set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel." FORCE)
endif(NOT CMAKE_BUILD_TYPE)
-
enable_language(C)
option(GMX_DOUBLE "Use double precision" OFF)
########################################################################
if (GMX_DOUBLE)
- set(LIBMD "libmd_d")
+ set(LIBGROMACS "libgmx_d")
else(GMX_DOUBLE)
- set(LIBMD "libmd")
+ set(LIBGROMACS "libgmx")
endif(GMX_DOUBLE)
-#only check for libmd, because it depends on libgmx
-FIND_PACKAGE(PkgConfig)
-#do not use REQUIRED here, we have a better error message then pkgconfig
-PKG_CHECK_MODULES(LIBMD ${LIBMD})
-if (NOT LIBMD_FOUND)
- message(FATAL_ERROR "${LIBMD} not found, source GMXRC.")
-endif (NOT LIBMD_FOUND)
-add_definitions( ${LIBMD_CFLAGS} )
-include_directories( ${LIBMD_INCLUDE_DIRS} )
-link_directories( ${LIBMD_LIBRARY_DIRS} )
+FIND_PACKAGE(GROMACS COMPONENTS ${LIBGROMACS} REQUIRED)
+if ("${GROMACS_VERSION_STRING}" VERSION_LESS "4.6" OR "${GROMACS_VERSION_STRING}" VERSION_GREATER "4.99")
+ message(FATAL_ERROR "This template works only with GROMACS 4.6")
+endif ("${GROMACS_VERSION_STRING}" VERSION_LESS "4.6" OR "${GROMACS_VERSION_STRING}" VERSION_GREATER "4.99")
+add_definitions( ${GROMACS_DEFINITIONS} )
+include_directories( ${GROMACS_INCLUDE_DIRS} )
########################################################################
# Specify install locations and which subdirectories to process #
set(BIN_INSTALL_DIR ${CMAKE_INSTALL_PREFIX}/bin)
add_executable(template template.c)
-target_link_libraries(template ${LIBMD_LIBRARIES})
+target_link_libraries(template ${GROMACS_LIBRARIES})
-Once installed, this directory contains a Makefile and
-a small program that you could use as a template when
-writing your own analysis software.
+Once installed, this directory contains CMakelist.txt,
+Makefile.pkg and a small program that you could use as
+a template when writing your own analysis software.
-A Makefile.arch is created for each architecture you install
-with the correct paths and libraries. You will have to link
-(or copy) the correct makefile to "Makefile" or use the -f
-option to gmake in order to select a makefile.
+The CMakelist.txt can be used together with cmake to
+build the template program:
+$ source /path/to/GMXRC
+$ cmake /path/to/template
-----------------------------------------------------------
-
-If you are reading this in the distribution directory,
-there will be a Makefile.am which automake uses to
-create a Makefile.in which in turn is converted to
-a Makefile by the configure script. Note that this is
-NOT the template makefile - it is called Template.mak,
-and used to create Makefile.arch at build time.
+The Makefile.pkg can be used if cmake is unavailble. It
+makes use of pkg-config only to build the template program:
+$ source /path/to/GMXRC
+$ make -f Makefile.pkg
-You should NOT touch or copy Makefile.in unless you
-really know what you are doing - it is a template file
-used by the configure script to create the real Makefile.
+----------------------------------------------------------
-If you want to use automake and autoconf yourself, look
-in the contrib directory of the distribution.
+If you are reading this in the distribution directory,
+remember that CMakelist.txt.template will be renamed to
+CMakelist.txt during the installation.
--- /dev/null
+# - Finds parts of GROMACS
+# Find the native GROMACS compents 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")
+#
+# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
+# Copyright 2012 The Gromacs Team
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+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 ${PC_GROMACS_LIBRARY_DIRS} )
+if (GROMACS_LIBRARY)
+ if("${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} )
+ 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_init "" FOUND_GROMACS_OUTPUT_ENV_INIT)
+ if(FOUND_GROMACS_OUTPUT_ENV_INIT)
+ set(GROMACS_VERSION 40500)
+ endif(FOUND_GROMACS_OUTPUT_ENV_INIT)
+ 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/legacyheaders/tpxio.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} )
+
+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)
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff