endif()
########################################################################
+# User input options #
+########################################################################
+include(gmxOptionUtilities)
+
option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
mark_as_advanced(GMX_COOL_QUOTES)
set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
-# User input options #
-########################################################################
+
option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
include(gmxManageGPU)
include(gmxDetectAcceleration)
+set(GMX_SUGGESTED_CPU_ACCELERATION "None")
if(NOT DEFINED GMX_CPU_ACCELERATION)
if(CMAKE_CROSSCOMPILING)
if("${CMAKE_SYSTEM_NAME}" MATCHES "BlueGeneQ")
endif(CMAKE_CROSSCOMPILING)
endif(NOT DEFINED GMX_CPU_ACCELERATION)
-set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
- CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
+gmx_option_multichoice(
+ GMX_CPU_ACCELERATION
+ "Acceleration for CPU kernels and compiler optimization"
+ "${GMX_SUGGESTED_CPU_ACCELERATION}"
+ None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
+
+gmx_option_multichoice(
+ GMX_FFT_LIBRARY
+ "FFT library"
+ "fftw3"
+ fftw3 mkl "fftpack[built-in]")
-set(GMX_FFT_LIBRARY "fftw3"
- CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
mark_as_advanced(GMX_BUILD_OWN_FFTW)
option(GMX_DISABLE_FFTW_MEASURE
"Do not optimize FFTW setups (not needed with SSE)" OFF)
mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
-set(GMX_QMMM_PROGRAM "none"
- CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
+
+gmx_option_multichoice(
+ GMX_QMMM_PROGRAM
+ "QM package for QM/MM"
+ None
+ none gaussian mopac gamess orca)
+
option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
mark_as_advanced(GMX_BROKEN_CALLOC)
option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
# GMX_<arch>_<feature-set> that are exported to the C code to specify
# CPU features that should be used. This means that the logic for
# requiring such backward compatibility is all located here.
-string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
# nothing to do
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
endif()
elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
-else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
- MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, IBM_QPX, Sparc64_HPC_ACE")
-endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
+else()
+ gmx_invalid_option_value(GMX_CPU_ACCELERATION)
+endif()
set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
# Process QM/MM Settings
-string(TOUPPER ${GMX_QMMM_PROGRAM} GMX_QMMM_PROGRAM)
if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
set(GMX_QMMM_GAUSSIAN 1)
elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
set(GMX_QMMM_ORCA 1)
elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
# nothing to do
-else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
- MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
-endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
+else()
+ gmx_invalid_option_value(GMX_QMMM_PROGRAM)
+endif()
# Process FFT library settings
-string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
set(PKG_FFT "")
set(PKG_FFT_LIBS "")
set(MKL_LIBRARIES_FORMAT_DESCRIPTION "Use full paths to library files, in the right order, and separated by semicolons.")
MESSAGE(STATUS "Using internal FFT library - fftpack")
endif()
else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
- MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
+ gmx_invalid_option_value(GMX_FFT_LIBRARY)
endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
set(GMX_FFT_LIBRARY_PREVIOUS_VALUE ${GMX_FFT_LIBRARY} CACHE INTERNAL "Previous value for GMX_FFT_LIBRARY, so that we can detect when it changes.")
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2013, by the GROMACS development team, led by
+# David van der Spoel, Berk Hess, 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.
+
+#
+# Helper functions for managing more complex options
+#
+
+# Creates a string cache variable with multiple choices
+#
+# Usage:
+# gmx_option_multichoice(VAR "Description" DEFAULT_VALUE
+# Value1 Value2 ... ValueN)
+# Output:
+# VAR is set in the cache and in the caller's scope. The caller can assume
+# that it is always one of the provided values, converted to uppercase.
+#
+# Main benefit is that the list of allowed values only needs to be provided
+# once, and gets used in multiple contexts:
+# 1. It is automatically added to the description.
+# 2. It is set as the STRINGS property of the created cache variable for use
+# with CMake GUIs.
+# 3. The user-provided value is checked against the list, and a fatal error
+# is produced if the value is not known. The caller does not need to
+# produce good error messages in cases where it may be necessary to check
+# for the validity again.
+# As a special case, any "[built-in]" string in the allowed values is ignored
+# when checking the user-provided value, but is added to all user-visible
+# messages.
+#
+# It appears that ccmake does not use the STRINGS property, but perhaps some
+# day...
+#
+function(GMX_OPTION_MULTICHOICE NAME DESCRIPTION DEFAULT)
+ # Some processing of the input values
+ string(REPLACE ";" ", " _allowed_comma_separated "${ARGN}")
+ set(_description "${DESCRIPTION}. Pick one of: ${_allowed_comma_separated}")
+ string(REPLACE "[built-in]" "" _allowed "${ARGN}")
+
+ # Set the cache properties
+ set(${NAME} ${DEFAULT} CACHE STRING ${_description})
+ set_property(CACHE ${NAME} PROPERTY STRINGS ${_allowed})
+
+ # Check that the value is one of the allowed
+ set(_org_value "${${NAME}}")
+ string(TOUPPER "${${NAME}}" ${NAME})
+ string(TOUPPER "${_allowed}" _allowed_as_upper)
+ list(FIND _allowed_as_upper "${${NAME}}" _found_index)
+ if (_found_index EQUAL -1)
+ message(FATAL_ERROR "Invalid value for ${NAME}: ${_org_value}. "
+ "Pick one of: ${_allowed_comma_separated}")
+ endif ()
+ # Always provide the upper-case value to the caller
+ set(${NAME} "${${NAME}}" PARENT_SCOPE)
+endfunction()
+
+# Convenience function for reporting a fatal error for an invalid input value
+function(GMX_INVALID_OPTION_VALUE NAME)
+ message(FATAL_ERROR "Invalid value for ${NAME}: ${${NAME}}")
+endfunction()
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff