Changeset 1167


Ignore:
Timestamp:
Dec 6, 2021 2:51:12 PM (10 months ago)
Author:
ilavsky
Message:

FIx GunierPorod? model rare bug when level intensity disappeared.

Location:
trunk/User Procedures
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/User Procedures/Irena/IR3_GuinierPorodModel.ipf

    r1087 r1167  
    410410                Intensity[LowQRangePntMax+1,MidQRangePntMax] = Par.G/(Qvector[p]^Par.s1) * exp(-1 * Qvector[p]^2 * Par.Rg1^2 / (3-Par.s1))
    411411                Intensity[MidQRangePntMax+1,] = Dval / (Qvector[p]^Par.P)
    412         elseif(MidQRangePntMax<0)
     412        else                    //if(MidQRangePntMax<0) // 2021-12-06 this elseif causes issues in rare cases when Q2val=0.
    413413                Intensity = Dval / (Qvector[p]^Par.P)
    414414        endif
  • trunk/User Procedures/Irena/IRB1_bioSAXS.ipf

    r1163 r1167  
    1313constant IRB1_DataManipulation = 0.1                                                    //IRB1_DataManipulation tool version number.
    1414constant IRB1_SetVariableStepScaling = 0.01                                     //this is fraction of the value to which the step in SetVariable is set. 
    15 constant IRB1_PDDFInterfaceVersion = 0.1                                        //IRB1_PDDFInterfaceFunction version number
     15constant IRB1_PDDFInterfaceVersion = 0.2                                        //IRB1_PDDFInterfaceFunction version number
    1616//functions for bioSAXS community
    1717//
    1818//version summary
     19//1.03 Fixed Guinier misspelling in PDDF tool. Requires restart, forced by bump in GUI version nmumber. 
    1920//1.02 fix bug in saving _sub data when names are not liberal names.
    2021//1.01 add handling of USAXS M_... waves
     
    27462747        Wave pddfEr = $("wave"+num2str(NumLoadedWaves-1))
    27472748        //five before that are:     S          J EXP       ERROR       J REG       I REG
    2748         Wave pddfModelIntGunier = $("wave"+num2str(NumLoadedWaves-4))
     2749        Wave pddfModelIntGuinier = $("wave"+num2str(NumLoadedWaves-4))
    27492750        Wave pddfModelInt = $("wave"+num2str(NumLoadedWaves-5))
    27502751        Wave pddfInputErr = $("wave"+num2str(NumLoadedWaves-6))
     
    27542755        //early part of column 1 and 5 are in
    27552756        Wave pddfQvecSt = $("wave"+num2str(NumLoadedWaves-10))                                 
    2756         Wave pddfModelIntGunierSt = $("wave"+num2str(NumLoadedWaves-9))
     2757        Wave pddfModelIntGuinierSt = $("wave"+num2str(NumLoadedWaves-9))
    27572758        //great. how do we call this stuff???
    27582759        //fix for unknown data, columnd 5 designated as pddfModelErr seems to have copy fo column 4 in it
     
    27752776        Duplicate/O pddfEr, pddfPrError
    27762777        //now the extetrapolated data
    2777         Make/O/N=(numpnts(pddfModelIntGunierSt)+numpnts(pddfModelIntGunier)), pddfQvecExtrap, pddfModelIntExtrap
    2778         pddfQvecExtrap[0,numpnts(pddfModelIntGunierSt)-1] = pddfQvecSt[p]
    2779         pddfQvecExtrap[numpnts(pddfModelIntGunierSt), ] = pddfQvec[p-numpnts(pddfModelIntGunierSt)]
    2780         pddfModelIntExtrap[0,numpnts(pddfModelIntGunierSt)-1] = pddfModelIntGunierSt[p]
    2781         pddfModelIntExtrap[numpnts(pddfModelIntGunierSt), ] = pddfModelIntGunier[p-numpnts(pddfModelIntGunierSt)]
     2778        Make/O/N=(numpnts(pddfModelIntGuinierSt)+numpnts(pddfModelIntGuinier)), pddfQvecExtrap, pddfModelIntExtrap
     2779        pddfQvecExtrap[0,numpnts(pddfModelIntGuinierSt)-1] = pddfQvecSt[p]
     2780        pddfQvecExtrap[numpnts(pddfModelIntGuinierSt), ] = pddfQvec[p-numpnts(pddfModelIntGuinierSt)]
     2781        pddfModelIntExtrap[0,numpnts(pddfModelIntGuinierSt)-1] = pddfModelIntGuinierSt[p]
     2782        pddfModelIntExtrap[numpnts(pddfModelIntGuinierSt), ] = pddfModelIntGuinier[p-numpnts(pddfModelIntGuinierSt)]
    27822783        //now parse this into a document and alfa
    27832784        Wave/T GNOMOutFileTextWave = root:Packages:Irena:PDDFInterface:GNOMOutFileTextWave
  • trunk/User Procedures/Irena_CalcSavedCompounds/CaCO3.dat

    r297 r1167  
    1 NumberOfAtoms=3;Density=2.7;ScattContrXrays=22.889;NeutronsScatlengthDens=4.7043;UseWeightPercent=0;WeightPercentBalanceElem=0;El1_type=Ca;El1_content=1;El1_Isotope=natural;El2_type=C;El2_content=1;El2_Isotope=natural;El3_type=O;El3_content=3;El3_Isotope=natural;
     1NumberOfAtoms=3;Density=2.71;ScattContrXrays=22.974;NeutronsScatlengthDens=4.7217;UseWeightPercent=0;WeightPercentBalanceElem=0;El1_type=Ca;El1_content=1;El1_Isotope=natural;El2_type=C;El2_content=1;El2_Isotope=natural;El3_type=O;El3_content=3;El3_Isotope=natural;
Note: See TracChangeset for help on using the changeset viewer.