# Note this relies on zlib detection having already run
include(gmxManageTNG)
+include(gmxManageLmfit)
+
if(GMX_GPU)
# now that we have detected the dependencies, do the second configure pass
gmx_gpu_setup()
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2016, 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.
+#
+# 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.
+
+# This package tries to find an external lmfit library. It is intended
+# to work with pkg-config, because that is the mechanism supported in
+# lmfit. Upon exit, the following variables may be set:
+#
+# LMFIT_FOUND - lmfit was found
+# LMFIT_INCLUDE_DIR - lmfit include directory
+# LMFIT_LIBRARIES - lmfit libraries
+# LMFIT_LINKS_OK - lmfit libraries link correctly
+# LMFIT_VERSION - lmfit version string as "major.minor"
+#
+# If you cannot use pkg-config for some reason, then setting
+# LMFIT_INCLUDE_DIRS and LMFIT_LIBRARY_DIRS on the cmake command line
+# to suitable values will work.
+
+include(CMakePushCheckState)
+cmake_push_check_state()
+
+find_package(PkgConfig QUIET)
+if(PKG_CONFIG_FOUND)
+ if(LMFIT_FIND_VERSION)
+ # lmfit doesn't support CMake-based find_package version
+ # checking in 6.1, so this code does nothing.
+ if(LMFIT_FIND_VERSION_EXACT)
+ pkg_check_modules(PC_LMFIT lmfit=${LMFIT_FIND_VERSION})
+ else()
+ pkg_check_modules(PC_LMFIT lmfit>=${LMFIT_FIND_VERSION})
+ endif()
+ else()
+ pkg_check_modules(PC_LMFIT lmfit)
+ if (PC_LMFIT_VERSION)
+ string(REGEX REPLACE "^([0-9]+):([0-9]+)" "\\1.\\2" LMFIT_VERSION "${PC_LMFIT_VERSION}")
+ endif()
+ endif()
+endif()
+
+# Try to find lmfit, perhaps with help from pkg-config
+find_path(LMFIT_INCLUDE_DIRS lmcurve.h HINTS "${PC_LMFIT_INCLUDE_DIRS}" PATH_SUFFIXES include)
+find_library(LMFIT_LIBRARY_DIRS NAMES lmfit HINTS "${PC_LMFIT_LIBRARY_DIRS}" PATH_SUFFIXES lib64 lib)
+
+# Make sure we can also link, so that cross-compilation is properly supported
+if (LMFIT_INCLUDE_DIRS AND LMFIT_LIBRARY_DIRS)
+ include(CheckCXXSourceCompiles)
+ set(CMAKE_REQUIRED_INCLUDES ${LMFIT_INCLUDE_DIRS})
+ set(CMAKE_REQUIRED_LIBRARIES ${LMFIT_LIBRARY_DIRS})
+ check_cxx_source_compiles("#include <lmcurve.h>\nint main(){lmcurve(0,0,0,0,0,0,0,0);}" LMFIT_LINKS_OK)
+endif()
+
+if (LMFIT_LINKS_OK)
+ set(LMFIT_INCLUDE_DIR ${LMFIT_INCLUDE_DIRS})
+ set(LMFIT_LIBRARIES ${LMFIT_LIBRARY_DIRS})
+endif()
+
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(lmfit
+ FOUND_VAR
+ LMFIT_FOUND
+ REQUIRED_VARS
+ LMFIT_INCLUDE_DIR
+ LMFIT_LIBRARIES
+ LMFIT_LINKS_OK
+ VERSION_VAR
+ LMFIT_VERSION)
+
+mark_as_advanced(LMFIT_INCLUDE_DIRS LMFIT_LIBRARY_DIRS)
+
+cmake_pop_check_state()
--- /dev/null
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2016, 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.
+#
+# 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.
+
+set(GMX_LMFIT_MINIMUM_REQUIRED_VERSION "6.1")
+set(GMX_BUNDLED_LMFIT_DIR "${CMAKE_SOURCE_DIR}/src/external/lmfit")
+
+option(GMX_EXTERNAL_LMFIT "Use external lmfit instead of compiling the version bundled with GROMACS." OFF)
+mark_as_advanced(GMX_EXTERNAL_LMFIT)
+
+macro(manage_lmfit)
+ if(GMX_EXTERNAL_LMFIT)
+ # Find an external lmfit library.
+ find_package(Lmfit ${GMX_LMFIT_MINIMUM_REQUIRED_VERSION})
+ if(NOT LMFIT_FOUND)
+ message(FATAL_ERROR "External lmfit could not be found, please adjust your pkg-config path to include the lmfit.pc file")
+ endif()
+ endif()
+endmacro()
+
+macro(get_lmfit_properties LMFIT_SOURCES_VAR LMFIT_LIBRARIES_VAR LMFIT_INCLUDE_DIR_VAR LMFIT_INCLUDE_DIR_ORDER_VAR)
+ if (GMX_EXTERNAL_LMFIT)
+ set(${LMFIT_INCLUDE_DIR_VAR} ${LMFIT_INCLUDE_DIR})
+ set(${LMFIT_INCLUDE_DIR_ORDER_VAR} "AFTER")
+ set(${LMFIT_SOURCES_VAR} "")
+ set(${LMFIT_LIBRARIES_VAR} ${LMFIT_LIBRARIES})
+ else()
+ set(${LMFIT_INCLUDE_DIR_VAR} ${GMX_BUNDLED_LMFIT_DIR})
+ set(${LMFIT_INCLUDE_DIR_ORDER_VAR} "BEFORE")
+ file(GLOB ${LMFIT_SOURCES_VAR} ${GMX_BUNDLED_LMFIT_DIR}/*.cpp)
+ set(${LMFIT_LIBRARIES_VAR} "")
+ endif()
+endmacro()
+
+manage_lmfit()
+
REQUIRED_CUDA_COMPUTE_CAPABILITY REGRESSIONTEST_VERSION
SOURCE_MD5SUM REGRESSIONTEST_MD5SUM_STRING
GMX_TNG_MINIMUM_REQUIRED_VERSION
+ GMX_LMFIT_MINIMUM_REQUIRED_VERSION
COMMENT "Configuring Sphinx configuration file")
gmx_add_sphinx_input_file(${SPHINX_CONFIG_VARS_FILE})
gmx_add_sphinx_source_files(FILES ${SPHINX_SOURCE_FILES})
('REQUIRED_OPENCL_MIN_VERSION', '@REQUIRED_OPENCL_MIN_VERSION@'),
('SOURCE_MD5SUM', '@SOURCE_MD5SUM@'),
('REGRESSIONTEST_MD5SUM', '@REGRESSIONTEST_MD5SUM_STRING@'),
- ('GMX_TNG_MINIMUM_REQUIRED_VERSION', '@GMX_TNG_MINIMUM_REQUIRED_VERSION@')
+ ('GMX_TNG_MINIMUM_REQUIRED_VERSION', '@GMX_TNG_MINIMUM_REQUIRED_VERSION@'),
+ ('GMX_LMFIT_MINIMUM_REQUIRED_VERSION', '@GMX_LMFIT_MINIMUM_REQUIRED_VERSION@')
]
by setting ``-DGMX_EXTERNAL_TNG=yes``, but TNG
|GMX_TNG_MINIMUM_REQUIRED_VERSION| is bundled in the |Gromacs|
source already.
+* An external lmfit library for Levenberg-Marquardt curve fitting
+ can be used by setting ``-DGMX_EXTERNAL_LMFIT=yes``, but lmfit
+ |GMX_LMFIT_MINIMUM_REQUIRED_VERSION| is bundled in the |Gromacs|
+ source already.
* zlib is used by TNG for compressing some kinds of trajectory data
* Building the |Gromacs| documentation is optional, and requires
ImageMagick, pdflatex, bibtex, doxygen, python 2.7, sphinx 1.2.4,
-This directory contains only the barebone version of the
-lmfit package, version 5.1. Full version is available from
+This directory contains only the barebones version of the
+lmfit package, version 6.1. Full version is available from
http://apps.jcns.fz-juelich.de/doku/sc/lmfit
-License in gromacs root directory in file COPYING
+The license under which lmfit is bundled may be found in the GROMACS
+root directory in file COPYING.
+
+This version contains minor modifications
+* to convert to C++,
+* to declare functions not used outside lmfit.cpp as static,
+* to remove some dead code, and
+* to introduce some explicit pointer casts to pacify compilers.
-Update 20151209
-In order to avoid conflicts with other version of the library all exported routines
-and data have been prepended with gmx_
+++ /dev/null
-/*
- * Library: lmfit (Levenberg-Marquardt least squares fitting)
- *
- * File: lmcurve.c
- *
- * Contents: Implements lmcurve, a simplified API for curve fitting
- * using the generic Levenberg-Marquardt routine lmmin.
- *
- * Copyright: Joachim Wuttke, Forschungszentrum Juelich GmbH (2004-2013)
- *
- * License: see ../COPYING (FreeBSD)
- *
- * Homepage: apps.jcns.fz-juelich.de/lmfit
- *
- * Note to programmers: Don't patch and fork, but copy and variate!
- * If you need to compute residues differently, then please do not patch
- * lmcurve.c, but copy it to a differently named file, and rename lmcurve(),
- * lmcurve_evaluate() and lmcurve_data_struct before adapting them to your
- * needs, like we have done in lmcurve_tyd.c.
- */
-#include "gmx_lmcurve.h"
-#include "gmx_lmmin.h"
-
-typedef struct {
- const double* t;
- const double* y;
- const double* dy;
- double (*f)(const double t, const double* par);
-} lmcurve_data_struct;
-
-static void lmcurve_evaluate(
- const double* par, const int m_dat, const void* data, double* fvec,
- int* info)
-{
- lmcurve_data_struct* D = (lmcurve_data_struct*)data;
- int i;
- for (i = 0; i < m_dat; i++)
- {
- double dy = D->dy[i];
- if (dy == 0)
- {
- dy = 1;
- }
- fvec[i] = (D->y[i] - D->f(D->t[i], par))/dy;
- }
- *info = 0;
-}
-
-void gmx_lmcurve(
- const int n_par, double* par, const int m_dat,
- const double* t, const double* y, const double *dy,
- double (*f)(const double t, const double* par),
- const lm_control_struct* control, lm_status_struct* status)
-{
- lmcurve_data_struct data = { t, y, dy, f };
-
- gmx_lmmin(n_par, par, m_dat, (const void*)&data, lmcurve_evaluate,
- control, status);
-}
+++ /dev/null
-/*
- * Library: lmfit (Levenberg-Marquardt least squares fitting)
- *
- * File: lmcurve.h
- *
- * Contents: Declarations for Levenberg-Marquardt curve fitting.
