2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009-2011, by the VOTCA Development Team (http://www.votca.org)
5 # Copyright (c) 2012,2013 by the GROMACS development team, led by
6 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
7 # others, as listed in the AUTHORS file in the top-level source
8 # directory and at http://www.gromacs.org.
10 # GROMACS is free software; you can redistribute it and/or
11 # modify it under the terms of the GNU Lesser General Public License
12 # as published by the Free Software Foundation; either version 2.1
13 # of the License, or (at your option) any later version.
15 # GROMACS is distributed in the hope that it will be useful,
16 # but WITHOUT ANY WARRANTY; without even the implied warranty of
17 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
18 # Lesser General Public License for more details.
20 # You should have received a copy of the GNU Lesser General Public
21 # License along with GROMACS; if not, see
22 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
23 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25 # If you want to redistribute modifications to GROMACS, please
26 # consider that scientific software is very special. Version
27 # control is crucial - bugs must be traceable. We will be happy to
28 # consider code for inclusion in the official distribution, but
29 # derived work must not be called official GROMACS. Details are found
30 # in the README & COPYING files - if they are missing, get the
31 # official version at http://www.gromacs.org.
33 # To help us fund GROMACS development, we humbly ask that you cite
34 # the research papers on the package. Check out http://www.gromacs.org.
36 # - Finds parts of GROMACS
37 # Find the native GROMACS compents headers and libraries.
39 # GROMACS_INCLUDE_DIRS - where to find GROMACS headers.
40 # GROMACS_LIBRARIES - List of libraries when used by GROMACS.
41 # GROMACS_FOUND - True if all GROMACS components were found.
42 # GROMACS_DEFINITIONS - Extra definies needed by GROMACS
43 # GROMACS_PKG - The name of the pkg-config package needed
44 # GROMACS_VERSION - GROMACS lib interface version
45 # GROMACS_MAJOR_VERSION - GROMACS lib interface major version
46 # GROMACS_MINOR_VERSION - GROMACS lib interface minor version
47 # GROMACS_PATCH_LEVEL - GROMACS lib interface patch level
48 # GROMACS_VERSION_STRING - GROMACS lib interface version string (e.g. "4.5.3")
51 find_package(PkgConfig)
52 list(LENGTH GROMACS_FIND_COMPONENTS GROMACS_NUM_COMPONENTS_WANTED)
53 if(${GROMACS_NUM_COMPONENTS_WANTED} LESS 1)
54 message(FATAL_ERROR "find_package(GROMACS) needs to be supplied with the name of a GROMACS component for which it can search")
55 elseif(${GROMACS_NUM_COMPONENTS_WANTED} GREATER 1)
56 message(FATAL_ERROR "We only support finding one GROMACS component at this point, go and implement it ;-)")
57 elseif(${GROMACS_FIND_COMPONENTS} MATCHES "^lib(gmx|gromacs)(_d)?$")
58 set(GROMACS_PKG "${GROMACS_FIND_COMPONENTS}")
59 string(REGEX REPLACE "^lib(.*)" "\\1" GROMACS_LIBRARY_NAME "${GROMACS_PKG}")
61 message(FATAL_ERROR "We do not support finding ${GROMACS_FIND_COMPONENTS}, go and implement it ;-)")
64 if(GMX_DOUBLE AND NOT "${GROMACS_PKG}" MATCHES "_d$")
65 message(FATAL_ERROR "GMX_DOUBLE was true, but I was asked to find ${GROMACS_PKG} (without _d at the end) - illogical!")
66 endif(GMX_DOUBLE AND NOT "${GROMACS_PKG}" MATCHES "_d$")
67 if(NOT GMX_DOUBLE AND "${GROMACS_PKG}" MATCHES "_d$")
68 message(FATAL_ERROR "GMX_DOUBLE was false, but I was asked to find ${GROMACS_PKG} (with _d at the end) - illogical!")
69 endif(NOT GMX_DOUBLE AND "${GROMACS_PKG}" MATCHES "_d$")
71 pkg_check_modules(PC_GROMACS ${GROMACS_PKG})
73 list(APPEND GMX_DEFS "-DGMX_DOUBLE")
75 if (PC_GROMACS_CFLAGS_OTHER)
76 foreach(DEF ${PC_GROMACS_CFLAGS_OTHER})
77 if (${DEF} MATCHES "^-D")
78 list(APPEND GMX_DEFS ${DEF})
79 endif (${DEF} MATCHES "^-D")
81 list(REMOVE_DUPLICATES GMX_DEFS)
82 endif (PC_GROMACS_CFLAGS_OTHER)
83 set(GROMACS_DEFINITIONS "${GMX_DEFS}" CACHE STRING "extra GROMACS definitions")
85 find_library(GROMACS_LIBRARY NAMES ${GROMACS_LIBRARY_NAME} HINTS ${PC_GROMACS_LIBRARY_DIRS} @LIB_INSTALL_DIR@)
87 if("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a")
88 if(PC_GROMACS_LIBRARIES)
89 list(REMOVE_ITEM PC_GROMACS_LIBRARIES ${GROMACS_LIBRARY_NAME})
90 foreach (LIB ${PC_GROMACS_LIBRARIES})
91 find_library(GROMACS_${LIB} NAMES ${LIB} HINTS ${PC_GROMACS_LIBRARY_DIRS} @INCL_INSTALL_DIR@)
92 list(APPEND GMX_DEP_LIBRARIES ${GROMACS_${LIB}})
93 unset(GROMACS_${LIB} CACHE)
95 endif(PC_GROMACS_LIBRARIES)
96 if(PC_GROMACS_CFLAGS_OTHER)
97 foreach(LIB ${PC_GROMACS_CFLAGS_OTHER})
98 if (${LIB} MATCHES "thread")
99 find_package(Threads REQUIRED)
100 list(APPEND GMX_DEP_LIBRARIES ${CMAKE_THREAD_LIBS_INIT})
101 endif (${LIB} MATCHES "thread")
103 endif(PC_GROMACS_CFLAGS_OTHER)
104 set(GROMACS_DEP_LIBRARIES "${GMX_DEP_LIBRARIES}" CACHE FILEPATH "GROMACS depency libs (only needed for static (.a) ${GROMACS_LIBRARY}")
105 endif("${GROMACS_LIBRARY}" MATCHES "lib(gmx|gromacs)[^;]*\\.a")
106 include(CheckLibraryExists)
107 check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" GromacsVersion "" FOUND_GROMACS_VERSION)
108 if(NOT FOUND_GROMACS_VERSION)
109 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') !")
110 endif(NOT FOUND_GROMACS_VERSION)
111 check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" init_mtop "" FOUND_GROMACS_INIT_MTOP)
112 if(NOT FOUND_GROMACS_INIT_MTOP)
113 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.")
114 endif(NOT FOUND_GROMACS_INIT_MTOP)
115 set(GROMACS_VERSION 40000)
116 check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" output_env_init "" FOUND_GROMACS_OUTPUT_ENV_INIT)
117 if(FOUND_GROMACS_OUTPUT_ENV_INIT)
118 set(GROMACS_VERSION 40500)
119 endif(FOUND_GROMACS_OUTPUT_ENV_INIT)
120 check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" gmx_nonbonded_setup "" FOUND_GROMACS_GMX_NONBONDED_SETUP)
121 if(FOUND_GROMACS_GMX_NONBONDED_SETUP)
122 set(GROMACS_VERSION 40600)
123 endif(FOUND_GROMACS_GMX_NONBONDED_SETUP)
124 check_library_exists("${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" init_domdec_vsites "" FOUND_GROMACS_INIT_DOMDEC_VSITES)
125 if(FOUND_GROMACS_INIT_DOMDEC_VSITES)
126 set(GROMACS_VERSION 50000)
127 endif(FOUND_GROMACS_INIT_DOMDEC_VSITES)
128 set(GROMACS_VERSION ${GROMACS_VERSION} CACHE STRING "GROMACS lib interface version")
129 else(GROMACS_LIBRARY)
130 set(GROMACS_VERSION 40500)
131 endif (GROMACS_LIBRARY)
133 math(EXPR GROMACS_MAJOR_VERSION "${GROMACS_VERSION} / 10000")
134 math(EXPR GROMACS_MINOR_VERSION "${GROMACS_VERSION} / 100 % 100")
135 math(EXPR GROMACS_PATCH_LEVEL "${GROMACS_VERSION} % 100")
136 set(GROMACS_VERSION_STRING "${GROMACS_MAJOR_VERSION}.${GROMACS_MINOR_VERSION}.${GROMACS_PATCH_LEVEL}")
138 if ("${GROMACS_PKG}" MATCHES "libgmx")
139 if (${GROMACS_VERSION} EQUAL 40000)
140 find_path(GROMACS_INCLUDE_DIR tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
141 else(${GROMACS_VERSION} EQUAL 40000)
142 find_path(GROMACS_INCLUDE_DIR gromacs/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
143 endif(${GROMACS_VERSION} EQUAL 40000)
144 elseif("${GROMACS_PKG}" MATCHES "libgromacs")
145 find_path(GROMACS_INCLUDE_DIR gromacs/legacyheaders/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
146 endif("${GROMACS_PKG}" MATCHES "libgmx")
148 set(GROMACS_LIBRARIES "${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" )
149 set(GROMACS_INCLUDE_DIRS ${GROMACS_INCLUDE_DIR} )
151 include(FindPackageHandleStandardArgs)
152 # handle the QUIETLY and REQUIRED arguments and set GROMACS_FOUND to TRUE
153 # if all listed variables are TRUE
154 find_package_handle_standard_args(GROMACS DEFAULT_MSG GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
156 mark_as_advanced(GROMACS_INCLUDE_DIR GROMACS_LIBRARY GROMACS_DEFINITIONS GROMACS_PKG GROMACS_VERSION GROMACS_DEP_LIBRARIES)