Fix and document issues with template.cpp

Boost is a requirement for the template, so the FindGROMACS.cmake
needs machinery to deal with that. It will now find the Boost internal
to GROMACS.

pkg-config generally helps (if available and GMXRC is sourced), and
that use is now documented in the README.

Finding the GROMACS libraries and headers is also a requirement.  This
now works whether or not the user has sourced GMXRC or has pkg-config
installed. The user can over-ride this with CMAKE_PREFIX_PATH if they
want to.

The template needs to use the same compiler and compiler flags for
post-C++98 support, and this is now documented in the README. In
master branch, some of these issues are side-stepped, so take due care
when merging.

Fixes #1554

Change-Id: Id30cf5149ead4a3f719499e37776a00f08309afc

diff --git a/share/template/README b/share/template/README
index 535db079bcb0640ff7f2bf1c33088482e98dd063..dc25c57bfa4a3e06a5f6bb8aea734625a53fb58d 100644 (file)
--- a/share/template/README
+++ b/share/template/README
@@ -6,12 +6,35 @@ The CMakelist.txt can be used together with cmake to
 build the template program:
 $ source /path/to/GMXRC
 $ cmake /path/to/template
+Alternatively, setting CMAKE_PREFIX_PATH will direct cmake
+to find a particular GROMACS installation.
 
-The Makefile.pkg can be used if cmake is unavailble. It
+The Makefile.pkg can be used if cmake is unavailable. It
 makes use of pkg-config only to build the template program:
 $ source /path/to/GMXRC
 $ make -f Makefile.pkg
 
+You will need to make sure that you use a sufficiently similar C++
+compiler and C++ Standard Library as the one that was used for
+compiling GROMACS, preferably the same one. If you used any system
+libraries (e.g. Boost, FFTW, BLAS, LAPACK) when installing GROMACS,
+then you will need make them available to the template build system
+also. The easiest way to do this is to have pkg-config installed on
+your system, and to source GMXRC from the GROMACS installation before
+you attempt to configure the template. A subset of Boost is supposed
+to be installed with GROMACS, but currently the automatic machinery
+does not detect that installation, so you may need to install Boost
+(headers only) in order to use the GROMACS template program.
+
+If the compiler used for GROMACS was capable of some C++11 features
+then, by default, those will be required for compiling the
+template. To make that work, you can either configure GROMACS with
+$ cmake -DGMX_CXX11=off
+or configure the template with the appropriate
+$ cmake -DCMAKE_CXX_FLAGS="-flag-for-your-compiler"
+You can find out the necessary flags from your compiler's documentation,
+or by inspecting the src/buildinfo.h file in the GROMACS build tree.
+
 ----------------------------------------------------------
 
 If you are reading this in the distribution directory,

diff --git a/share/template/cmake/FindGROMACS.cmakein b/share/template/cmake/FindGROMACS.cmakein
index 84a0fa6ed18591dd0718ace7f99bda9e46d7f92f..53fec7136143b54288fa73d3d2cd57cdeef55972 100644 (file)
--- a/share/template/cmake/FindGROMACS.cmakein
+++ b/share/template/cmake/FindGROMACS.cmakein
@@ -90,7 +90,7 @@ if (GROMACS_LIBRARY)
       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} @CMAKE_INSTALL_PREFIX@/@INCL_INSTALL_DIR@)
+                     HINTS ${PC_GROMACS_LIBRARY_DIRS} @CMAKE_INSTALL_PREFIX@/@LIB_INSTALL_DIR@)
         list(APPEND GMX_DEP_LIBRARIES ${GROMACS_${LIB}})
         unset(GROMACS_${LIB} CACHE)
       endforeach(LIB)
@@ -139,12 +139,12 @@ set(GROMACS_VERSION_STRING "${GROMACS_MAJOR_VERSION}.${GROMACS_MINOR_VERSION}.${
 
 if ("${GROMACS_PKG}" MATCHES "libgmx")
   if (${GROMACS_VERSION} EQUAL 40000)
-    find_path(GROMACS_INCLUDE_DIR tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
+    find_path(GROMACS_INCLUDE_DIR tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS} @CMAKE_INSTALL_PREFIX@/@INCL_INSTALL_DIR@)
   else(${GROMACS_VERSION} EQUAL 40000)
-   find_path(GROMACS_INCLUDE_DIR gromacs/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
+   find_path(GROMACS_INCLUDE_DIR gromacs/tpxio.h HINTS ${PC_GROMACS_INCLUDE_DIRS} @CMAKE_INSTALL_PREFIX@/@INCL_INSTALL_DIR@)
   endif(${GROMACS_VERSION} EQUAL 40000)
 elseif("${GROMACS_PKG}" MATCHES "libgromacs")
-  find_path(GROMACS_INCLUDE_DIR gromacs/version.h HINTS ${PC_GROMACS_INCLUDE_DIRS})
+  find_path(GROMACS_INCLUDE_DIR gromacs/version.h HINTS ${PC_GROMACS_INCLUDE_DIRS} @CMAKE_INSTALL_PREFIX@/@INCL_INSTALL_DIR@)
 endif("${GROMACS_PKG}" MATCHES "libgmx")
 
 set(GROMACS_LIBRARIES "${GROMACS_LIBRARY};${GROMACS_DEP_LIBRARIES}" )
@@ -153,6 +153,18 @@ if (PC_GROMACS_INCLUDE_DIRS)
   list(APPEND GROMACS_INCLUDE_DIRS ${PC_GROMACS_INCLUDE_DIRS})
 endif(PC_GROMACS_INCLUDE_DIRS)
 
+if(NOT ${GROMACS_MAJOR_VERSION} LESS 5)
+    include(CheckIncludeFile)
+    # Let find_package find the subset of Boost installed with GROMACS
+    set(BOOST_INCLUDEDIR ${GROMACS_INCLUDE_DIRS}/gromacs/external/boost)
+    find_package(Boost 1.44.0 REQUIRED)
+    if(Boost_FOUND)
+        list(APPEND GROMACS_INCLUDE_DIRS ${Boost_INCLUDE_DIRS})
+    else()
+        message(FATAL_ERROR "Boost not found, compiling the GROMACS template will not work")
+    endif()
+endif()
+
 include(FindPackageHandleStandardArgs)
 # handle the QUIETLY and REQUIRED arguments and set GROMACS_FOUND to TRUE
 # if all listed variables are TRUE