diff -up gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/CMakeLists.txt.lmfit gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/CMakeLists.txt --- gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/CMakeLists.txt.lmfit 2016-02-23 22:23:54.000000000 +0100 +++ gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/CMakeLists.txt 2016-02-24 11:30:09.673453825 +0100 @@ -203,6 +203,7 @@ target_link_libraries(libgromacs ${GMX_EXTRA_LIBRARIES} ${TNG_IO_LIBRARIES} ${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES} + ${LMFIT_LIBRARIES} ${XML_LIBRARIES} ${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS} ${OPENCL_LIBRARIES}) set_target_properties(libgromacs PROPERTIES diff -up gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/CMakeLists.txt.lmfit gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/CMakeLists.txt --- gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/CMakeLists.txt.lmfit 2016-02-24 11:30:09.673453825 +0100 +++ gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/CMakeLists.txt 2016-02-24 11:33:47.587456640 +0100 @@ -33,9 +33,9 @@ # the research papers on the package. Check out http://www.gromacs.org. file(GLOB GMXCORRFUNC_SOURCES *.cpp) -file(GLOB LMFIT_SOURCES ${CMAKE_SOURCE_DIR}/src/external/lmfit/*.c) +find_library(LMFIT_LIBRARIES lmfit) -set(LIBGROMACS_SOURCES ${LIBGROMACS_SOURCES} ${GMXCORRFUNC_SOURCES} ${LMFIT_SOURCES} PARENT_SCOPE) +set(LIBGROMACS_SOURCES ${LIBGROMACS_SOURCES} ${GMXCORRFUNC_SOURCES} PARENT_SCOPE) if (BUILD_TESTING) add_subdirectory(tests) endif() diff -up gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/expfit.cpp.lmfit gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/expfit.cpp --- gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/expfit.cpp.lmfit 2016-02-23 22:23:54.000000000 +0100 +++ gromacs-a7093a73959458a1f4aa4e384104a5515a4f2863/src/gromacs/correlationfunctions/expfit.cpp 2016-02-24 11:34:14.894582306 +0100 @@ -52,7 +52,7 @@ #include -#include "external/lmfit/lmcurve.h" +#include #include "gromacs/correlationfunctions/integrate.h" #include "gromacs/fileio/xvgr.h" @@ -483,7 +483,7 @@ static gmx_bool lmfit_exp(int n do { ochisq = chisq; - lmcurve(nparam, parm, nfit, x, y, dy, + lmcurve_tyd(nparam, parm, nfit, x, y, dy, lmcurves[eFitFn], &control, status); chisq = gmx::square(status->fnorm); if (bVerbose)