From e73ded00787af6c22d41ae8bef2396ce01d9429d Mon Sep 17 00:00:00 2001 From: "Jonas A. Krieger" Date: Wed, 15 Aug 2018 10:38:21 +0200 Subject: [PATCH 01/10] Cleaned up libBNMR a bit. --- src/external/libBNMR/TBNMR.cpp | 16 ++-------------- src/external/libBNMR/TBNMR.h | 22 +++++----------------- src/external/libBNMR/TBNMRLinkDef.h | 1 - 3 files changed, 7 insertions(+), 32 deletions(-) diff --git a/src/external/libBNMR/TBNMR.cpp b/src/external/libBNMR/TBNMR.cpp index 245f820c..8365b7fd 100644 --- a/src/external/libBNMR/TBNMR.cpp +++ b/src/external/libBNMR/TBNMR.cpp @@ -39,20 +39,10 @@ #define PI 3.14159265358979323846 #define TWOPI 6.28318530717958647692 -ClassImp(TBNMR) // for the ROOT-dictionary -ClassImp(ExpRlx) +ClassImp(ExpRlx) // for the ROOT-dictionary ClassImp(SExpRlx) ClassImp(MLRes) -double TBNMR::operator()(double x, const vector &par) const { - assert(par.size()==1); // make sure the number of parameters handed to the function is correct - - double arg(par[0]*x); - - if(!arg) - return 1.0; - return sin(arg)/arg; -} double ExpRlx::operator()(double x, const vector &par) const { assert(par.size()==2); // make sure the number of parameters handed to the function is correct @@ -81,10 +71,8 @@ double SExpRlx::operator()(double x, const vector &par) const { // par[0] time of beam off // par[1] is the relaxation rate // par[2] is the exponent - double tau_p; - double y; - tau_p = (tau_Li/(1.+par[1]*tau_Li)); + double y; if ( x >= 0 && x <= par[0] ) { diff --git a/src/external/libBNMR/TBNMR.h b/src/external/libBNMR/TBNMR.h index 2304ff99..81c827a1 100644 --- a/src/external/libBNMR/TBNMR.h +++ b/src/external/libBNMR/TBNMR.h @@ -35,25 +35,11 @@ #include #include +#ifndef LIBBNMRH +#define LIBBNMRH + using namespace std; -class TBNMR : public PUserFcnBase { - -public: - // default constructor and destructor - TBNMR(){} - ~TBNMR(){} - - Bool_t NeedGlobalPart() const { return false; } - void SetGlobalPart(vector &globalPart, UInt_t idx) { } - Bool_t GlobalPartIsValid() const { return true; } - - // function operator - double operator()(double, const vector&) const; - - // definition of the class for the ROOT-dictionary - ClassDef(TBNMR,1) -}; class ExpRlx : public PUserFcnBase { @@ -108,3 +94,5 @@ public: // definition of the class for the ROOT-dictionary ClassDef(MLRes,1) }; + +#endif //LIBBNMRH \ No newline at end of file diff --git a/src/external/libBNMR/TBNMRLinkDef.h b/src/external/libBNMR/TBNMRLinkDef.h index ab23c35f..c01f0e07 100644 --- a/src/external/libBNMR/TBNMRLinkDef.h +++ b/src/external/libBNMR/TBNMRLinkDef.h @@ -35,7 +35,6 @@ #pragma link off all classes; #pragma link off all functions; -#pragma link C++ class TBNMR+; #pragma link C++ class ExpRlx+; #pragma link C++ class SExpRlx+; #pragma link C++ class MLRes+; From 32f8535926b5b18667d57e2aa82e990fe0342fe5 Mon Sep 17 00:00:00 2001 From: "Jonas A. Krieger" Date: Wed, 15 Aug 2018 14:51:51 +0200 Subject: [PATCH 02/10] Speed up of SExpRlx by a factor of ~5 by using static TF1s. Might not be thread save. --- src/external/libBNMR/TBNMR.cpp | 29 +++++++++++------------------ src/external/libBNMR/TBNMR.h | 10 ++++++++-- 2 files changed, 19 insertions(+), 20 deletions(-) diff --git a/src/external/libBNMR/TBNMR.cpp b/src/external/libBNMR/TBNMR.cpp index 8365b7fd..b49c741a 100644 --- a/src/external/libBNMR/TBNMR.cpp +++ b/src/external/libBNMR/TBNMR.cpp @@ -30,9 +30,6 @@ ***************************************************************************/ #include "TBNMR.h" -#include "TF1.h" -#include "Math/WrappedTF1.h" -#include "Math/GaussIntegrator.h" #define tau_Li 1210 #define gamma_Li 6.3018 // In units kHz/mT @@ -65,6 +62,11 @@ double ExpRlx::operator()(double x, const vector &par) const { return y; } + +//initialize Integrators +TF1 SExpRlx::sexp1=TF1("sexp", "exp(-([0]-x)/[3])*exp(-pow(([1]*([0]-x)),[2]))", 0.0, 20000.0); +TF1 SExpRlx::sexp2=TF1("sexp", "exp(-([3]-x)/[4])*exp(-pow(([1]*([0]-x)),[2]))", 0.0, 20000.0); + double SExpRlx::operator()(double x, const vector &par) const { assert(par.size()==3); // make sure the number of parameters handed to the function is correct @@ -72,23 +74,14 @@ double SExpRlx::operator()(double x, const vector &par) const { // par[1] is the relaxation rate // par[2] is the exponent - double y; - - - if ( x >= 0 && x <= par[0] ) { - TF1 sexp("sexp", "exp(-([0]-x)/[3])*exp(-pow(([1]*([0]-x)),[2]))", 0.0, 20000.0); - sexp.SetParameters(x, par[1], par[2],tau_Li); - sexp.SetNpx(1000); - y=sexp.Integral(0.0,x)/(1-exp(-x/tau_Li))/tau_Li; + if ( x >= 0 && x <= par[0] ) { + sexp1.SetParameters(x, par[1], par[2],tau_Li); + return sexp1.Integral(0.0,x)/(1-exp(-x/tau_Li))/tau_Li; } else if ( x > par[0] ) { - TF1 sexp("sexp", "exp(-([3]-x)/[4])*exp(-pow(([1]*([0]-x)),[2]))", 0.0, 20000.0); - sexp.SetParameters(x, par[1], par[2], par[0],tau_Li); - sexp.SetNpx(1000); - y=sexp.Integral(0.0,par[0])/(1-exp(-par[0]/tau_Li))/tau_Li; - } else { - y = 0; + sexp2.SetParameters(x, par[1], par[2], par[0],tau_Li); + return sexp2.Integral(0.0,par[0])/(1-exp(-par[0]/tau_Li))/tau_Li; } - return y; + return 0; } double MLRes::operator()(double x, const vector &par) const { diff --git a/src/external/libBNMR/TBNMR.h b/src/external/libBNMR/TBNMR.h index 81c827a1..79dbe22d 100644 --- a/src/external/libBNMR/TBNMR.h +++ b/src/external/libBNMR/TBNMR.h @@ -31,6 +31,9 @@ #include "PUserFcnBase.h" +#include "TF1.h" +#include "Math/WrappedTF1.h" +#include "Math/GaussIntegrator.h" #include #include #include @@ -63,7 +66,7 @@ class SExpRlx : public PUserFcnBase { public: // default constructor and destructor - SExpRlx(){} + SExpRlx(){sexp1.SetNpx(1000); sexp2.SetNpx(1000);} ~SExpRlx(){} Bool_t NeedGlobalPart() const { return false; } @@ -72,6 +75,9 @@ public: // function operator double operator()(double, const vector&) const; +private: + static TF1 sexp1; + static TF1 sexp2; // definition of the class for the ROOT-dictionary ClassDef(SExpRlx,1) @@ -95,4 +101,4 @@ public: ClassDef(MLRes,1) }; -#endif //LIBBNMRH \ No newline at end of file +#endif //LIBBNMRH From 5ec5c0be4026bb7143515778970d1bde288543ad Mon Sep 17 00:00:00 2001 From: JAK Date: Wed, 15 Aug 2018 16:35:02 +0200 Subject: [PATCH 03/10] Added libLineProfile and integrated it into automake. --- configure.ac | 1 + src/external/libBNMR/Makefile.am | 1 + .../libBNMR/libLineProfile/LineProfile.pdf | Bin 0 -> 226087 bytes .../libBNMR/libLineProfile/LineProfile.tex | 189 ++++ .../libBNMR/libLineProfile/Makefile.am | 52 ++ .../libLineProfile/Makefile.libLineProfile | 66 ++ .../libLineProfile/PSI-Logo_narrow.jpg | Bin 0 -> 50014 bytes .../libBNMR/libLineProfile/libLineProfile.cpp | 847 ++++++++++++++++++ .../libBNMR/libLineProfile/libLineProfile.h | 356 ++++++++ .../libLineProfile/libLineProfileLinkDef.h | 50 ++ 10 files changed, 1562 insertions(+) create mode 100644 src/external/libBNMR/libLineProfile/LineProfile.pdf create mode 100644 src/external/libBNMR/libLineProfile/LineProfile.tex create mode 100644 src/external/libBNMR/libLineProfile/Makefile.am create mode 100644 src/external/libBNMR/libLineProfile/Makefile.libLineProfile create mode 100644 src/external/libBNMR/libLineProfile/PSI-Logo_narrow.jpg create mode 100644 src/external/libBNMR/libLineProfile/libLineProfile.cpp create mode 100644 src/external/libBNMR/libLineProfile/libLineProfile.h create mode 100644 src/external/libBNMR/libLineProfile/libLineProfileLinkDef.h diff --git a/configure.ac b/configure.ac index 933aa13e..9efd1188 100644 --- a/configure.ac +++ b/configure.ac @@ -1288,6 +1288,7 @@ AC_CONFIG_FILES([Makefile \ src/external/libPhotoMeissner/classes/Makefile \ src/external/libGbGLF/Makefile \ src/external/libBNMR/Makefile \ + src/external/libBNMR/libLineProfile/Makefile \ src/musredit_qt5/Makefile \ src/musredit/Makefile \ src/musrgui/Makefile \ diff --git a/src/external/libBNMR/Makefile.am b/src/external/libBNMR/Makefile.am index f099256c..750017fe 100644 --- a/src/external/libBNMR/Makefile.am +++ 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&& +\end{tabular} +% +\vskip 0.3cm +\noindent\hrulefill +\vskip 1cm +% +\section*{\musrfithead plug-in for simple $\beta$-NMR resonance line shapes}% +This library contains useful functions to fit NMR and $\beta$-NMR line shapes. +The functional form of the powder averages was taken from +\href{http://dx.doi.org/10.1007/978-3-642-68756-3_2}{M. Mehring, Principles +of High Resolution NMR in Solids (Springer 1983)}. +% +The \texttt{libLineProfile} library currently contains the following functions: +\begin{description} + \item[LineGauss] + \begin{equation} + A(f)=e^{-\frac{(f-f_0)^2}{2 \sigma^2}} + \end{equation} + Gaussian line shape around $f_0$ with width $\sigma$ and height~$1$.\\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile LineGauss 1 2?\\[1.5ex] + Parameters: $f_0$, $\sigma$. + \item[LineLaplace] + \begin{equation} + A(f)=e^{-\frac{|f-f_0|}{\sigma}} + \end{equation} + Laplaceian line shape around $f_0$ with width $\sigma$ and +height~$1$.\\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile LineLaplace 1 2? +\\[1.5ex] + Parameters: $f_0$, $\sigma$. + \item[LineLorentzian] + \begin{equation} + A(f)= +\frac{\sigma^2}{4(f-f_0)^2+\sigma^2} + \end{equation} + Lorentzian line shape around $f_0$ with width $\sigma$ and +height~$1$.\\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile LineLorentzian 1 2? +\\[1.5ex] + Parameters: $f_0$, $\sigma$. + \item[LineSkewLorentzian] + \begin{equation} + A(f)= \frac{\sigma*\sigma_a}{4(f-f_0)^2+\sigma_a^2}, \quad \sigma_a=\frac{2\sigma}{1+e^{a(f-f_0)}} + \end{equation} + Skewed Lorentzian line shape around $f_0$ with width $\sigma$, +height~$1$ and skewness parameter $a$.\\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile LineSkewLorentzian 1 2 3? +\\[1.5ex] + Parameters: $f_0$, $\sigma$, $a$. + \item[LineSkewLorentzian2] + \begin{equation} + A(f)= \left\{\begin{matrix}\frac{{\sigma_1}^2}{4{(f-f_0)}^2+{\sigma_1}^2},&ff_0\end{matrix}\right. + \end{equation} + Skewed Lorentzian line shape around $f_0$ with height~$1$ and widths $\sigma_1$, + and $\sigma_2$.\\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile LineSkewLorentzian2 1 2 3? +\\[1.5ex] + Parameters: $f_0$, $\sigma_1$, $\sigma_2$. + + +\item[PowderLineAxialLor] + \begin{equation} + A(f)= I_{\mathrm ax}(f)\circledast\left( \frac{\sigma^2}{4f^2+\sigma^2} \right) + \end{equation} + Powder average of a axially symmetric interaction, convoluted with a Lorentzian. + \begin{equation}\label{eq:Iax} + I_{\mathrm ax}(f)=\left\{\begin{matrix} \frac{1}{2\sqrt{(f_\parallel-f_\perp)(f-f_\perp)}}& f\in(f_\perp,f_\parallel)\cup(f_\parallel,f_\perp)\\[6pt] 0 & \text{otherwise}\end{matrix} \right. + \end{equation} + The maximal height of the curve is normalized to $\sim$1. + \\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile PowderLineAxialLor 1 2 3? +\\[1.5ex] + Parameters: $f_\parallel$, $f_\perp$, $\sigma$. + +\item[PowderLineAxialGss] + \begin{equation} + A(f)= I_{\mathrm ax}(f)\circledast\left( e^{-\frac{(f-f_0)^2}{2 \sigma^2}} \right) + \end{equation} + Powder average of a axially symmetric interaction (Eq.~\ref{eq:Iax}), convoluted with a Gaussian. The maximal height of the curve is normalized to $\sim$1. + \\[1.5ex] + \musrfit theory line: \verb?userFcn libLineProfile PowderLineAxialGss 1 2 3? +\\[1.5ex] + Parameters: $f_\parallel$, $f_\perp$, $\sigma$. + +\item[PowderLineAsymLor] + \begin{equation} + A(f)= I(f)\circledast\left( \frac{\sigma^2}{4f^2+\sigma^2} \right) + \end{equation} + Powder average of a asymmetric interaction, convoluted with a Lorentzian. + Assume without loss of generality that $f_1f_2 \\[9pt] + \frac{K(m)}{\pi\sqrt{(f_3-f)(f_2-f_1)}},& f_2>f\geq f_1\\[9pt] + 0 & \text{otherwise} + \end{matrix} \right. \\ + m&=\left\{\begin{matrix} + \frac{(f_2-f_1)(f_3-f)}{(f_3-f_2)(f-f_1)},& f_3\geq f>f_2 \\[6pt] + \frac{(f-f_1)(f_3-f_2)}{(f_3-f)(f_2-f_1)},& f_2>f\geq f_1\\[6pt] + \end{matrix} \right. \\\label{eq:Kofm} + K(m)&=\int_0^{\pi/2}\frac{\mathrm d\varphi}{\sqrt{1-m^2\sin^2{\varphi}}}, + \end{align} + where $K(m)$ is the complete elliptic integral of the first kind. + Note that $f_1 Building shared library $(SHLIB) ..." + /bin/rm -f $(SHLIB) + $(LD) $(OBJS) $(SOFLAGS) -o $(SHLIB) + @echo "done" + +# clean up: remove all object file (and core files) +# semicolon needed to tell make there is no source +# for this target! +# +clean:; @rm -f $(OBJS) *Dict* core* + @echo "---> removing $(OBJS)" + +# +$(OBJS): %.o: %.cpp + $(CXX) $(INCLUDES) $(CXXFLAGS) -c $< + +# Generate the ROOT CINT dictionary + +LineProfileDict.cpp: LineProfile.h LineProfileLinkDef.h + @echo "Generating dictionary $@..." + rootcint -f $@ -c -p -I$(ROOTINCLUDE) $^ + +install: all + @echo "Installing shared lib: libLineProfile.so" +ifeq ($(OS),LINUX) + cp -pv $(SHLIB) $(ROOTSYS)/lib +endif + +uninstall:; +ifeq ($(OS),LINUX) + rm $(ROOTSYS)/lib/$(SHLIB) +endif + @echo "Installing shared lib: libLineProfile.so" + diff --git a/src/external/libBNMR/libLineProfile/PSI-Logo_narrow.jpg b/src/external/libBNMR/libLineProfile/PSI-Logo_narrow.jpg new file mode 100644 index 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a/src/external/libBNMR/libLineProfile/libLineProfile.cpp b/src/external/libBNMR/libLineProfile/libLineProfile.cpp new file mode 100644 index 00000000..c1137dee --- /dev/null +++ b/src/external/libBNMR/libLineProfile/libLineProfile.cpp @@ -0,0 +1,847 @@ +/**************************************************************************/ + +/*************************************************************************** + * Copyright (C) 2017 by Jonas A. Krieger * + * jonas.krieger@psi.ch * + * * + * This program is free software; you can redistribute it and/or modify * + * it under the terms of the GNU General Public License as published by * + * the Free Software Foundation; either version 2 of the License, or * + * (at your option) any later version. * + * * + * This program 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 General Public License for more details. * + * * + * You should have received a copy of the GNU General Public License * + * along with this program; if not, write to the * + * Free Software Foundation, Inc., * + * 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. * +***************************************************************************/ + +#include "libLineProfile.h" +#include //for testing purposes + +//Implement helperfunctions + +Double_t GaussianShape(Double_t x, Double_t position, Double_t width) { + if(!width){ // width=0 + if(x==position) return 1.0; + return 0.0;} + return exp(-0.5*pow((x-position)/width,2)); +} + +Double_t LaplacianShape(Double_t x, Double_t position, Double_t width) { + if(!width){ // width=0 + if(x==position) return 1.0; + return 0.0;} + return exp(-abs(x-position)/width); +} + +Double_t LorentzianShape(Double_t x, Double_t position, Double_t width) { + if(!width){ // width=0 + if(x==position) return 1.0; + return 0.0;} + + // return 2/PI*(width/(4*pow(x-position,2)+pow(width,2)));//constant Area + return (width*width/(4*(x-position)*(x-position)+width*width));//constant Height +} + + +Double_t IAxial(Double_t x, Double_t omega_par, Double_t omega_per){ + if(omega_par==omega_per) return 0; // delta function at x==omega_per, taken care of in the userfunction + if((x<=min(omega_par,omega_per))||(x>=max(omega_par,omega_per))) return 0; + if (abs(x-omega_per)<0.001*abs(omega_par-omega_per)){return 1./2/pow((omega_par-omega_per)*(0.03*(omega_par-omega_per)),0.5);} + return 1./2/pow((omega_par-omega_per)*(x-omega_per),0.5); +} + + +Double_t IAsym(Double_t x, Double_t omega_center, Double_t omega_min,Double_t omega_max){ + if (omega_center==omega_min&&omega_min==omega_max) return 0; // delta function at x==omega_per, taken care of in the userfunction + Double_t cutoff=0.001; + if (abs(omega_center-omega_min)=omega_max)) return 0; + if (abs(omega_center-x)0){//omega_center &par) const { + assert(par.size()==2); // make sure the number of parameters handed to the function is correct + Double_t position=par[0]; + Double_t width=par[1]; + + return GaussianShape( x, position, width); +} + +ClassImp(LineLaplace) // for the ROOT dictionary + +Double_t LineLaplace::operator()(Double_t x, const vector &par) const { + assert(par.size()==2); // make sure the number of parameters handed to the function is correct + Double_t position=par[0]; + Double_t width=par[1]; + return LaplacianShape( x, position, width); + +} + + +ClassImp(LineLorentzian) // for the ROOT dictionary + +Double_t LineLorentzian::operator()(Double_t x, const vector &par) const { + assert(par.size()==2); // make sure the number of parameters handed to the function is correct + Double_t position=par[0]; + Double_t width=par[1]; + return LorentzianShape( x, position, width); + +} + +ClassImp(LineSkewLorentzian) // for the ROOT dictionary + +Double_t LineSkewLorentzian::operator()(Double_t x, const vector &par) const { + assert(par.size()==3); // make sure the number of parameters handed to the function is correct + Double_t position=par[0]; + Double_t width=par[1]; + Double_t a=par[2]; + + + // sigmoidal variation of width, Stancik2008 dx.doi.org/10.1016/j.vibspec.2008.02.009 + Double_t skewwidth=2*width/(1+exp(a*(x-position))); + + return width/skewwidth*LorentzianShape( x, position, skewwidth); +} + + +ClassImp(LineSkewLorentzian2) // for the ROOT dictionary + +Double_t LineSkewLorentzian2::operator()(Double_t x, const vector &par) const { + assert(par.size()==3); // make sure the number of parameters handed to the function is correct + Double_t position=par[0]; + Double_t widthlow=par[1]; //width below position + Double_t widthhigh=par[2]; //width above position + + if(x==position){return 1.0;} + else if(x ¶m){ + +assert(param.size() == 3); + +// check that param are new and hence a calculation is needed (except the phase, which is not needed here) +Bool_t newParams = false; +if (fPrevParam.size() == 0) { + for (UInt_t i=0; i0 +if(width<0) {width=-width;} + +Double_t omin=min(omega_par,omega_per); +Double_t omax=max(omega_par,omega_per); +Double_t x=omega_per; + +//Lorentzian window: maximally +- 15*width +//Lineshape Window [omin omax] +//Determine necessary convolution window +Double_t convmin=-15*width; +Double_t convmax=-convmin; +if(x-convmax>omin){convmax=x-omin;} +if(x-convmin0)) fNormalization=1; +return; +} + + +/******************************************************/ +// Implementation PowderLineAxialLor +ClassImp(PowderLineAxialLor) // for the ROOT dictionary + +PowderLineAxialLor::PowderLineAxialLor(){ + fValid = false; + fInvokedGlobal = false; + fGlobalUserFcn = 0; +} + + +PowderLineAxialLor::~PowderLineAxialLor() +{ + if ((fGlobalUserFcn != 0) && fInvokedGlobal) { + delete fGlobalUserFcn; + fGlobalUserFcn = 0; + } +} + + + +void PowderLineAxialLor::SetGlobalPart(vector &globalPart, UInt_t idx) +{ + fIdxGlobal = static_cast(idx); + + if ((Int_t)globalPart.size() <= fIdxGlobal) { // global user function not present, invoke it + fGlobalUserFcn = new PowderLineAxialLorGlobal(); + if (fGlobalUserFcn == 0) { // global user function object couldn't be invoked -> error + fValid = false; + cerr << endl << ">> PowderLineAxialLor::SetGlobalPart(): **ERROR** Couldn't invoke global user function object, sorry ..." << endl; + } else { // global user function object could be invoked -> resize to global user function vector and keep the pointer to the corresponding object + globalPart.resize(fIdxGlobal+1); + globalPart[fIdxGlobal] = dynamic_cast(fGlobalUserFcn); + fValid = true; + fInvokedGlobal = true; + } + } else { // global user function already present hence just retrieve a pointer to it + fValid = true; + fGlobalUserFcn = (PowderLineAxialLorGlobal*)globalPart[fIdxGlobal]; + } +} + + + +Double_t PowderLineAxialLor::operator()(Double_t x, const vector &par) const { + assert(par.size()==3); // make sure the number of parameters handed to the function is correct + Double_t omega_par=par[0]; + Double_t omega_per=par[1]; //middle of the line + Double_t width=par[2];//width of the Lorentzian + + + //ensure width>0 + if(width<0) width=-width; + + //calculate normalization globally + fGlobalUserFcn->CalcNormalization(par); + + // extract Normalization from the global object + Double_t Norm = fGlobalUserFcn->GetNormalization(); + + //symmetric situation has a delta function: + if(abs(omega_par-omega_per)<0.01*abs(width)){ + cout<omin){convmax=x-omin;} + if(x-convminGetSteps(); + for(Double_t y=convmin;y ¶m){ + +assert(param.size() == 3); + +// check that param are new and hence a calculation is needed (except the phase, which is not needed here) +Bool_t newParams = false; +if (fPrevParam.size() == 0) { + for (UInt_t i=0; i0 +if(width<0) width=-width; + + +Double_t omin=min(omega_par,omega_per); +Double_t omax=max(omega_par,omega_per); +Double_t x=omega_per; + +//Gaussian window: maximally +- 15*width +//Lineshape Window [omin omax] +//Determine necessary convolution window +Double_t convmin=-15*width; +Double_t convmax=-convmin; +if(x-convmax>omin){convmax=x-omin;} +if(x-convmin0)) fNormalization=1; +return; +} + + +/******************************************************/ +// Implementation PowderLineAxialGss +ClassImp(PowderLineAxialGss) // for the ROOT dictionary + +PowderLineAxialGss::PowderLineAxialGss(){ + fValid = false; + fInvokedGlobal = false; + fGlobalUserFcn = 0; +} + + +PowderLineAxialGss::~PowderLineAxialGss() +{ + if ((fGlobalUserFcn != 0) && fInvokedGlobal) { + delete fGlobalUserFcn; + fGlobalUserFcn = 0; + } +} + + + +void PowderLineAxialGss::SetGlobalPart(vector &globalPart, UInt_t idx) +{ + fIdxGlobal = static_cast(idx); + + if ((Int_t)globalPart.size() <= fIdxGlobal) { // global user function not present, invoke it + fGlobalUserFcn = new PowderLineAxialGssGlobal(); + if (fGlobalUserFcn == 0) { // global user function object couldn't be invoked -> error + fValid = false; + cerr << endl << ">> PowderLineAxialGss::SetGlobalPart(): **ERROR** Couldn't invoke global user function object, sorry ..." << endl; + } else { // global user function object could be invoked -> resize to global user function vector and keep the pointer to the corresponding object + globalPart.resize(fIdxGlobal+1); + globalPart[fIdxGlobal] = dynamic_cast(fGlobalUserFcn); + fValid = true; + fInvokedGlobal = true; + } + } else { // global user function already present hence just retrieve a pointer to it + fValid = true; + fGlobalUserFcn = (PowderLineAxialGssGlobal*)globalPart[fIdxGlobal]; + } +} + + + +Double_t PowderLineAxialGss::operator()(Double_t x, const vector &par) const { + assert(par.size()==3); // make sure the number of parameters handed to the function is correct + Double_t omega_par=par[0]; + Double_t omega_per=par[1]; //middle of the line + Double_t width=par[2];//width of the Gaussian + + + //ensure width>0 + if(width<0) width=-width; + + //calculate normalization globally + fGlobalUserFcn->CalcNormalization(par); + + // extract Normalization from the global object + Double_t Norm = fGlobalUserFcn->GetNormalization(); + + //symmetric situation has a delta function: + if(abs(omega_par-omega_per)<0.01*abs(width)){ + cout<omin){convmax=x-omin;} + if(x-convminGetSteps(); + for(Double_t y=convmin;y ¶m){ + +assert(param.size() == 4); + +// check that param are new and hence a calculation is needed (except the phase, which is not needed here) +Bool_t newParams = false; +if (fPrevParam.size() == 0) { + for (UInt_t i=0; i0 +if(width<0) {width=-width;} + +//sort omegas: +if(omega1>=omega2){ + if(omega1>=omega3){ + fOmegaMax=omega1; + if (omega2>=omega3){ + fOmegaCenter=omega2; + fOmegaMin=omega3; + }else{ + fOmegaCenter=omega3; + fOmegaMin=omega2; + } + }else { + fOmegaMin=omega2; + fOmegaCenter=omega1; + fOmegaMax=omega3; + } +}else if (omega2>omega3){ + fOmegaMax=omega2; + if(omega3fOmegaMin){convmax=x-fOmegaMin;} +if(x-convmin0)) fNormalization=1; +return; +} + + +/******************************************************/ +// Implementation PowderLineAxialLor +ClassImp(PowderLineAsymLor) // for the ROOT dictionary + +PowderLineAsymLor::PowderLineAsymLor(){ + fValid = false; + fInvokedGlobal = false; + fGlobalUserFcn = 0; +} + + +PowderLineAsymLor::~PowderLineAsymLor() +{ + if ((fGlobalUserFcn != 0) && fInvokedGlobal) { + delete fGlobalUserFcn; + fGlobalUserFcn = 0; + } +} + + + +void PowderLineAsymLor::SetGlobalPart(vector &globalPart, UInt_t idx) +{ + fIdxGlobal = static_cast(idx); + + if ((Int_t)globalPart.size() <= fIdxGlobal) { // global user function not present, invoke it + fGlobalUserFcn = new PowderLineAsymLorGlobal(); + if (fGlobalUserFcn == 0) { // global user function object couldn't be invoked -> error + fValid = false; + cerr << endl << ">> PowderLineAxialLor::SetGlobalPart(): **ERROR** Couldn't invoke global user function object, sorry ..." << endl; + } else { // global user function object could be invoked -> resize to global user function vector and keep the pointer to the corresponding object + globalPart.resize(fIdxGlobal+1); + globalPart[fIdxGlobal] = dynamic_cast(fGlobalUserFcn); + fValid = true; + fInvokedGlobal = true; + } + } else { // global user function already present hence just retrieve a pointer to it + fValid = true; + fGlobalUserFcn = (PowderLineAsymLorGlobal*)globalPart[fIdxGlobal]; + } +} + + + +Double_t PowderLineAsymLor::operator()(Double_t x, const vector &par) const { + assert(par.size()==4); // make sure the number of parameters handed to the function is correct + Double_t width=par[3];//width of the Lorentzian + + + //ensure width>0 + if(width<0) width=-width; + + //calculate normalization globally + fGlobalUserFcn->UpdateGlobalPart(par); + + // extract Normalization from the global object + Double_t Norm =fGlobalUserFcn->GetNorm(); + Double_t omega_center=fGlobalUserFcn->GetCenter(); + Double_t omega_min=fGlobalUserFcn->GetMin(); + Double_t omega_max=fGlobalUserFcn->GetMax(); + + + //symmetric situation has a delta function: + if(abs(omega_max-omega_min)<0.01*abs(width)){ + cout<omega_min){convmax=x-omega_min;} + if(x-convminGetSteps(); + for(Double_t y=convmin;y ¶m){ + +assert(param.size() == 4); + +// check that param are new and hence a calculation is needed (except the phase, which is not needed here) +Bool_t newParams = false; +if (fPrevParam.size() == 0) { + for (UInt_t i=0; i0 +if(width<0) {width=-width;} + +//sort omegas: +if(omega1>=omega2){ + if(omega1>=omega3){ + fOmegaMax=omega1; + if (omega2>=omega3){ + fOmegaCenter=omega2; + fOmegaMin=omega3; + }else{ + fOmegaCenter=omega3; + fOmegaMin=omega2; + } + }else { + fOmegaMin=omega2; + fOmegaCenter=omega1; + fOmegaMax=omega3; + } +}else if (omega2>omega3){ + fOmegaMax=omega2; + if(omega3fOmegaMin){convmax=x-fOmegaMin;} +if(x-convmin0)) fNormalization=1; +return; +} + + +/******************************************************/ +// Implementation PowderLineAsymGss +ClassImp(PowderLineAsymGss) // for the ROOT dictionary + +PowderLineAsymGss::PowderLineAsymGss(){ + fValid = false; + fInvokedGlobal = false; + fGlobalUserFcn = 0; +} + + +PowderLineAsymGss::~PowderLineAsymGss() +{ + if ((fGlobalUserFcn != 0) && fInvokedGlobal) { + delete fGlobalUserFcn; + fGlobalUserFcn = 0; + } +} + + + +void PowderLineAsymGss::SetGlobalPart(vector &globalPart, UInt_t idx) +{ + fIdxGlobal = static_cast(idx); + + if ((Int_t)globalPart.size() <= fIdxGlobal) { // global user function not present, invoke it + fGlobalUserFcn = new PowderLineAsymGssGlobal(); + if (fGlobalUserFcn == 0) { // global user function object couldn't be invoked -> error + fValid = false; + cerr << endl << ">> PowderLineAxialLor::SetGlobalPart(): **ERROR** Couldn't invoke global user function object, sorry ..." << endl; + } else { // global user function object could be invoked -> resize to global user function vector and keep the pointer to the corresponding object + globalPart.resize(fIdxGlobal+1); + globalPart[fIdxGlobal] = dynamic_cast(fGlobalUserFcn); + fValid = true; + fInvokedGlobal = true; + } + } else { // global user function already present hence just retrieve a pointer to it + fValid = true; + fGlobalUserFcn = (PowderLineAsymGssGlobal*)globalPart[fIdxGlobal]; + } +} + + + +Double_t PowderLineAsymGss::operator()(Double_t x, const vector &par) const { + assert(par.size()==4); // make sure the number of parameters handed to the function is correct + Double_t width=par[3];//width of the Lorentzian + + + //ensure width>0 + if(width<0) width=-width; + + //calculate normalization globally + fGlobalUserFcn->UpdateGlobalPart(par); + + // extract Normalization from the global object + Double_t Norm =fGlobalUserFcn->GetNorm(); + Double_t omega_center=fGlobalUserFcn->GetCenter(); + Double_t omega_min=fGlobalUserFcn->GetMin(); + Double_t omega_max=fGlobalUserFcn->GetMax(); + + + //symmetric situation has a delta function: + if(abs(omega_max-omega_min)<0.01*abs(width)){ + cout<omega_min){convmax=x-omega_min;} + if(x-convminGetSteps(); + for(Double_t y=convmin;y +#include +#include +#include +#include + + +#ifndef PI +#define PI 3.14159265358979323846 /* pi */ +#endif //PI + +#ifndef LINEPROFILE_H +#define LINEPROFILE_H + +using namespace std; + +//helper functions: +Double_t GaussianShape(Double_t, Double_t, Double_t); +Double_t LaplacianShape(Double_t, Double_t, Double_t); +Double_t LorentzianShape(Double_t, Double_t, Double_t); +Double_t IAxial(Double_t, Double_t, Double_t); +Double_t IAsym(Double_t, Double_t, Double_t,Double_t); +Double_t IAsym_low(Double_t, Double_t, Double_t, Double_t); +Double_t IAsym_high(Double_t, Double_t, Double_t, Double_t); + + +// +class LineGauss : public PUserFcnBase { + +public: + + // global user-function-access functions, here without any functionality + Bool_t NeedGlobalPart() const { return false; } + void SetGlobalPart(vector &globalPart, UInt_t idx) { } + Bool_t GlobalPartIsValid() const { return true; } + + // function operator + Double_t operator()(Double_t, const vector&) const; + + // definition of the class for the ROOT dictionary + ClassDef(LineGauss,1) +}; + + +class LineLaplace : public PUserFcnBase { + +public: + + // global user-function-access functions, here without any functionality + Bool_t NeedGlobalPart() const { return false; } + void SetGlobalPart(vector &globalPart, UInt_t idx) { } + Bool_t GlobalPartIsValid() const { return true; } + + // function operator + Double_t operator()(Double_t, const vector&) const; + + // definition of the class for the ROOT dictionary + ClassDef(LineLaplace,1) +}; + + +class LineLorentzian : public PUserFcnBase { + +public: + // global user-function-access functions, here without any functionality + Bool_t NeedGlobalPart() const { return false; } + void SetGlobalPart(vector &globalPart, UInt_t idx) { } + Bool_t GlobalPartIsValid() const { return true; } + + // function operator + Double_t operator()(Double_t, const vector&) const; + + // definition of the class for the ROOT dictionary + ClassDef(LineLorentzian,1) +}; + + +class LineSkewLorentzian : public PUserFcnBase { + +public: + // global user-function-access functions, here without any functionality + Bool_t NeedGlobalPart() const { return false; } + void SetGlobalPart(vector &globalPart, UInt_t idx) { } + Bool_t GlobalPartIsValid() const { return true; } + + // function operator + Double_t operator()(Double_t, const vector&) const; + + // definition of the class for the ROOT dictionary + ClassDef(LineSkewLorentzian,1) +}; + + + +class LineSkewLorentzian2 : public PUserFcnBase { + +public: + // global user-function-access functions, here without any functionality + Bool_t NeedGlobalPart() const { return false; } + void SetGlobalPart(vector &globalPart, UInt_t idx) { } + Bool_t GlobalPartIsValid() const { return true; } + + // function operator + Double_t operator()(Double_t, const vector&) const; + + // definition of the class for the ROOT dictionary + ClassDef(LineSkewLorentzian2,1) +}; + + + +class PowderLineAxialLorGlobal { + +public: + // default constructor and destructor + PowderLineAxialLorGlobal(){} + virtual~PowderLineAxialLorGlobal(){} + + Bool_t IsValid() { return fValid; } + + // the following function will check if something needs to be calculated, which + // is the case if param != fPrevParam + void CalcNormalization(const vector &); + + // this routine returns the globally calculated values + Double_t GetNormalization() const {return fNormalization;} + UInt_t GetSteps() const {return 1e5;} + +private: + Bool_t fValid=true; + vector fPrevParam; + + Double_t fNormalization; + // definition of the class for the ROOT-dictionary + ClassDef(PowderLineAxialLorGlobal,1) +}; + +class PowderLineAxialLor : public PUserFcnBase { + +public: + // default constructor and destructor + PowderLineAxialLor(); + virtual ~PowderLineAxialLor(); + + // global user-function-access functions, here with some functionality + Bool_t NeedGlobalPart() const { return true; } + void SetGlobalPart(vector &globalPart, UInt_t idx); + Bool_t GlobalPartIsValid() const {return fValid;} + + // function operator + Double_t operator()(Double_t, const vector&) const; + +private: + Bool_t fValid; + Bool_t fInvokedGlobal; + Int_t fIdxGlobal; + PowderLineAxialLorGlobal * fGlobalUserFcn; + + // definition of the class for the ROOT dictionary + ClassDef(PowderLineAxialLor,1) +}; + + +class PowderLineAxialGssGlobal { + +public: + // default constructor and destructor + PowderLineAxialGssGlobal(){} + virtual~PowderLineAxialGssGlobal(){} + + Bool_t IsValid() { return fValid; } + + // the following function will check if something needs to be calculated, which + // is the case if param != fPrevParam + void CalcNormalization(const vector &); + + // this routine returns the globally calculated values + Double_t GetNormalization() const {return fNormalization;} + UInt_t GetSteps() const {return 1e5;} + +private: + Bool_t fValid=true; + vector fPrevParam; + + Double_t fNormalization; + // definition of the class for the ROOT-dictionary + ClassDef(PowderLineAxialGssGlobal,1) +}; + +class PowderLineAxialGss : public PUserFcnBase { + +public: + // default constructor and destructor + PowderLineAxialGss(); + virtual ~PowderLineAxialGss(); + + // global user-function-access functions, here with some functionality + Bool_t NeedGlobalPart() const { return true; } + void SetGlobalPart(vector &globalPart, UInt_t idx); + Bool_t GlobalPartIsValid() const {return fValid;} + + // function operator + Double_t operator()(Double_t, const vector&) const; + +private: + Bool_t fValid; + Bool_t fInvokedGlobal; + Int_t fIdxGlobal; + PowderLineAxialGssGlobal * fGlobalUserFcn; + + // definition of the class for the ROOT dictionary + ClassDef(PowderLineAxialGss,1) +}; + + + +class PowderLineAsymLorGlobal { + +public: + // default constructor and destructor + PowderLineAsymLorGlobal(){} + virtual~PowderLineAsymLorGlobal(){} + + Bool_t IsValid() { return fValid; } + + // the following function will check if something needs to be calculated, which + // is the case if param != fPrevParam + void UpdateGlobalPart(const vector &); + + // this routine returns the globally calculated values + Double_t GetNorm() const {return fNormalization;} + Double_t GetCenter() const {return fOmegaCenter;} + Double_t GetMin() const {return fOmegaMin;} + Double_t GetMax() const {return fOmegaMax;} + UInt_t GetSteps() const {return 1e5;} + +private: + Bool_t fValid=true; + vector fPrevParam; + Double_t fNormalization; + Double_t fOmegaCenter; + Double_t fOmegaMin; + Double_t fOmegaMax; + // definition of the class for the ROOT-dictionary + ClassDef(PowderLineAsymLorGlobal,1) +}; + +class PowderLineAsymLor : public PUserFcnBase { + +public: + // default constructor and destructor + PowderLineAsymLor(); + virtual ~PowderLineAsymLor(); + + // global user-function-access functions, here with some functionality + Bool_t NeedGlobalPart() const { return true; } + void SetGlobalPart(vector &globalPart, UInt_t idx); + Bool_t GlobalPartIsValid() const {return fValid;} + + // function operator + Double_t operator()(Double_t, const vector&) const; + +private: + Bool_t fValid; + Bool_t fInvokedGlobal; + Int_t fIdxGlobal; + PowderLineAsymLorGlobal * fGlobalUserFcn; + + // definition of the class for the ROOT dictionary + ClassDef(PowderLineAsymLor,1) +}; + + +class PowderLineAsymGssGlobal { + +public: + // default constructor and destructor + PowderLineAsymGssGlobal(){} + virtual~PowderLineAsymGssGlobal(){} + + Bool_t IsValid() { return fValid; } + + // the following function will check if something needs to be calculated, which + // is the case if param != fPrevParam + void UpdateGlobalPart(const vector &); + + // this routine returns the globally calculated values + Double_t GetNorm() const {return fNormalization;} + Double_t GetCenter() const {return fOmegaCenter;} + Double_t GetMin() const {return fOmegaMin;} + Double_t GetMax() const {return fOmegaMax;} + UInt_t GetSteps() const {return 1e5;} + +private: + Bool_t fValid=true; + vector fPrevParam; + Double_t fNormalization; + Double_t fOmegaCenter; + Double_t fOmegaMin; + Double_t fOmegaMax; + // definition of the class for the ROOT-dictionary + ClassDef(PowderLineAsymGssGlobal,1) +}; + +class PowderLineAsymGss : public PUserFcnBase { + +public: + // default constructor and destructor + PowderLineAsymGss(); + virtual ~PowderLineAsymGss(); + + // global user-function-access functions, here with some functionality + Bool_t NeedGlobalPart() const { return true; } + void SetGlobalPart(vector &globalPart, UInt_t idx); + Bool_t GlobalPartIsValid() const {return fValid;} + + // function operator + Double_t operator()(Double_t, const vector&) const; + +private: + Bool_t fValid; + Bool_t fInvokedGlobal; + Int_t fIdxGlobal; + PowderLineAsymGssGlobal * fGlobalUserFcn; + + // definition of the class for the ROOT dictionary + ClassDef(PowderLineAsymGss,1) +}; + + + + +#endif //LINEPROFILE_H diff --git a/src/external/libBNMR/libLineProfile/libLineProfileLinkDef.h b/src/external/libBNMR/libLineProfile/libLineProfileLinkDef.h new file mode 100644 index 00000000..50d55a53 --- /dev/null +++ b/src/external/libBNMR/libLineProfile/libLineProfileLinkDef.h @@ -0,0 +1,50 @@ +/**************************************************************************/ + +/*************************************************************************** + * Copyright (C) 2017 by Jonas A. Krieger * + * jonas.krieger@psi.ch * + * * + * This program is free software; you can redistribute it and/or modify * + * it under the terms of the GNU General Public License as published by * + * the Free Software Foundation; either version 2 of the License, or * + * (at your option) any later version. * + * * + * This program 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 General Public License for more details. * + * * + * You should have received a copy of the GNU General Public License * + * along with this program; if not, write to the * + * Free Software Foundation, Inc., * + * 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. * +***************************************************************************/ + +//root dictionary +#ifdef __CINT__ + +#pragma link off all globals; +#pragma link off all classes; +#pragma link off all functions; + +#pragma link C++ class LineGauss+; +#pragma link C++ class LineLaplace+; +#pragma link C++ class LineLorentzian+; +#pragma link C++ class LineSkewLorentzian+; +#pragma link C++ class LineSkewLorentzian2+; +#pragma link C++ class PowderLineAxialLor+; +#pragma link C++ class PowderLineAxialLorGlobal+; +#pragma link C++ class PowderLineAxialGss+; +#pragma link C++ class PowderLineAxialGssGlobal+; +#pragma link C++ class PowderLineAsymLor+; +#pragma link C++ class PowderLineAsymLorGlobal+; +#pragma link C++ class PowderLineAsymGss+; +#pragma link C++ class PowderLineAsymGssGlobal+; + + + + + + + +#endif //__CINT__ From 4b2133bbca0c12069468701c4a51b3ddd813fb9c Mon Sep 17 00:00:00 2001 From: Andreas Suter Date: Thu, 16 Aug 2018 13:09:02 +0200 Subject: [PATCH 04/10] Added CMake files for libLineProfile. --- src/external/libBNMR/CMakeLists.txt | 3 ++ .../libBNMR/libLineProfile/CMakeLists.txt | 54 +++++++++++++++++++ 2 files changed, 57 insertions(+) create mode 100644 src/external/libBNMR/libLineProfile/CMakeLists.txt diff --git a/src/external/libBNMR/CMakeLists.txt b/src/external/libBNMR/CMakeLists.txt index 1f10f260..356b61f5 100644 --- a/src/external/libBNMR/CMakeLists.txt +++ b/src/external/libBNMR/CMakeLists.txt @@ -1,5 +1,8 @@ # - beta-NMR library ---------------------------------------------------------- +#--- add subdirectory libLineProfile +add_subdirectory(libLineProfile) + #--- generate necessary dictionaries ------------------------------------------ set(MUSRFIT_INC ${CMAKE_SOURCE_DIR}/src/include) diff --git a/src/external/libBNMR/libLineProfile/CMakeLists.txt b/src/external/libBNMR/libLineProfile/CMakeLists.txt new file mode 100644 index 00000000..27b35935 --- /dev/null +++ b/src/external/libBNMR/libLineProfile/CMakeLists.txt @@ -0,0 +1,54 @@ +# - beta-NMR LineProfile library ---------------------------------------------------------- + +#--- generate necessary dictionaries ------------------------------------------ +set(MUSRFIT_INC ${CMAKE_SOURCE_DIR}/src/include) + +root_generate_dictionary( + libLineProfileDict + -I${FFTW3_INCLUDE_DIR} + -I${MUSRFIT_INC} + libLineProfile.h + LINKDEF libLineProfileLinkDef.h + MODULE libLineProfile +) + +#--- lib creation ------------------------------------------------------------- +add_library(LineProfile SHARED + libLineProfile.cpp + libLineProfileDict.cxx +) + +#--- make sure that the include directory is found ---------------------------- +target_include_directories( + LineProfile BEFORE PRIVATE + $ + $ +) + +#--- set target properties, e.g. version -------------------------------------- +set_target_properties(LineProfile + PROPERTIES + VERSION "1.0.0" +) + +#--- add library dependencies ------------------------------------------------- +target_link_libraries(LineProfile ${ROOT_LIBRARIES} PUserFcnBase) + +#--- install libLineProfile solib ---------------------------------------------------- +install(TARGETS LineProfile DESTINATION lib) + +#--- install root pcm's and rootmaps ------------------------------------------ +install( + FILES ${CMAKE_CURRENT_BINARY_DIR}/libLineProfile_rdict.pcm + ${CMAKE_CURRENT_BINARY_DIR}/libLineProfile.rootmap + DESTINATION lib +) + +#--- install libLineProfile header --------------------------------------------------- +install( + FILES + libLineProfile.h + DESTINATION + include +) + From c19d1f473a1a852c3410e49d75ea713bd9926735 Mon Sep 17 00:00:00 2001 From: JAK Date: Fri, 17 Aug 2018 10:49:06 +0200 Subject: [PATCH 05/10] The line shape width is now the correct FWHM. --- src/external/libBNMR/libLineProfile/libLineProfile.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/external/libBNMR/libLineProfile/libLineProfile.cpp b/src/external/libBNMR/libLineProfile/libLineProfile.cpp index c1137dee..48269abb 100644 --- a/src/external/libBNMR/libLineProfile/libLineProfile.cpp +++ b/src/external/libBNMR/libLineProfile/libLineProfile.cpp @@ -29,14 +29,14 @@ Double_t GaussianShape(Double_t x, Double_t position, Double_t width) { if(!width){ // width=0 if(x==position) return 1.0; return 0.0;} - return exp(-0.5*pow((x-position)/width,2)); + return exp(-2.7725887222397811*pow((x-position)/width,2)); } Double_t LaplacianShape(Double_t x, Double_t position, Double_t width) { if(!width){ // width=0 if(x==position) return 1.0; return 0.0;} - return exp(-abs(x-position)/width); + return exp(-1.3862943611198906*abs((x-position)/width)); } Double_t LorentzianShape(Double_t x, Double_t position, Double_t width) { @@ -45,7 +45,7 @@ Double_t LorentzianShape(Double_t x, Double_t position, Double_t width) { return 0.0;} // return 2/PI*(width/(4*pow(x-position,2)+pow(width,2)));//constant Area - return (width*width/(4*(x-position)*(x-position)+width*width));//constant Height + return (1/(4*(x-position)*(x-position)/width/width+1));//constant Height } From 12d36cc91b7c582cf2dbe88d9654ed679f4b8dfb Mon Sep 17 00:00:00 2001 From: JAK Date: Fri, 17 Aug 2018 10:56:28 +0200 Subject: [PATCH 06/10] Updated docu in LineProfile.pdf. --- .../libBNMR/libLineProfile/LineProfile.pdf | Bin 226087 -> 227110 bytes .../libBNMR/libLineProfile/LineProfile.tex | 4 ++-- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/external/libBNMR/libLineProfile/LineProfile.pdf b/src/external/libBNMR/libLineProfile/LineProfile.pdf index 880ef9ff2f399f53f561cfe6d528de8391733dc4..47c93c40b88c97b8d09a052f0e3e41527a3ec19d 100644 GIT binary patch delta 39922 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N&<=@PIj>I#FW&z8l1W?_F)e7MqJ}CPAJjugJN_t*TY0LdZ(lw?_@$LDLW+6?VLoE-1mu@&x*ozFykP})$1bcjhcTIb!-lHDX!&`wg_V@ z3fs7qD|`3u$=i>6|2R6{J6gjYI5Okt-%m9EPn<4YnJW2Xt+>6i+hFS_qshs|u(kLO zNo$-~@ht!iVznoO>5%_1e1GZ0qQe3D_>I5Gcs80$XS9WiGWx^8{04WwjZSChQ~JJc zYvldof*$hNM{aD1oMK8w?$q|km#XzHb}yGm7itZ9tG7qrudI96^%C~bL0&LkY>&KO zo%WF1%~GcWmzMGOK;Ewpd&qB7xdm>yJ?>sH*F(LeaLRY+E|~7N$A8@`yt=r`c?r!eiL%pPG2`U};qB(r*JS4FlS^UZfE6M7r(?xqXA zY3pH^es-acB4RXsPWR{rx z(p7B|&8mf<#(<+=3s_Ri{Q(l^@!3w&&-v%Wi5>K-0(?skkH)9N=EHRO`et@9x*}bE zjgl#SXJ5^O=>~rR4jb}emmzfnaZ)uyIYl%@Fhw{l6w!^mToE9WYr_3zpQ$t!vm{6>EhNZCEZ_I^-Iqws{!fb%4$&h z`Lr66&%Rm>%bz8!M&z&WtVZRZZmh=S-yW^T<-apl6AD77R+9?mBUWkHhAiyBF6_a+ hf}@lFX9zftyFZOQB$1aNcLN^^H8(g4B_%~qMheA>4Z;8b diff --git a/src/external/libBNMR/libLineProfile/LineProfile.tex b/src/external/libBNMR/libLineProfile/LineProfile.tex index 5e678f91..f655496d 100644 --- a/src/external/libBNMR/libLineProfile/LineProfile.tex +++ b/src/external/libBNMR/libLineProfile/LineProfile.tex @@ -141,7 +141,8 @@ height~$1$ and skewness parameter $a$.\\[1.5ex] \item[PowderLineAxialGss] \begin{equation} - A(f)= I_{\mathrm ax}(f)\circledast\left( e^{-\frac{(f-f_0)^2}{2 \sigma^2}} \right) + A(f)= I_{\mathrm ax}(f)\circledast\left(e^{-\frac{4\ln 2 (f-f_0)^2}{ +\sigma^2}} \right) \end{equation} Powder average of a axially symmetric interaction (Eq.~\ref{eq:Iax}), convoluted with a Gaussian. The maximal height of the curve is normalized to $\sim$1. \\[1.5ex] @@ -177,7 +178,7 @@ height~$1$ and skewness parameter $a$.\\[1.5ex] \item[PowderLineAsymGss] \begin{equation} - A(f)= I(f)\circledast\left( e^{-\frac{(f-f_0)^2}{2 \sigma^2}} \right) + A(f)= I(f)\circledast\left(e^{-\frac{4\ln 2 (f-f_0)^2}{ \sigma^2}} \right) \end{equation} Powder average of a asymmetric interaction {(Eq.~\ref{eq:Iasym}\,-\,\ref{eq:Kofm})}, convoluted with a Gaussian. The maximal height of the curve is normalized to $\sim$1. From 7d5429b5e3b6e70816a6f7ae99169d8b50e01d2a Mon Sep 17 00:00:00 2001 From: JAK Date: Fri, 17 Aug 2018 12:56:01 +0200 Subject: [PATCH 08/10] Removed class MLRes from libBNMR. It wasn`t implemented. --- src/external/libBNMR/TBNMR.cpp | 29 ----------------------------- src/external/libBNMR/TBNMR.h | 17 ----------------- src/external/libBNMR/TBNMRLinkDef.h | 1 - 3 files changed, 47 deletions(-) diff --git a/src/external/libBNMR/TBNMR.cpp b/src/external/libBNMR/TBNMR.cpp index b49c741a..b1f7b042 100644 --- a/src/external/libBNMR/TBNMR.cpp +++ b/src/external/libBNMR/TBNMR.cpp @@ -38,7 +38,6 @@ ClassImp(ExpRlx) // for the ROOT-dictionary ClassImp(SExpRlx) -ClassImp(MLRes) double ExpRlx::operator()(double x, const vector &par) const { @@ -84,31 +83,3 @@ double SExpRlx::operator()(double x, const vector &par) const { return 0; } -double MLRes::operator()(double x, const vector &par) const { - assert(par.size()==3); // make sure the number of parameters handed to the function is correct - - // par[0] time of beam off - // par[1] is the relaxation rate - // par[2] is the exponent - double tau_p; - double y; - - tau_p = (tau_Li/(1.+par[1]*tau_Li)); - - - if ( x >= 0 && x <= par[0] ) { - TF1 sexp("sexp", "exp(-([0]-x)/[3])*exp(-pow(([1]*([0]-x)),[2]))", 0.0, 10000.0); - sexp.SetParameters(x, par[1], par[2],tau_Li); - sexp.SetNpx(1000); - y=sexp.Integral(0.0,x)/(1-exp(-x/tau_Li))/tau_Li; - } else if ( x > par[0] ) { - TF1 sexp("sexp", "exp(-([3]-x)/[4])*exp(-pow(([1]*([0]-x)),[2]))", 0.0, 10000.0); - sexp.SetParameters(x, par[1], par[2], par[0],tau_Li); - sexp.SetNpx(1000); - y=sexp.Integral(0.0,par[0])/(1-exp(-par[0]/tau_Li))/tau_Li; - } else { - y = 0; - } - return y; -} - diff --git a/src/external/libBNMR/TBNMR.h b/src/external/libBNMR/TBNMR.h index 79dbe22d..24d95172 100644 --- a/src/external/libBNMR/TBNMR.h +++ b/src/external/libBNMR/TBNMR.h @@ -83,22 +83,5 @@ private: ClassDef(SExpRlx,1) }; -class MLRes : public PUserFcnBase { - -public: - // default constructor and destructor - MLRes(){} - ~MLRes(){} - - Bool_t NeedGlobalPart() const { return false; } - void SetGlobalPart(vector &globalPart, UInt_t idx) { } - Bool_t GlobalPartIsValid() const { return true; } - - // function operator - double operator()(double, const vector&) const; - - // definition of the class for the ROOT-dictionary - ClassDef(MLRes,1) -}; #endif //LIBBNMRH diff --git a/src/external/libBNMR/TBNMRLinkDef.h b/src/external/libBNMR/TBNMRLinkDef.h index c01f0e07..3eff15c5 100644 --- a/src/external/libBNMR/TBNMRLinkDef.h +++ b/src/external/libBNMR/TBNMRLinkDef.h @@ -37,6 +37,5 @@ #pragma link C++ class ExpRlx+; #pragma link C++ class SExpRlx+; -#pragma link C++ class MLRes+; #endif //__CINT__ From 97d6a495a169ab6efc2594336e0e1509b609b94c Mon Sep 17 00:00:00 2001 From: JAK Date: Fri, 17 Aug 2018 14:57:36 +0200 Subject: [PATCH 09/10] cmake should now also work on MacOS. --- src/external/libBNMR/libLineProfile/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/src/external/libBNMR/libLineProfile/CMakeLists.txt b/src/external/libBNMR/libLineProfile/CMakeLists.txt index 27b35935..3663db0e 100644 --- a/src/external/libBNMR/libLineProfile/CMakeLists.txt +++ b/src/external/libBNMR/libLineProfile/CMakeLists.txt @@ -21,6 +21,7 @@ add_library(LineProfile SHARED #--- make sure that the include directory is found ---------------------------- target_include_directories( LineProfile BEFORE PRIVATE + $ $ $ ) From 8ab2687e17c6f72a0e8375ab19b9c6ad17097131 Mon Sep 17 00:00:00 2001 From: Andreas Suter Date: Fri, 17 Aug 2018 20:55:04 +0200 Subject: [PATCH 10/10] added some more necessary paths. --- src/CMakeLists.txt | 2 ++ src/external/libPhotoMeissner/classes/CMakeLists.txt | 8 ++++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e8ba8f90..23ce8455 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -60,6 +60,7 @@ add_executable(dump_header git-revision.h dump_header.cpp) target_compile_options(dump_header BEFORE PRIVATE "-DHAVE_CONFIG_H") target_include_directories(dump_header BEFORE PRIVATE + $ $ $ $ @@ -77,6 +78,7 @@ add_executable(msr2data git-revision.h msr2data.cpp) target_compile_options(msr2data BEFORE PRIVATE "-DHAVE_CONFIG_H") target_include_directories(msr2data BEFORE PRIVATE + $ $ $ $ diff --git a/src/external/libPhotoMeissner/classes/CMakeLists.txt b/src/external/libPhotoMeissner/classes/CMakeLists.txt index e52f90b0..dcf94dec 100644 --- a/src/external/libPhotoMeissner/classes/CMakeLists.txt +++ b/src/external/libPhotoMeissner/classes/CMakeLists.txt @@ -4,8 +4,10 @@ set(MUSRFIT_INC ${CMAKE_SOURCE_DIR}/src/include) root_generate_dictionary( - PPhotoMeissnerDict + PPhotoMeissnerDict -I${FFTW3_INCLUDE_DIR} + -I${GSL_INCLUDE_DIRS} + -I${ROOT_INCLUDE_DIRS} -I${MUSRFIT_INC} -I${CMAKE_CURRENT_SOURCE_DIR}/../include PPhotoMeissner.h @@ -46,8 +48,10 @@ set_target_properties(PPhotoMeissner #--- make sure that the include directory is found ---------------------------- target_include_directories( - PPhotoMeissner BEFORE PRIVATE + PPhotoMeissner BEFORE PRIVATE $ + $ + $ $ $ )