "
+ "GROMACS 5.1 or later.")
+ endif()
+ list(APPEND _gmx_find_args ${GROMACS_FIND_VERSION})
+ if (GROMACS_FIND_VERSION_EXACT)
+ list(APPEND _gmx_find_args EXACT)
+ endif()
+endif()
+if (GROMACS_FIND_REQUIRED)
+ list(APPEND _gmx_find_args REQUIRED)
+endif()
+if (GROMACS_FIND_QUIETLY)
+ list(APPEND _gmx_find_args QUIET)
+endif()
+
+# Determine the actual name of the package configuration files.
+set(_gmx_pkg_name gromacs)
+if (DEFINED GROMACS_SUFFIX)
+ set(_gmx_pkg_name gromacs${GROMACS_SUFFIX})
+endif()
+# Delegate all the actual work to the package configuration files.
+# The CONFIGS option is not really necessary, but provides a bit better error
+# messages, since we actually know what the config file should be called.
+find_package(GROMACS ${_gmx_find_args} CONFIG
+ NAMES ${_gmx_pkg_name}
+ CONFIGS ${_gmx_pkg_name}-config.cmake)
+unset(_gmx_find_args)
+unset(_gmx_pkg_name)
+++ /dev/null
-#
-# This file is part of the GROMACS molecular simulation package.
-#
-# Copyright (c) 2009-2011, by the VOTCA Development Team (http://www.votca.org).
-# Copyright (c) 2012,2013,2014, 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.
-#
-# GROMACS is free software; you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public License
-# as published by the Free Software Foundation; either version 2.1
-# of the License, or (at your option) any later version.
-#
-# GROMACS is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
-# Lesser General Public License for more details.
-#
-# You should have received a copy of the GNU Lesser General Public
-# License along with GROMACS; if not, see
-# http://www.gnu.org/licenses, or write to the Free Software Foundation,
-# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at http://www.gromacs.org.
-#
-# To help us fund GROMACS development, we humbly ask that you cite
-# the research papers on the package. Check out http://www.gromacs.org.
-
-# - Finds parts of GROMACS
-# Find the native GROMACS components headers and libraries.
-#
-# GROMACS_INCLUDE_DIRS - where to find GROMACS headers.
-# GROMACS_LIBRARIES - List of libraries when used by GROMACS.
-# GROMACS_FOUND - True if all GROMACS components were found.
-# GROMACS_DEFINITIONS - Extra definies needed by GROMACS
-# GROMACS_PKG - The name of the pkg-config package needed
-# GROMACS_VERSION - GROMACS lib interface version
-# GROMACS_MAJOR_VERSION - GROMACS lib interface major version
-# GROMACS_MINOR_VERSION - GROMACS lib interface minor version
-# GROMACS_PATCH_LEVEL - GROMACS lib interface patch level
-# GROMACS_VERSION_STRING - GROMACS lib interface version string (e.g. "4.5.3")
-#
-
-find_package(PkgConfig)
-list(LENGTH GROMACS_FIND_COMPONENTS GROMACS_NUM_COMPONENTS_WANTED)
-if(${GROMACS_NUM_COMPONENTS_WANTED} LESS 1)
- message(FATAL_ERROR "find_package(GROMACS) needs to be supplied with the name of a GROMACS component for which it can search")
-elseif(${GROMACS_NUM_COMPONENTS_WANTED} GREATER 1)
- message(FATAL_ERROR "We only support finding one GROMACS component at this point, go and implement it ;-)")
-elseif(${GROMACS_FIND_COMPONENTS} MATCHES "^lib(gmx|gromacs)(_d)?$")
- set(GROMACS_PKG "${GROMACS_FIND_COMPONENTS}")
- string(REGEX REPLACE "^lib(.*)" "\\1" GROMACS_LIBRARY_NAME "${GROMACS_PKG}")
-else()
- message(FATAL_ERROR "We do not support finding ${GROMACS_FIND_COMPONENTS}, go and implement it ;-)")
-endif()
-
-if(GMX_DOUBLE AND NOT "${GROMACS_PKG}" MATCHES "_d$")
- message(FATAL_ERROR "GMX_DOUBLE was true, but I was asked to find ${GROMACS_PKG} (without _d at the end) - illogical!")
-endif(GMX_DOUBLE AND NOT "${GROMACS_PKG}" MATCHES "_d$")
-if(NOT GMX_DOUBLE AND "${GROMACS_PKG}" MATCHES "_d$")
- message(FATAL_ERROR "GMX_DOUBLE was false, but I was asked to find ${GROMACS_PKG} (with _d at the end) - illogical!")
-endif(NOT GMX_DOUBLE AND "${GROMACS_PKG}" MATCHES "_d$")
-
-pkg_check_modules(PC_GROMACS ${GROMACS_PKG})
-if (GMX_DOUBLE)
- list(APPEND GMX_DEFS "-DGMX_DOUBLE")
-endif(GMX_DOUBLE)
-if (PC_GROMACS_CFLAGS_OTHER)
- foreach(DEF ${PC_GROMACS_CFLAGS_OTHER})
- if (${DEF} MATCHES "^-D")
- list(APPEND GMX_DEFS ${DEF})
- endif (${DEF} MATCHES "^-D")
- endforeach(DEF)
- list(REMOVE_DUPLICATES GMX_DEFS)
-endif (PC_GROMACS_CFLAGS_OTHER)
-set(GROMACS_DEFINITIONS "${GMX_DEFS}" CACHE STRING "extra GROMACS definitions")
-
-find_library(GROMACS_LIBRARY NAMES ${GROMACS_LIBRARY_NAME}
- HINTS ${PC_GROMACS_LIBRARY_DIRS} @CMAKE_INSTALL_PREFIX@/@LIB_INSTALL_DIR@)
-if (GROMACS_LIBRARY)
- if("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a")
- if(PC_GROMACS_LIBRARIES)
- list(REMOVE_ITEM PC_GROMACS_LIBRARIES ${GROMACS_LIBRARY_NAME})
- foreach (LIB ${PC_GROMACS_LIBRARIES})
- find_library(GROMACS_${LIB} NAMES ${LIB}
- HINTS ${PC_GROMACS_LIBRARY_DIRS} @CMAKE_INSTALL_PREFIX@/@INCL_INSTALL_DIR@)
- list(APPEND GMX_DEP_LIBRARIES ${GROMACS_${LIB}})
- unset(GROMACS_${LIB} CACHE)
- endforeach(LIB)
- endif(PC_GROMACS_LIBRARIES)
- if(PC_GROMACS_CFLAGS_OTHER)
- foreach(LIB ${PC_GROMACS_CFLAGS_OTHER})
- if (${LIB} MATCHES "thread")
- find_package(Threads REQUIRED)
- list(APPEND GMX_DEP_LIBRARIES ${CMAKE_THREAD_LIBS_INIT})
- endif (${LIB} MATCHES "thread")
- endforeach(LIB)
- endif(PC_GROMACS_CFLAGS_OTHER)
- set(GROMACS_DEP_LIBRARIES "${GMX_DEP_LIBRARIES}" CACHE FILEPATH "GROMACS depency libs (only needed for static (.a) ${GROMACS_LIBRARY}")
- endif("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a")
- include(CheckLibraryExists)
- check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" GromacsVersion "" FOUND_GROMACS_VERSION)
- if(NOT FOUND_GROMACS_VERSION)
- message(FATAL_ERROR "Could not find GromacsVersion in ${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}, take look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. If you don't have pkg-config installed you will most likely have to set GROMACS_LIBRARY and GROMACS_DEP_LIBRARY by hand which sets the GROMACS lib and its depencies (e.g. -DGROMACS_LIBRARY='/path/to/libgmx.so' -DGROMACS_DEP_LIBRARIES='/path/to/libblas.so;/path/to/libm.so') !")
- endif(NOT FOUND_GROMACS_VERSION)
- check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" init_mtop "" FOUND_GROMACS_INIT_MTOP)
- if(NOT FOUND_GROMACS_INIT_MTOP)
- message(FATAL_ERROR "Could not find init_mtop in the GROMACS library, take look at the error message in ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log to find out what was going wrong. This most likely means that your GROMACS version is too old, we need at least GROMACS 4.0.7.")
- endif(NOT FOUND_GROMACS_INIT_MTOP)
- set(GROMACS_VERSION 40000)
- check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" output_env_done "" FOUND_GROMACS_OUTPUT_ENV_DONE)
- if(FOUND_GROMACS_OUTPUT_ENV_DONE)
- set(GROMACS_VERSION 40500)
- endif(FOUND_GROMACS_OUTPUT_ENV_DONE)
- check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" gmx_nonbonded_setup "" FOUND_GROMACS_GMX_NONBONDED_SETUP)
- if(FOUND_GROMACS_GMX_NONBONDED_SETUP)
- set(GROMACS_VERSION 40600)
- endif(FOUND_GROMACS_GMX_NONBONDED_SETUP)
- check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" init_domdec_vsites "" FOUND_GROMACS_INIT_DOMDEC_VSITES)
- if(FOUND_GROMACS_INIT_DOMDEC_VSITES)
- set(GROMACS_VERSION 50000)
- endif(FOUND_GROMACS_INIT_DOMDEC_VSITES)
- set(GROMACS_VERSION ${GROMACS_VERSION} CACHE STRING "GROMACS lib interface version")
-else(GROMACS_LIBRARY)
- set(GROMACS_VERSION 40500)
-endif (GROMACS_LIBRARY)
-
-math(EXPR GROMACS_MAJOR_VERSION "${GROMACS_VERSION} / 10000")
-math(EXPR GROMACS_MINOR_VERSION "${GROMACS_VERSION} / 100 % 100")
-math(EXPR GROMACS_PATCH_LEVEL "${GROMACS_VERSION} % 100")
-set(GROMACS_VERSION_STRING "${GROMACS_MAJOR_VERSION}.${GROMACS_MINOR_VERSION}.${GROMACS_PATCH_LEVEL}")
-
-if ("${GROMACS_PKG}" MATCHES "libgmx")
- if (${GROMACS_VERSION} EQUAL 40000)
- find_path(GROMACS_INCLUDE_DIR tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
- else(${GROMACS_VERSION} EQUAL 40000)
- find_path(GROMACS_INCLUDE_DIR gromacs/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
- endif(${GROMACS_VERSION} EQUAL 40000)
-elseif("${GROMACS_PKG}" MATCHES "libgromacs")
- find_path(GROMACS_INCLUDE_DIR gromacs/version.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
-endif("${GROMACS_PKG}" MATCHES "libgmx")
-
-set(GROMACS_LIBRARIES "${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" )
-set(GROMACS_INCLUDE_DIRS ${GROMACS_INCLUDE_DIR} )
-if (PC_GROMACS_INCLUDE_DIRS)
- list(APPEND GROMACS_INCLUDE_DIRS ${PC_GROMACS_INCLUDE_DIRS})
-endif(PC_GROMACS_INCLUDE_DIRS)
-
-include(FindPackageHandleStandardArgs)
-# handle the QUIETLY and REQUIRED arguments and set GROMACS_FOUND to TRUE
-# if all listed variables are TRUE
-find_package_handle_standard_args(GROMACS DEFAULT_MSG GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
-
-mark_as_advanced(GROMACS_INCLUDE_DIR GROMACS_LIBRARY GROMACS_DEFINITIONS GROMACS_PKG GROMACS_VERSION GROMACS_DEP_LIBRARIES)
# Only install the library in mdrun-only mode if it is actually necessary
# for the binary
if (NOT GMX_BUILD_MDRUN_ONLY OR BUILD_SHARED_LIBS)
- install(TARGETS libgromacs DESTINATION ${LIB_INSTALL_DIR} COMPONENT libraries)
+ install(TARGETS libgromacs
+ EXPORT libgromacs
+ DESTINATION ${LIB_INSTALL_DIR}
+ COMPONENT libraries)
endif()
if (NOT GMX_BUILD_MDRUN_ONLY)
- configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libgromacs.pc.cmakein
- ${CMAKE_CURRENT_BINARY_DIR}/libgromacs.pc @ONLY)
- install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libgromacs.pc
- DESTINATION ${LIB_INSTALL_DIR}/pkgconfig
- RENAME "libgromacs${GMX_LIBS_SUFFIX}.pc"
- COMPONENT development)
+ include(InstallLibInfo.cmake)
endif()
if (INSTALL_CUDART_LIB) #can be set manual by user
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2014, 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.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+function (do_pkgconfig)
+ set(PKG_CFLAGS "")
+ foreach (_dir ${INSTALLED_HEADER_INCLUDE_DIRS})
+ if (IS_ABSOLUTE ${_dir})
+ set(PKG_CFLAGS "${PKG_CFLAGS} -I${_dir}")
+ else()
+ set(PKG_CFLAGS "${PKG_CFLAGS} -I${CMAKE_INSTALL_PREFIX}/${_dir}")
+ endif()
+ endforeach()
+ if (INSTALLED_HEADER_DEFINITIONS)
+ foreach (_def ${INSTALLED_HEADER_DEFINITIONS})
+ set(PKG_CFLAGS "${PKG_CFLAGS} ${_def}")
+ endforeach()
+ endif()
+ set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
+
+ configure_file(libgromacs.pc.cmakein
+ libgromacs.pc @ONLY)
+ install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libgromacs.pc
+ DESTINATION ${PKGCONFIG_INSTALL_DIR}
+ RENAME "libgromacs${GMX_LIBS_SUFFIX}.pc"
+ COMPONENT development)
+endfunction()
+
+function (do_cmake_config)
+ # Remove -dev suffix and similar, since we need a numeric version.
+ # TODO: Make also the full version string available from somewhere.
+ string(REGEX REPLACE "-.*$" "" PACKAGE_VERSION ${PROJECT_VERSION})
+ # Install everything into a subdirectory, because
+ # 1. CMake expects things to be there for CMAKE_PREFIX_PATH to work, and
+ # 2. This nicely isolates files for different suffixes from each other.
+ set(CMAKE_PACKAGE_DIR ${CMAKE_INSTALL_DIR}/gromacs${GMX_LIBS_SUFFIX})
+
+ # Install import definitions that take care of the library locations and
+ # library dependencies.
+ set(EXPORT_FILE_NAME libgromacs.cmake)
+ if (NOT BUILD_SHARED_LIBS)
+ set(EXPORT_FILE_NAME libgromacs_static.cmake)
+ endif()
+ install(EXPORT libgromacs
+ FILE ${EXPORT_FILE_NAME}
+ DESTINATION ${CMAKE_PACKAGE_DIR}
+ COMPONENT libraries)
+
+ get_filename_component(GROMACS_CXX_COMPILER ${CMAKE_CXX_COMPILER} REALPATH)
+ configure_file(gromacs-config.cmake.cmakein
+ gromacs-config.cmake @ONLY)
+ configure_file(gromacs-config-version.cmake.cmakein
+ gromacs-config-version.cmake @ONLY)
+ # The configuration files are also installed with the suffix, even though
+ # the directory already contains the suffix. This allows simple
+ # find_package(GROMACS NAMES gromacs_d) to find them, without also
+ # specifying CONFIGS.
+ install(FILES ${CMAKE_CURRENT_BINARY_DIR}/gromacs-config.cmake
+ DESTINATION ${CMAKE_PACKAGE_DIR}
+ RENAME "gromacs${GMX_LIBS_SUFFIX}-config.cmake"
+ COMPONENT development)
+ install(FILES ${CMAKE_CURRENT_BINARY_DIR}/gromacs-config-version.cmake
+ DESTINATION ${CMAKE_PACKAGE_DIR}
+ RENAME "gromacs${GMX_LIBS_SUFFIX}-config-version.cmake"
+ COMPONENT development)
+endfunction()
+
+do_pkgconfig()
+do_cmake_config()
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2014, 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.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+set(PACKAGE_VERSION "@PACKAGE_VERSION@")
+
+if ("${PACKAGE_VERSION}" VERSION_LESS "${PACKAGE_FIND_VERSION}")
+ set(PACKAGE_VERSION_COMPATIBLE FALSE)
+else()
+ # TODO: Check that major and minor version match.
+ set(PACKAGE_VERSION_COMPATIBLE TRUE)
+ if ("${PACKAGE_VERSION}" VERSION_EQUAL "${PACKAGE_FIND_VERSION}")
+ set(PACKAGE_VERSION_EXACT TRUE)
+ endif()
+endif()
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2014, 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.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+set(_gmx_cmake_dir ${CMAKE_CURRENT_LIST_DIR})
+get_filename_component(_gmx_root_dir "${_gmx_cmake_dir}" PATH)
+get_filename_component(_gmx_root_dir "${_gmx_root_dir}" PATH)
+get_filename_component(_gmx_root_dir "${_gmx_root_dir}" PATH)
+
+# Find the exported targets (file name depends on whether shared or static
+# libraries were built to allow both to coexist in the same prefix), and
+# import them.
+set(_gmx_import_file ${_gmx_cmake_dir}/libgromacs.cmake)
+if (GROMACS_PREFER_STATIC OR NOT EXISTS ${_gmx_import_file})
+ set(_gmx_import_file_static ${_gmx_cmake_dir}/libgromacs_static.cmake)
+ if (EXISTS ${_gmx_import_file_static})
+ set(_gmx_import_file ${_gmx_import_file_static})
+ endif()
+ unset(_gmx_import_file_static)
+endif()
+if (NOT EXISTS ${_gmx_import_file})
+ message(FATAL_ERROR
+ "The GROMACS installation at ${_gmx_root_dir} does not contain "
+ "libgromacs.cmake or libgromacs_static.cmake to define the imported "
+ "targets.")
+endif()
+include(${_gmx_import_file})
+unset(_gmx_import_file)
+
+set(GROMACS_INCLUDE_DIRS)
+set(_include_dirs "@INSTALLED_HEADER_INCLUDE_DIRS@")
+foreach (_dir ${_include_dirs})
+ if (IS_ABSOLUTE ${_dir})
+ list(APPEND GROMACS_INCLUDE_DIRS ${_dir})
+ else()
+ list(APPEND GROMACS_INCLUDE_DIRS ${_gmx_root_dir}/${_dir})
+ endif()
+endforeach()
+set(GROMACS_LIBRARIES libgromacs)
+set(GROMACS_DEFINITIONS @INSTALLED_HEADER_DEFINITIONS@)
+set(GROMACS_IS_DOUBLE @GMX_DOUBLE@)
+if (DEFINED GROMACS_SUFFIX AND NOT "${GROMACS_SUFFIX}" STREQUAL "@GMX_LIBS_SUFFIX@")
+ message(FATAL_ERROR "GROMACS_SUFFIX is set inconsistently, expected '@GMX_LIBS_SUFFIX@'")
+endif()
+set(GROMACS_SUFFIX "@GMX_LIBS_SUFFIX@")
+set(GROMACS_CXX_COMPILER "@GROMACS_CXX_COMPILER@")
+set(GROMACS_CXX_COMPILER_ID "@CMAKE_CXX_COMPILER_ID@")
+set(GROMACS_CXX_COMPILER_VERSION "@CMAKE_CXX_COMPILER_VERSION@")
+
+# Produce a message, since find_package() prints nothing on success.
+include(FindPackageMessage)
+# The version info is set by CMake when it determines whether this file
+# is suitable (by calling the version file, which sets PACKAGE_VERSION).
+set(_gmx_info "${GROMACS_VERSION}")
+if (GROMACS_SUFFIX)
+ set(_gmx_info "${_gmx_info} (suffix: ${GROMACS_SUFFIX})")
+endif()
+find_package_message(GROMACS "Found GROMACS: ${_gmx_info}" "${CMAKE_CURRENT_LIST_FILE}")
+
+unset(_gmx_cmake_dir)
+unset(_gmx_root_dir)
+unset(_gmx_info)
+
+#####################################################################
+# Macros for use in calling code
+
+# This does not work as a function if called as gromacs_check_double(GMX_DOUBLE)
+# (i.e., with the parameter value equal to the formal parameter name) because
+# of scoping rules.
+macro (gromacs_check_double GMX_DOUBLE)
+ if (${GMX_DOUBLE} AND NOT GROMACS_IS_DOUBLE)
+ message(FATAL_ERROR
+ "The found GROMACS installation is compiled in mixed precision, "
+ "but double-precision compilation was requested with ${GMX_DOUBLE}=${${GMX_DOUBLE}}")
+ elseif (NOT ${GMX_DOUBLE} AND GROMACS_IS_DOUBLE)
+ message(FATAL_ERROR
+ "The found GROMACS installation is compiled in double precision, "
+ "but mixed-precision compilation was requested with ${GMX_DOUBLE}=${${GMX_DOUBLE}}")
+ endif()
+endmacro()
+
+function (gromacs_check_compiler LANG)
+ if (NOT LANG STREQUAL CXX)
+ message(FATAL_ERROR
+ "gromacs_check_compiler(CXX) is currently the only supported call")
+ endif()
+ # Deal with possible symlinks (it is fine if one of the used compilers was
+ # a symlink to another one).
+ get_filename_component(_cmake_compiler_realpath ${CMAKE_${LANG}_COMPILER} REALPATH)
+ if (NOT "${_cmake_compiler_realpath}" STREQUAL "${GROMACS_${LANG}_COMPILER}" OR
+ NOT "${CMAKE_${LANG}_COMPILER_ID}" STREQUAL "${GROMACS_${LANG}_COMPILER_ID}" OR
+ NOT "${CMAKE_${LANG}_COMPILER_VERSION}" STREQUAL "${GROMACS_${LANG}_COMPILER_VERSION}")
+ message(WARNING
+ "You are compiling with a different C++ compiler than what was used "
+ "to compile GROMACS. This may lead to linking or runtime problems. "
+ "GROMACS was compiled with "
+ "${GROMACS_${LANG}_COMPILER_ID} ${GROMACS_${LANG}_COMPILER_VERSION} "
+ "(${GROMACS_${LANG}_COMPILER}).")
+ endif()
+endfunction()
libdir=@CMAKE_INSTALL_PREFIX@/@LIB_INSTALL_DIR@
-includedir=@CMAKE_INSTALL_PREFIX@/@INCL_INSTALL_DIR@
Name: libgromacs@GMX_LIBS_SUFFIX@
Description: Gromacs library
Requires: @PKG_FFT@ @PKG_XML@
Libs.private: @CMAKE_THREAD_LIBS_INIT@ @PKG_DL_LIBS@ @OpenMP_LINKER_FLAGS@
Libs: -L${libdir} -lgromacs@GMX_LIBS_SUFFIX@ @PKG_FFT_LIBS@ -lm
-Cflags: -I${includedir} @PKG_CFLAGS@
+Cflags: @PKG_CFLAGS@
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff