diff --git a/ChangeLog b/ChangeLog index b3e4837c..de96b601 100644 --- a/ChangeLog +++ b/ChangeLog @@ -1,11 +1,11 @@ #--------------------------------------------------------------------- # ChangeLog -# -# $Id$ #--------------------------------------------------------------------- changes since 0.11.0 =================================== +NEW 2014-02-07 added new internal field functions internFldGK and internFldLL to + PTheory. Online documentation still missing. NEW 2013-09-10 add a stretched Kubo-Toyabe function to the PTheory class, including an update of the docu. NEW 2013-02-14 (i) adding t0 estimate for single histogram fits. The estimate diff --git a/configure.ac b/configure.ac index 5bff03eb..87131cfd 100644 --- a/configure.ac +++ b/configure.ac @@ -1,7 +1,7 @@ AC_REVISION([$Id$]) -AC_PREREQ(2.59) -AC_INIT(musrfit, 0.11.0, andreas.suter@psi.ch) +AC_PREREQ(2.63) +AC_INIT([musrfit],[0.11.0],[andreas.suter@psi.ch]) AC_CONFIG_AUX_DIR(admin) AC_CANONICAL_HOST #AC_MSG_RESULT([${host} ${host_cpu} ${host_vendor} ${host_os}]) @@ -218,8 +218,8 @@ m4_ifdef([LT_INIT], LT_LANG([C++]) LT_LANG([C])], [m4_defun([_LT_AC_LANG_F77_CONFIG], [:]) - AM_DISABLE_STATIC - AM_PROG_LIBTOOL + AC_DISABLE_STATIC([]) + LT_INIT AC_PROG_CXX AC_PROG_CC]) @@ -229,7 +229,7 @@ dnl ----------------------------------------------- FFTW3_FOUND=0 AC_ARG_WITH([fftw3], - [AC_HELP_STRING([--with-fftw3],[prefix of FFTW3 installation, e.g. /usr/local or /usr])], + [AS_HELP_STRING([--with-fftw3],[prefix of FFTW3 installation, e.g. /usr/local or /usr])], [FFTW3_PREFIX=$with_fftw3 AC_MSG_CHECKING([whether FFTW3 can be found at the specified location]) if !(test -r ${FFTW3_PREFIX}/include/fftw3.h); then @@ -275,7 +275,7 @@ dnl ----------------------------------------------- GSL_FOUND=0 AC_ARG_WITH([gsl], - [AC_HELP_STRING([--with-gsl],[prefix of GSL installation. e.g. /usr/local or /usr])], + [AS_HELP_STRING([--with-gsl],[prefix of GSL installation. e.g. /usr/local or /usr])], [GSL_PREFIX=$with_gsl AC_MSG_CHECKING([whether GSL can be found at the specified location]) if !(test -r ${GSL_PREFIX}/include/gsl/gsl_sf_hyperg.h); then @@ -323,7 +323,7 @@ dnl ----------------------------------------------- BOOST_FOUND=0 AC_ARG_WITH([boostinc], - [AC_HELP_STRING([--with-boostinc],[path to the header files of the BOOST installation, e.g. /usr/local/include or /usr/include])], + [AS_HELP_STRING([--with-boostinc],[path to the header files of the BOOST installation, e.g. /usr/local/include or /usr/include])], [BOOST_INCLUDE=$with_boostinc AC_MSG_CHECKING([whether BOOST can be found at the specified location]) if !(test -r ${BOOST_INCLUDE}/boost/spirit.hpp) && !(test -r ${BOOST_INCLUDE}/boost/spirit/include/classic_spirit.hpp); then @@ -371,7 +371,7 @@ dnl Ask user for path to libxml2 dnl ----------------------------------------------- LIBXML2_FOUND=0 AC_ARG_WITH([libxml2], - [AC_HELP_STRING([--with-libxml2],[prefix of the libxml2 installation, e.g. /usr/local/include])], + [AS_HELP_STRING([--with-libxml2],[prefix of the libxml2 installation, e.g. /usr/local/include])], [LIBXML2_PREFIX=$with_libxml2 AC_MSG_CHECKING([whether libxml2 can be found at the specified location]) if !(test -r ${LIBXML2_PREFIX}/libxml2/libxml/xmlreader.h) && !(test -r ${LIBXML2_PREFIX}/libxml2/libxml/parser.h) && !(test -r ${LIBXML2_PREFIX}/libxml2/libxml/xmlschemas.h); then @@ -466,11 +466,11 @@ AC_SUBST(ROOT_CFLAGS) dnl ----------------------------------------------- dnl Check for NeXus, HDF5, etc. dnl ----------------------------------------------- -AC_ARG_ENABLE([NeXus], [AC_HELP_STRING([--enable-NeXus], [build optional NeXus support [default=no]])], +AC_ARG_ENABLE([NeXus], [AS_HELP_STRING([--enable-NeXus],[build optional NeXus support [default=no]])], [ # checking for hdf4 AC_ARG_WITH([hdf4], - [AC_HELP_STRING([--with-hdf4], [prefix of the HDF4 installation (needed for NeXus), e.g. /usr/local/hdf4 or /opt/hdf4])], + [AS_HELP_STRING([--with-hdf4],[prefix of the HDF4 installation (needed for NeXus), e.g. /usr/local/hdf4 or /opt/hdf4])], [HDF4_PREFIX=$with_hdf4 AC_MSG_CHECKING([whether HDF4 can be found at the specified location]) if !(test -r ${HDF4_PREFIX}/include/hdf.h); then @@ -510,7 +510,7 @@ AC_ARG_ENABLE([NeXus], [AC_HELP_STRING([--enable-NeXus], [build optional NeXus s # checking for hdf5 AC_ARG_WITH([hdf5], - [AC_HELP_STRING([--with-hdf5], [prefix of the HDF5 installation (needed for NeXus), e.g. /usr/local/hdf5 or /opt/hdf5])], + [AS_HELP_STRING([--with-hdf5],[prefix of the HDF5 installation (needed for NeXus), e.g. /usr/local/hdf5 or /opt/hdf5])], [HDF5_PREFIX=$with_hdf5 AC_MSG_CHECKING([whether HDF5 can be found at the specified location]) if !(test -r ${HDF5_PREFIX}/include/hdf5.h); then @@ -548,7 +548,7 @@ AC_ARG_ENABLE([NeXus], [AC_HELP_STRING([--enable-NeXus], [build optional NeXus s # checking for NeXus NEXUS_FOUND=0 AC_ARG_WITH([nexus], - [AC_HELP_STRING([--with-nexus], [prefix of the NeXus installation, e.g. /usr/local])], + [AS_HELP_STRING([--with-nexus],[prefix of the NeXus installation, e.g. /usr/local])], [NEXUS_PREFIX=$with_nexus AC_MSG_CHECKING([whether NeXus can be found at the specified location]) if !(test -r ${NEXUS_PREFIX}/include/napi.h); then @@ -601,11 +601,11 @@ dnl ----------------------------------------------- dnl Ask user if BMWlibs should be built and where to find the CUBA installation dnl ----------------------------------------------- -AC_ARG_ENABLE([BMWlibs], [AC_HELP_STRING([--enable-BMWlibs],[build optional BMW plug-ins [default=no]])], +AC_ARG_ENABLE([BMWlibs], [AS_HELP_STRING([--enable-BMWlibs],[build optional BMW plug-ins [default=no]])], [CUBA_FOUND=0 BUILD_CUBA=0 AC_ARG_WITH([cuba], - [AC_HELP_STRING([--with-cuba],[prefix of CUBA installation, e.g. /usr/local or /usr])], + [AS_HELP_STRING([--with-cuba],[prefix of CUBA installation, e.g. /usr/local or /usr])], [CUBA_PREFIX=$with_cuba AC_MSG_CHECKING([whether CUBA can be found at the specified location]) if !(test -r ${CUBA_PREFIX}/include/cuba.h); then @@ -653,7 +653,17 @@ AC_ARG_ENABLE([BMWlibs], [AC_HELP_STRING([--enable-BMWlibs],[build optional BMW AC_C_CONST AC_C_INLINE - AC_C_LONG_DOUBLE + AC_DIAGNOSE([obsolete],[The macro `AC_C_LONG_DOUBLE' is obsolete. +You should use `AC_TYPE_LONG_DOUBLE' or `AC_TYPE_LONG_DOUBLE_WIDER' instead. +])dnl + + AC_TYPE_LONG_DOUBLE_WIDER + ac_cv_c_long_double=$ac_cv_type_long_double_wider + if test $ac_cv_c_long_double = yes; then + AC_DEFINE([HAVE_LONG_DOUBLE],[1],[Define to 1 if the type `long double' works and has more range or + precision than `double'.]) + fi + AC_CHECK_FUNCS([powl]) AC_CHECK_FUNCS([erf]) @@ -721,7 +731,7 @@ dnl ----------------------------------------------- dnl Ask user if ASlibs should be built dnl ----------------------------------------------- -AC_ARG_ENABLE([ASlibs], [AC_HELP_STRING([--enable-ASlibs],[build optional AS plug-ins [default=no]])],[BUILD_AS_LIBS=1], [BUILD_AS_LIBS=0]) +AC_ARG_ENABLE([ASlibs], [AS_HELP_STRING([--enable-ASlibs],[build optional AS plug-ins [default=no]])],[BUILD_AS_LIBS=1], [BUILD_AS_LIBS=0]) dnl ----------------------------------------------- dnl Set some paths and flags for PMusr, MusrRoot, TLemRunHeader, Class_MuSR_PSI, mud, NeXus (if enabled), etc. @@ -810,7 +820,7 @@ dnl ----------------------------------------------- dnl Ask user if OpenMP support should be disabled (used for parallel chisq calculation and in libFitPofB) dnl ----------------------------------------------- -AC_ARG_ENABLE([omp], [AC_HELP_STRING([--enable-omp],[build musrfit with OpenMP support [default=yes]])]) +AC_ARG_ENABLE([omp], [AS_HELP_STRING([--enable-omp],[build musrfit with OpenMP support [default=yes]])]) if test "x$enable_omp" != "xno"; then SAVED_CXXFLAGS="$CXXFLAGS" @@ -825,7 +835,7 @@ dnl ----------------------------------------------- dnl Ask user if the building of musredit/musrgui should be disabled dnl ----------------------------------------------- -AC_ARG_ENABLE([editor], [AC_HELP_STRING([--enable-editor],[check for Qt and build musredit or musrgui [default=yes]])]) +AC_ARG_ENABLE([editor], [AS_HELP_STRING([--enable-editor],[check for Qt and build musredit or musrgui [default=yes]])]) if test "x$enable_editor" != "xno"; then @@ -847,7 +857,7 @@ if test "x$enable_editor" != "xno"; then QTEDITOR=none AC_ARG_WITH([qt3], - [AC_HELP_STRING([--with-qt3],[prefix of the Qt3 installation, e.g. /usr/lib/qt-3.3])], + [AS_HELP_STRING([--with-qt3],[prefix of the Qt3 installation, e.g. /usr/lib/qt-3.3])], [QT3_PREFIX=$with_qt3 AC_MSG_CHECKING([whether qmake for Qt3 can be found at the specified location]) for QMAKE in qmake qmake-qt3 @@ -876,7 +886,7 @@ if test "x$enable_editor" != "xno"; then ) AC_ARG_WITH([qt4], - [AC_HELP_STRING([--with-qt4],[prefix of the Qt4 installation, e.g. /opt/qt-4.7])], + [AS_HELP_STRING([--with-qt4],[prefix of the Qt4 installation, e.g. /opt/qt-4.7])], [QT4_PREFIX=$with_qt4 AC_MSG_CHECKING([whether qmake for Qt4 can be found at the specified location]) for QMAKE in qmake qmake-qt4 diff --git a/src/classes/PTheory.cpp b/src/classes/PTheory.cpp index 6aafe332..9da9847c 100644 --- a/src/classes/PTheory.cpp +++ b/src/classes/PTheory.cpp @@ -5,12 +5,10 @@ Author: Andreas Suter e-mail: andreas.suter@psi.ch - $Id$ - ***************************************************************************/ /*************************************************************************** - * Copyright (C) 2007-2013 by Andreas Suter * + * Copyright (C) 2007-2014 by Andreas Suter * * andreas.suter@psi.ch * * * * This program is free software; you can redistribute it and/or modify * @@ -460,13 +458,21 @@ Double_t PTheory::Func(register Double_t t, const PDoubleVector& paramValues, co return Abragam(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); break; + case THEORY_TF_COS: + return TFCos(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + + fAdd->Func(t, paramValues, funcValues); + break; case THEORY_INTERNAL_FIELD: return InternalField(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); break; - case THEORY_TF_COS: - return TFCos(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + - fAdd->Func(t, paramValues, funcValues); + case THEORY_INTERNAL_FIELD_KORNILOV: + return InternalFieldGK(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + + fAdd->Func(t, paramValues, funcValues); + break; + case THEORY_INTERNAL_FIELD_LARKIN: + return InternalFieldLL(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + + fAdd->Func(t, paramValues, funcValues); break; case THEORY_BESSEL: return Bessel(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues) + @@ -559,11 +565,17 @@ Double_t PTheory::Func(register Double_t t, const PDoubleVector& paramValues, co case THEORY_ABRAGAM: return Abragam(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); break; + case THEORY_TF_COS: + return TFCos(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); + break; case THEORY_INTERNAL_FIELD: return InternalField(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); break; - case THEORY_TF_COS: - return TFCos(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); + case THEORY_INTERNAL_FIELD_KORNILOV: + return InternalFieldGK(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); + break; + case THEORY_INTERNAL_FIELD_LARKIN: + return InternalFieldLL(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); break; case THEORY_BESSEL: return Bessel(t, paramValues, funcValues) * fMul->Func(t, paramValues, funcValues); @@ -649,11 +661,17 @@ Double_t PTheory::Func(register Double_t t, const PDoubleVector& paramValues, co case THEORY_ABRAGAM: return Abragam(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); break; + case THEORY_TF_COS: + return TFCos(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); + break; case THEORY_INTERNAL_FIELD: return InternalField(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); break; - case THEORY_TF_COS: - return TFCos(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); + case THEORY_INTERNAL_FIELD_KORNILOV: + return InternalFieldGK(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); + break; + case THEORY_INTERNAL_FIELD_LARKIN: + return InternalFieldLL(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); break; case THEORY_BESSEL: return Bessel(t, paramValues, funcValues) + fAdd->Func(t, paramValues, funcValues); @@ -737,11 +755,17 @@ Double_t PTheory::Func(register Double_t t, const PDoubleVector& paramValues, co case THEORY_ABRAGAM: return Abragam(t, paramValues, funcValues); break; + case THEORY_TF_COS: + return TFCos(t, paramValues, funcValues); + break; case THEORY_INTERNAL_FIELD: return InternalField(t, paramValues, funcValues); break; - case THEORY_TF_COS: - return TFCos(t, paramValues, funcValues); + case THEORY_INTERNAL_FIELD_KORNILOV: + return InternalFieldGK(t, paramValues, funcValues); + break; + case THEORY_INTERNAL_FIELD_LARKIN: + return InternalFieldLL(t, paramValues, funcValues); break; case THEORY_BESSEL: return Bessel(t, paramValues, funcValues); @@ -1955,6 +1979,47 @@ Double_t PTheory::Abragam(register Double_t t, const PDoubleVector& paramValues, (TMath::Exp(-gamma_t)-1.0+gamma_t)); } +//-------------------------------------------------------------------------- +/** + *

theory function: cosine including phase + * + * \f[ = \cos(2\pi\nu t + \varphi) \f] + * or the time shifted version of it. + * + * meaning of paramValues: \f$\nu\f$, \f$\varphi\f$ [, \f$t_{\rm shift}\f$] + * + * return: function value + * + * \param t time in \f$(\mu\mathrm{s})\f$, or x-axis value for non-muSR fit + * \param paramValues parameter values + * \param funcValues vector with the functions (i.e. functions of the parameters) + */ +Double_t PTheory::TFCos(register Double_t t, const PDoubleVector& paramValues, const PDoubleVector& funcValues) const +{ + // expected parameters: phase frequency [tshift] + + Double_t val[3]; + + assert(fParamNo.size() <= 3); + + // check if FUNCTIONS are used + for (UInt_t i=0; i theory function: internal field function @@ -1999,12 +2064,12 @@ Double_t PTheory::InternalField(register Double_t t, const PDoubleVector& paramV //-------------------------------------------------------------------------- /** - *

theory function: cosine including phase + *

theory function: internal field function Gauss-Kornilov (see Physics Letters A 153, 364 (1991)). * - * \f[ = \cos(2\pi\nu t + \varphi) \f] - * or the time shifted version of it. + * \f[ = \alpha\,\left[\cos(2\pi\nu t)-\frac{\sigma^2 t}{2\pi\nu}\sin(2\pi\nu t)\right]\exp(-[\sigma t]^2/2)+(1-\alpha)\,\exp(-(\lambda t)^\beta)\f] + * or the time shifted version of it. For the powder averaged case, \f$\alpha=2/3\f$. * - * meaning of paramValues: \f$\nu\f$, \f$\varphi\f$ [, \f$t_{\rm shift}\f$] + * meaning of paramValues: \f$\alpha\f$, \f$\nu\f$, \f$\sigma\f$, \f$\lambda\f$, \f$\beta\f$ [, \f$t_{\rm shift}\f$] * * return: function value * @@ -2012,13 +2077,13 @@ Double_t PTheory::InternalField(register Double_t t, const PDoubleVector& paramV * \param paramValues parameter values * \param funcValues vector with the functions (i.e. functions of the parameters) */ -Double_t PTheory::TFCos(register Double_t t, const PDoubleVector& paramValues, const PDoubleVector& funcValues) const +Double_t PTheory::InternalFieldGK(register Double_t t, const PDoubleVector& paramValues, const PDoubleVector& funcValues) const { - // expected parameters: phase frequency [tshift] + // expected parameters: [0]:fraction [1]:frequency [2]:sigma [3]:lambda [4]:beta [[5]:tshift] - Double_t val[3]; + Double_t val[6]; - assert(fParamNo.size() <= 3); + assert(fParamNo.size() <= 6); // check if FUNCTIONS are used for (UInt_t i=0; i theory function: internal field function Lorentz-Larkin (see Physica B: Condensed Matter 289-290, 153 (2000)). + * + * \f[ = \alpha\,\left[\cos(2\pi\nu t)-\frac{a}{2\pi\nu}\sin(2\pi\nu t)\right]\exp(-a t)+(1-\alpha)\,\exp(-(\lambda t)^\beta)\f] + * or the time shifted version of it. For the powder averaged case, \f$\alpha=2/3\f$. + * + * meaning of paramValues: \f$\alpha\f$, \f$\nu\f$, \f$a\f$, \f$\lambda\f$, \f$\beta\f$ [, \f$t_{\rm shift}\f$] + * + * return: function value + * + * \param t time in \f$(\mu\mathrm{s})\f$, or x-axis value for non-muSR fit + * \param paramValues parameter values + * \param funcValues vector with the functions (i.e. functions of the parameters) + */ +Double_t PTheory::InternalFieldLL(register Double_t t, const PDoubleVector& paramValues, const PDoubleVector& funcValues) const +{ + // expected parameters: [0]:fraction [1]:frequency [2]:a [3]:lambda [4]:beta [[5]:tshift] + + Double_t val[6]; + + assert(fParamNo.size() <= 6); + + // check if FUNCTIONS are used + for (UInt_t i=0; i