1 cmake_minimum_required(VERSION 3.16.3)
2 # If you are using this repository as a template, you should probably change the
3 # project name and adopt your own versioning scheme.
4 project(sample_restraint)
6 # This project requires a GROMACS supporting gmxapi 0.0.8 or higher. It should
7 # be sufficient to source the GMXRC, but you can also set the GROMACS_DIR or
8 # gmxapi_DIR environment variable to help CMake find the GROMACS installation.
10 # Note that the code will need to be built separately for different versions of Python and for substantially different
11 # versions of GROMACS. If building from the command line, you can specify a Python executable with the PYTHON_EXECUTABLE
12 # variable. For instance, to make sure you are building for your default Python, cmake -DPYTHON_EXECUTABLE=`which python`.
14 set(CMAKE_CXX_STANDARD 17)
15 set(CMAKE_CXX_VISIBILITY_PRESET hidden)
17 # CMake modules are in a subdirectory to keep this file cleaner
18 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
20 # Check if Python package is being built directly or via add_subdirectory.
21 # I.e. is this being built as a standalone project or as part of the GROMACS
22 # build tree (for testing)?
23 set(GMXAPI_EXTENSION_MASTER_PROJECT OFF)
24 if (CMAKE_CURRENT_SOURCE_DIR STREQUAL CMAKE_SOURCE_DIR)
25 set(GMXAPI_EXTENSION_MASTER_PROJECT ON)
28 option(GMXAPI_EXTENSION_DOWNLOAD_PYBIND ON)
29 if(GMXAPI_EXTENSION_DOWNLOAD_PYBIND)
30 configure_file(CMakeLists.pybind.in pybind-download/CMakeLists.txt)
31 execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
32 RESULT_VARIABLE result
33 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/pybind-download)
35 message(FATAL_ERROR "CMake step for pybind download failed: ${result}")
37 execute_process(COMMAND ${CMAKE_COMMAND} --build .
38 RESULT_VARIABLE result
39 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/pybind-download)
41 message(FATAL_ERROR "Build step for pybind failed: ${result}")
43 add_subdirectory(${CMAKE_CURRENT_BINARY_DIR}/pybind-src)
45 find_package(pybind11 2.6 REQUIRED)
47 # Assuming GROMACS is in our path or that we have set either the gmxapi_DIR or GROMACS_DIR environment variables,
48 # this will find the CMake configuration for the GROMACS libraries we need and define the CMake library objects
50 if(GMXAPI_EXTENSION_MASTER_PROJECT)
53 PATHS "$ENV{GROMACS_DIR}"
56 message(STATUS "Found gmxapi version ${gmxapi_VERSION_MAJOR}.${gmxapi_VERSION_MINOR}.${gmxapi_VERSION_PATCH}")
59 if(GMXAPI_EXTENSION_MASTER_PROJECT)
60 ######################################################
61 # The following is boiler-plate recommended by GROMACS
62 ######################################################
63 # In principle, this could be deduced from GROMACS_IS_DOUBLE returned by
64 # find_package(GROMACS) based on the suffix alone, but it is clearer that the
65 # user explicitly sets what they want to get, and then need to provide a suffix
67 option(GMX_DOUBLE "Use double precision" OFF)
68 set(GMX_SUFFIX "" CACHE STRING "Suffix for the GROMACS installation to use (empty for default)")
70 # This does not allow for a non-suffixed double-precision libgromacs, but
71 # that should be rare enough for demonstration purposes.
72 if (GMX_DOUBLE AND NOT GMX_SUFFIX)
73 set(GROMACS_SUFFIX "_d")
75 set(GROMACS_SUFFIX ${GMX_SUFFIX})
78 find_package(GROMACS REQUIRED)
79 gromacs_check_double(GMX_DOUBLE)
80 gromacs_check_compiler(CXX)
81 include_directories(${GROMACS_INCLUDE_DIRS})
82 add_definitions(${GROMACS_DEFINITIONS})
84 # Use static linking on MSVC
85 if (CMAKE_GENERATOR MATCHES "Visual Studio")
86 string(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
87 set(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
88 string(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
89 set(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
92 # Activate the CTest module for this directory.
96 ########################################################
98 # Stuff for our plugin:
100 # If the user is not in a virtual environment and is not a privileged user and has not specified an install location
101 # for the Python module (GMXPLUGIN_INSTALL_PATH), this option causes the automatic install location to query the user
102 # site-packages directory instead of using the default site-packages directory for the interpreter.
103 option(GMXPLUGIN_USER_INSTALL
104 "Override the default site-packages directory with the user-specific Python packages directory. \
105 (Do not use with virtual environments.) \
106 Has no effect if GMXPLUGIN_INSTALL_PATH is defined or cached. \
107 Use -UGMXPLUGIN_INSTALL_PATH to force recalculation."
110 # Since a user may have multiple virtual environments with different Python interpreters, it is generally confusing to
111 # have a package for a virtual environment installed in the user's default user site-packages directory. If virtual
112 # environments are in use at all, we recommend you do _not_ perform a "user" install in or out of a virtual env. If you do
113 # not use any Python virtual environments, we recommend you _do_ perform "user" installs exclusively. Overall, we
114 # we recommend you use Python virtual environments and activate one before performing a regular (non-"user") install.
115 if (PYTHON_EXECUTABLE)
116 message(STATUS "Found Python interpreter: ${PYTHON_EXECUTABLE}")
117 if (PYTHON_LIBRARIES OR PythonLibs_FOUND OR pybind11_FOUND)
118 if (GMXPLUGIN_USER_INSTALL)
119 execute_process(COMMAND ${PYTHON_EXECUTABLE} "-m" "site" "--user-site"
120 OUTPUT_VARIABLE GMXPLUGIN_DEFAULT_SITE_PACKAGES
121 OUTPUT_STRIP_TRAILING_WHITESPACE)
122 message(STATUS "Python user site-packages directory is ${GMXPLUGIN_DEFAULT_SITE_PACKAGES}")
124 execute_process(COMMAND ${PYTHON_EXECUTABLE} -c
125 "import sys; import os; \
126 print(os.path.abspath(os.path.join(sys.prefix, \
128 'python${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}', \
130 OUTPUT_VARIABLE GMXPLUGIN_DEFAULT_SITE_PACKAGES
131 OUTPUT_STRIP_TRAILING_WHITESPACE)
132 message(STATUS "Python site-packages directory is ${GMXPLUGIN_DEFAULT_SITE_PACKAGES}")
136 "Found Python interpreter ${PYTHON_EXECUTABLE} but this Python installation does not have developer tools."
137 "Set PYTHON_EXECUTABLE to the Python interpreter that was installed with a working Python.h header file.")
140 message(FATAL_ERROR "Could not find Python interpreter. Set CMake flag -DPYTHON_EXECUTABLE=/path/to/python to hint.")
143 # At some point this may be part of a CMake package with several components for which a single CMAKE_INSTALL_PREFIX does
144 # not make sense, so let's manage the install path separately.
145 set(GMXPLUGIN_INSTALL_PATH ${GMXPLUGIN_DEFAULT_SITE_PACKAGES} CACHE PATH
146 "Path to Python module install location (site-packages). For an automatically determined install location based on \
147 the Python installation, leave undefined or explicitly undefined with -UGMXPLUGIN_INSTALL_PATH and, optionally, set \
148 GMXPLUGIN_USER_INSTALL on or off to specify the installation's site-packages directory or the 'user' site-packages \
151 if(GMXAPI_EXTENSION_MASTER_PROJECT)
152 message(STATUS "Python module will be installed to GMXPLUGIN_INSTALL_PATH cache value ${GMXPLUGIN_INSTALL_PATH}")
155 # TODO: (Issue #3027) Handle Googletest sources both for forked projects and
156 # for GROMACS-project-internal testing.
157 # Projects based on this subtree should bundle googletest sources.
158 # The GROMACS project already bundles googletest sources for internal use, but
159 # they will only be available to this project with some additional management by
160 # the parent project CMake configuration.
161 option(DOWNLOAD_GOOGLETEST "Download the latest master branch of googletest." OFF)
162 mark_as_advanced(DOWNLOAD_GOOGLETEST)
164 # Prevent overriding the parent project's compiler/linker
165 # settings on Windows
166 set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
169 # Now move on to building the custom code.
170 add_subdirectory(src)
172 # Set up documentation build targets (work in progress).
173 add_subdirectory(docs)
175 # Process CMake configuration for Python and C++ tests.
179 add_subdirectory(tests)