source: sans/Dev/trunk/NCNR_User_Procedures/Analysis/Models/NewModels_2006/LamellarFF_HG_v40.ipf @ 570

#pragma rtGlobals=1             // Use modern global access method.
#pragma IgorVersion=6.1

////////////////////////////////////////////////////
//
// model function that calculates the scattering from 
// lamellar surfactant structures. contrast is from the solvent,
// surfactant headgroups, and surfactant tails
//
// The system is considered to be DILUTE - Interference (S(Q))
// effects are NOT taken into account.
// ONLY the form factor is calculated
//
// REFERENCE:   Nallet, Laversanne, and Roux, J. Phys. II France, 3, (1993) 487-502.
//              also in J. Phys. Chem. B, 105, (2001) 11081-11088.
//
// 16 JULY 2003 SRK
// 13 FEB 06 correct normalization (L.Porcar)
//
////////////////////////////////////////////////////

//this macro sets up all the necessary parameters and waves that are
//needed to calculate the model function.
//
Proc PlotLamellarFF_HG(num,qmin,qmax)
        Variable num=128, qmin=.001, qmax=.5
        Prompt num "Enter number of data points for model: "
        Prompt qmin "Enter minimum q-value (A^1) for model: " 
        Prompt qmax "Enter maximum q-value (A^1) for model: "
//
        Make/O/D/n=(num) xwave_LamellarFF_HG, ywave_LamellarFF_HG
        xwave_LamellarFF_HG =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
        Make/O/D coef_LamellarFF_HG = {1,15,10,4e-7,3e-6,6e-6,0}                        //CH#2
        make/o/t parameters_LamellarFF_HG = {"Scale","Tail length (A)","Headgroup thickness (A)","SLD Tails (A^-2)","SLD Headgroup (A^-2)","SLD Solvent (A^-2)","Incoherent Bgd (cm-1)"}        //CH#3
        Edit parameters_LamellarFF_HG, coef_LamellarFF_HG
        ModifyTable width(parameters_LamellarFF_HG)=160
        
        Variable/G root:g_LamellarFF_HG
        g_LamellarFF_HG := LamellarFF_HG(coef_LamellarFF_HG, ywave_LamellarFF_HG, xwave_LamellarFF_HG)
        Display ywave_LamellarFF_HG vs xwave_LamellarFF_HG
        ModifyGraph marker=29, msize=2, mode=4
        ModifyGraph log=1
        Label bottom "q (A\\S-1\\M) "
        Label left "I(q) (cm\\S-1\\M)"
        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
        
        AddModelToStrings("LamellarFF_HG","coef_LamellarFF_HG","parameters_LamellarFF_HG","LamellarFF_HG")
//
End

// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
Proc PlotSmearedLamellarFF_HG(str)                                                              
        String str
        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
        
        // if any of the resolution waves are missing => abort
        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
                Abort
        endif
        
        SetDataFolder $("root:"+str)
        
        // Setup parameter table for model function
        Make/O/D smear_coef_LamellarFF_HG = {1,15,10,4e-7,3e-6,6e-6,0}          //CH#4
        make/o/t smear_parameters_LamellarFF_HG = {"Scale","Tail length (A)","Headgroup thickness (A)","SLD Tails (A^-2)","SLD Headgroup (A^-2)","SLD Solvent (A^-2)","Incoherent Bgd (cm-1)"}
        Edit smear_parameters_LamellarFF_HG,smear_coef_LamellarFF_HG                                    //display parameters in a table
        
        // output smeared intensity wave, dimensions are identical to experimental QSIG values
        // make extra copy of experimental q-values for easy plotting
        Duplicate/O $(str+"_q") smeared_LamellarFF_HG,smeared_qvals                             //
        SetScale d,0,0,"1/cm",smeared_LamellarFF_HG                                                     //
                                        
        Variable/G gs_LamellarFF_HG=0
        gs_LamellarFF_HG := fSmearedLamellarFF_HG(smear_coef_LamellarFF_HG,smeared_LamellarFF_HG,smeared_qvals) //this wrapper fills the STRUCT
        
        Display smeared_LamellarFF_HG vs smeared_qvals                                                                  //
        ModifyGraph log=1,marker=29,msize=2,mode=4
        Label bottom "q (A\\S-1\\M)"
        Label left "I(q) (cm\\S-1\\M)"
        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
        
        SetDataFolder root:
        AddModelToStrings("SmearedLamellarFF_HG","smear_coef_LamellarFF_HG","smear_parameters_LamellarFF_HG","LamellarFF_HG")
End



//AAO version, uses XOP if available
// simply calls the original single point calculation with
// a wave assignment (this will behave nicely if given point ranges)
Function LamellarFF_HG(cw,yw,xw) : FitFunc
        Wave cw,yw,xw
        
#if exists("LamellarFF_HGX")
        yw = LamellarFF_HGX(cw,xw)
#else
        yw = fLamellarFF_HG(cw,xw)
#endif
        return(0)
End

//CH#1
// you should write your function to calculate the intensity
// for a single q-value (that's the input parameter x)
// based on the wave (array) of parameters that you send it (w)
//
Function fLamellarFF_HG(w,x) : FitFunc
        Wave w
        Variable x
//       Input (fitting) variables are:
//[0]Scale
//[1]tail length
//[2]hg thickness
//[3]sld tail
//[4]sld HG
//[5]sld solvent
//[6]Incoherent Bgd (cm-1)
        
//      give them nice names
        Variable scale,delT,delH,slds,sldh,sldt,sig,contr,NN,Cp,bkg
        scale = w[0]
        delT = w[1]
        delH = w[2]
        sldt = w[3]
        sldh = w[4]
        slds = w[5]
        bkg = w[6]
        
//      local variables
        Variable inten, qval,Pq,drh,drt
        
        //      x is the q-value for the calculation
        qval = x
        drh = sldh - slds
        drt = sldt - slds               //correction 13FEB06 by L.Porcar
        
        Pq = drh*(sin(qval*(delH+delT))-sin(qval*delT)) + drt*sin(qval*delT)
        Pq *= Pq
        Pq *= 4/(qval^2)
        
        inten = 2*Pi*scale*Pq/Qval^2            //dimensionless...
        
        inten /= 2*(delT+delH)                  //normalize by the bilayer thickness
        
        inten *= 1e8            // 1/A to 1/cm
        Return (inten+bkg)
End

//wrapper to calculate the smeared model as an AAO-Struct
// fills the struct and calls the ususal function with the STRUCT parameter
//
// used only for the dependency, not for fitting
//
Function fSmearedLamellarFF_HG(coefW,yW,xW)
        Wave coefW,yW,xW
        
        String str = getWavesDataFolder(yW,0)
        String DF="root:"+str+":"
        
        WAVE resW = $(DF+str+"_res")
        
        STRUCT ResSmearAAOStruct fs
        WAVE fs.coefW = coefW   
        WAVE fs.yW = yW
        WAVE fs.xW = xW
        WAVE fs.resW = resW
        
        Variable err
        err = SmearedLamellarFF_HG(fs)
        
        return (0)
End

//the smeared model calculation
Function SmearedLamellarFF_HG(s) :FitFunc
        Struct ResSmearAAOStruct &s

//      the name of your unsmeared model (AAO) is the first argument
        Smear_Model_20(LamellarFF_HG,s.coefW,s.xW,s.yW,s.resW)

        return(0)
End