Add initial support for python bindings

[alexxy/gromacs.git] / cmake / gmxManageFFTLibraries.cmake

diff --git a/cmake/gmxManageFFTLibraries.cmake b/cmake/gmxManageFFTLibraries.cmake
index 653321ddc83471fc4fc271929c6e27925484e4aa..104576d4b3a6c3932f1df3e88ee62a6e2eaa33a0 100644 (file)
--- a/cmake/gmxManageFFTLibraries.cmake
+++ b/cmake/gmxManageFFTLibraries.cmake
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2012,2013, by the GROMACS development team, led by
+# 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.
@@ -73,20 +73,24 @@ if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
 
     string(TOUPPER "${FFTW}" FFTW)
     if(NOT ${FFTW}_FOUND)
-      MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
+      MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the advanced option to let GROMACS build FFTW 3 for you (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack library (-DGMX_FFT_LIBRARY=fftpack).")
     endif()
 
     set(PKG_FFT "${${FFTW}_PKG}")
-    include_directories(${${FFTW}_INCLUDE_DIRS})
+    if (GMX_BUILD_OWN_FFTW)
+        include_directories(BEFORE ${${FFTW}_INCLUDE_DIRS})
+    else()
+        include_directories(${${FFTW}_INCLUDE_DIRS})
+    endif()
     set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
     set(GMX_FFT_FFTW3 1)
 
-    if ((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
+    if ((${GMX_SIMD} MATCHES "SSE" OR ${GMX_SIMD} MATCHES "AVX") AND NOT ${FFTW}_HAVE_SIMD)
       message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
     endif()
 
-    if((${GMX_CPU_ACCELERATION} MATCHES "SSE" OR ${GMX_CPU_ACCELERATION} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
-        # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
+    if((${GMX_SIMD} MATCHES "SSE" OR ${GMX_SIMD} MATCHES "AVX") AND ${FFTW}_HAVE_AVX)
+        # If we're not using SIMD instructions, we don't care about FFTW performance on x86 either
         message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
     endif()
 
@@ -98,7 +102,10 @@ elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
     if (NOT MKL_MANUALLY)
         # The next line takes care of everything for MKL
         if (WIN32)
-            set(FFT_LINKER_FLAGS "/Qmkl=sequential")
+            # This works according to the Intel MKL 10.3 for Windows
+            # docs, but on Jenkins Win2k8, icl tries to interpret it
+            # as a file. Shrug.
+            set(FFT_LINKER_FLAGS "/Qmkl:sequential")
         else()
             set(FFT_LINKER_FLAGS "-mkl=sequential")
         endif()
@@ -144,9 +151,9 @@ elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
     set(GMX_FFT_FFTPACK 1)
     set(FFT_STATUS_MESSAGE "Using internal FFT library - fftpack")
-else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
+else()
     gmx_invalid_option_value(GMX_FFT_LIBRARY)
-endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
+endif()
 gmx_check_if_changed(FFT_CHANGED GMX_FFT_LIBRARY)
 if (FFT_CHANGED)
     message(STATUS "${FFT_STATUS_MESSAGE}")