- *
- * Copyright: Joachim Wuttke, Forschungszentrum Juelich GmbH (2004-2013)
- *
- * License: see ../COPYING (FreeBSD)
- *
- * Homepage: apps.jcns.fz-juelich.de/lmfit
- */
-
-#ifndef GMX_LMCURVE_H
-#define GMX_LMCURVE_H
-
-#include "gmx_lmstruct.h"
-
-void gmx_lmcurve( const int n_par, double *par, const int m_dat,
- const double *t, const double *y, const double *dy,
- double (*f)(const double t, const double *par ),
- const lm_control_struct *control,
- lm_status_struct *status );
-
-#endif /* GMX_LMCURVE_H */
#include <stdio.h>
#include <math.h>
#include <float.h>
-#include "gmx_lmmin.h"
+#include "lmmin.h"
static double lm_enorm(int n, const double* x);
*/
/* Predefined control parameter sets (msgfile=NULL means stdout). */
-const lm_control_struct gmx_lm_control_double = {
+const lm_control_struct lm_control_double = {
LM_USERTOL, LM_USERTOL, LM_USERTOL, LM_USERTOL,
100., 100, 1, NULL, 0, -1, -1};
-const lm_control_struct gmx_lm_control_float = {
+const lm_control_struct lm_control_float = {
1.e-7, 1.e-7, 1.e-7, 1.e-7,
100., 100, 1, NULL, 0, -1, -1};
/* Message texts (indexed by status.info) */
/******************************************************************************/
-const char* gmx_lm_infmsg[] = {
+const char* lm_infmsg[] = {
"found zero (sum of squares below underflow limit)",
"converged (the relative error in the sum of squares is at most tol)",
"converged (the relative error of the parameter vector is at most tol)",
/* lmmin (main minimization routine) */
/******************************************************************************/
-void gmx_lmmin(const int n, double* x, const int m, const void* data,
- void (*evaluate)(const double* par, const int m_dat,
- const void* data, double* fvec, int* userbreak),
- const lm_control_struct* C, lm_status_struct* S)
+void lmmin(const int n, double* x, const int m, const void* data,
+ void (*evaluate)(const double* par, const int m_dat,
+ const void* data, double* fvec, int* userbreak),
+ const lm_control_struct* C, lm_status_struct* S)
{
int j, i;
double actred, dirder, fnorm, fnorm1, gnorm, pnorm, prered, ratio, step,
* Homepage: apps.jcns.fz-juelich.de/lmfit
*/
-#ifndef GMX_LMMIN_H
-#define GMX_LMMIN_H
+#ifndef LMMIN_H
+#define LMMIN_H
-#include "gmx_lmstruct.h"
+#include "lmstruct.h"
/*! \brief
* Levenberg-Marquardt minimization.
* status contains OUTPUT variables that inform about the fit result,
* as declared and explained in lmstruct.h
*/
-void gmx_lmmin( const int n_par, double *par, const int m_dat, const void *data,
- void (*evaluate) (const double *par, const int m_dat, const void *data,
- double *fvec, int *userbreak),
- const lm_control_struct *control, lm_status_struct *status );
+void lmmin( const int n_par, double *par, const int m_dat, const void *data,
+ void (*evaluate) (const double *par, const int m_dat, const void *data,
+ double *fvec, int *userbreak),
+ const lm_control_struct *control, lm_status_struct *status );
-#endif /* GMX_LMMIN_H */
+#endif /* LMMIN_H */
* Homepage: apps.jcns.fz-juelich.de/lmfit
*/
-#ifndef GMX_LMSTRUCT_H
-#define GMX_LMSTRUCT_H
+#ifndef LMSTRUCT_H
+#define LMSTRUCT_H
#include <stdio.h>
} lm_status_struct;
/* Preset (and recommended) control parameter settings. */
-extern const lm_control_struct gmx_lm_control_double;
-extern const lm_control_struct gmx_lm_control_float;
+extern const lm_control_struct lm_control_double;
+extern const lm_control_struct lm_control_float;
/* Preset message texts. */
-extern const char *gmx_lm_infmsg[];
-extern const char *gmx_lm_shortmsg[];
+extern const char* lm_infmsg[];
+extern const char* lm_shortmsg[];
-#endif /* GMX_LMSTRUCT_H */
+#endif /* LMSTRUCT_H */
list(APPEND LIBGROMACS_SOURCES ${TNG_SOURCES})
tng_set_source_properties(WITH_ZLIB ${HAVE_ZLIB})
+get_lmfit_properties(LMFIT_SOURCES LMFIT_LIBRARIES_TO_LINK LMFIT_INCLUDE_DIRECTORY LMFIT_INCLUDE_DIR_ORDER)
+include_directories(${LMFIT_INCLUDE_DIR_ORDER} SYSTEM "${LMFIT_INCLUDE_DIRECTORY}")
+list(APPEND LIBGROMACS_SOURCES ${LMFIT_SOURCES})
+
configure_file(version.h.cmakein version.h)
gmx_install_headers(
analysisdata.h
${TNG_IO_LIBRARIES}
${FFT_LIBRARIES} ${LINEAR_ALGEBRA_LIBRARIES}
${XML_LIBRARIES}
+ ${LMFIT_LIBRARIES_TO_LINK}
${THREAD_LIB} ${GMX_SHARED_LINKER_FLAGS} ${OPENCL_LIBRARIES}
${GMX_STDLIB_LIBRARIES})
set_target_properties(libgromacs PROPERTIES
# 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/*.cpp)
-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()
#include <algorithm>
-#include "external/lmfit/gmx_lmcurve.h"
+#include <lmstruct.h>
#include "gromacs/correlationfunctions/integrate.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
+#include "gmx_lmcurve.h"
+
/*! \brief Number of parameters for each fitting function */
static const int nfp_ffn[effnNR] = { 0, 1, 2, 3, 5, 7, 9, 2, 4, 3, 6 };
/* Using default control structure for double precision fitting that
* comes with the lmfit package (i.e. from the include file).
*/
- control = gmx_lm_control_double;
+ control = lm_control_double;
control.verbosity = (bVerbose ? 1 : 0);
control.n_maxpri = 0;
control.m_maxpri = 0;
{
printf("status: fnorm = %g, nfev = %d, userbreak = %d\noutcome = %s\n",
status->fnorm, status->nfev, status->userbreak,
- gmx_lm_infmsg[status->outcome]);
+ lm_infmsg[status->outcome]);
}
if (bVerbose)
{
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2016, 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.
+ *
+ * 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.
+ */
+/*! \internal
+ * \file
+ * \brief
+ * Defines a driver routine for lmfit, and a callback for it to use.
+ *
+ * \author David van der Spoel <david.vanderspoel@icm.uu.se>
+ * \ingroup module_correlationfunctions
+ */
+#include "gmxpre.h"
+
+#include "gmx_lmcurve.h"
+
+#include <lmmin.h>
+#include <lmstruct.h>
+
+typedef struct {
+ const double* t;
+ const double* y;
+ const double* dy;
+ double (*f)(const double t, const double* par);
+} lmcurve_data_struct;
+
+//! Callback function used by lmmin
+static void lmcurve_evaluate(
+ const double* par, const int m_dat, const void* data, double* fvec,
+ int* info)
+{
+ lmcurve_data_struct* D = (lmcurve_data_struct*)data;
+ int i;
+ for (i = 0; i < m_dat; i++)
+ {
+ double dy = D->dy[i];
+ if (dy == 0)
+ {
+ dy = 1;
+ }
+ fvec[i] = (D->y[i] - D->f(D->t[i], par))/dy;
+ }
+ *info = 0;
+}
+
+void gmx_lmcurve(
+ const int n_par, double* par, const int m_dat,
+ const double* t, const double* y, const double *dy,
+ double (*f)(double t, const double* par),
+ const lm_control_struct* control, lm_status_struct* status)
+{
+ lmcurve_data_struct data = { t, y, dy, f };
+
+ lmmin(n_par, par, m_dat, (const void*)&data, lmcurve_evaluate,
+ control, status);
+}
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2016, 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.
+ *
+ * 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.
+ */
+/*! \libinternal
+ * \file
+ * \brief
+ * Declares a driver routine for lmfit.
+ *
+ * \author David van der Spoel <david.vanderspoel@icm.uu.se>
+ * \ingroup module_correlationfunctions
+ */
+#ifndef GMX_CORRELATION_FUNCTIONS_GMX_LMCURVE_H
+#define GMX_CORRELATION_FUNCTIONS_GMX_LMCURVE_H
+
+#include <lmstruct.h>
+
+//! Calls lmmin with the given data, with callback function \c f.
+void gmx_lmcurve( const int n_par, double *par, const int m_dat,
+ const double *t, const double *y, const double *dy,
+ double (*f)(double t, const double *par ),
+ const lm_control_struct *control,
+ lm_status_struct *status );
+
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff