From: Teemu Murtola Date: Wed, 3 Sep 2014 04:08:10 +0000 (+0300) Subject: Update template/README X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=commitdiff_plain;h=61e3221db79c7f1a37a4cbd6c37c762f3277048a Update template/README Add a link to Doxygen documentation about the template, and replace outdated information about the build system with a link to a more up-to-date description in the Doxygen documentation. The links are to the nightly Doxygen build for now and for simplicity, but in principle could be replaced by links to deployed documentation for a release once that happens. Change-Id: I0e9085aa77ab9e473405a8d3619d92fbb4ae255c --- diff --git a/share/template/README b/share/template/README index dc25c57bfa..bc1e4b6c32 100644 --- a/share/template/README +++ b/share/template/README @@ -1,6 +1,10 @@ Once installed, this directory contains CMakelist.txt, Makefile.pkg and a small program that you could use as a template when writing your own analysis software. +Further explanation for the template code can be found +in the Doxygen documentation (link to the latest development +version): + The CMakelist.txt can be used together with cmake to build the template program: @@ -10,30 +14,19 @@ Alternatively, setting CMAKE_PREFIX_PATH will direct cmake to find a particular GROMACS installation. The Makefile.pkg can be used if cmake is unavailable. It -makes use of pkg-config only to build the template program: +makes use of pkg-config 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. +compiling GROMACS, preferably the same one. Boost headers used to +compile GROMACS are also required, and are automatically added to +the include path by both of the above build systems. +See the Doxygen documentation for using GROMACS as a library for +more details about the build system used to build the template, as +well as its limitations (link to the latest development version): + ----------------------------------------------------------