Changeset 127 for sans/Analysis/branches/ajj_23APR07/IGOR_Package_Files/Put in User Procedures/SANS_Models_v3.00/Cylinder_and_Struct.ipf

Timestamp:

Jul 24, 2007 3:23:44 PM (16 years ago)

Author:

srkline

Message:

LOTS of changes to the analysis ipf files:

-- see sphere.ipf for the simplest example of the changes --

• #pragma Igor 6
• #if directive to look for XOP
• AAO unsmeared functions
• STRUCT functions for smearing (also AAO)
• new wrappers for dependencies to struct functions

(2006 models have NOT been completed yet, only the old models)

• loading data files into data folders (PlotUtils?) + some streamlining of the loaders
• Smear_Model_N is now AAO + some streamlining of the quadrature code

-- SHS and SW structure factor XOPs are crashing (need DP wave, I may have old XOP)
-- this breaks fitting of the smeared models until wrappers can be devised
-- all packages will be broken due to the new data folder structure
-- multiple instances of functions will now cause problems (MSA)
-- RPA model is a problem with its odd functional form (extra wave)

-- lots of other carnage to follow as the bugs and typos are shaken out

24 JUL 2007 SRK

File:

• sans/Analysis/branches/ajj_23APR07/IGOR_Package_Files/Put in User Procedures/SANS_Models_v3.00/Cylinder_and_Struct.ipf (modified) (22 diffs)

sans/Analysis/branches/ajj_23APR07/IGOR_Package_Files/Put in User Procedures/SANS_Models_v3.00/Cylinder_and_Struct.ipf

@@ -1 +1 @@
 #pragma rtGlobals=1             // Use modern global access method.
+#pragma IgorVersion = 6.0
 
 // be sure to include all the necessary files...
@@ -21 +22 @@
         make/o/t parameters_CYL_HS = {"volume fraction","radius (A)","length (A)","contrast (A^-2)","incoh. bkg (cm^-1)"}
         Edit parameters_CYL_HS,coef_CYL_HS
-        ywave_CYL_HS := Cylinder_HS(coef_CYL_HS,xwave_CYL_HS)
+        
+        Variable/G root:g_CYL_HS
+        g_CYL_HS := Cylinder_HS(coef_CYL_HS,ywave_CYL_HS,xwave_CYL_HS)
         Display ywave_CYL_HS vs xwave_CYL_HS
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -30 +33 @@
 End
 
-Proc PlotSmearedCylinder_HS()                                                           
-        //no input parameters necessary, it MUST use the experimental q-values
-        // from the experimental data read in from an AVE/QSIG data file
-        
-        // if no gQvals wave, data must not have been loaded => abort
-        if(ResolutionWavesMissing())
+// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
+Proc PlotSmearedCylinder_HS(str)                                                                
+        String str
+        Prompt str,"Pick the data folder conatining 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_CYL_HS = {0.01,20.,400,3.0e-6,0.01}
@@ -46 +52 @@
         // output smeared intensity wave, dimensions are identical to experimental QSIG values
         // make extra copy of experimental q-values for easy plotting
-        Duplicate/O $gQvals smeared_CYL_HS,smeared_qvals                                
+        Duplicate/O $(str+"_q") smeared_CYL_HS,smeared_qvals                            
         SetScale d,0,0,"1/cm",smeared_CYL_HS                                                    
-
-        smeared_CYL_HS := SmearedCylinder_HS(smear_coef_CYL_HS,$gQvals)         
+                                        
+        Variable/G gs_CYL_HS=0
+        gs_CYL_HS := fSmearedCylinder_HS(smear_coef_CYL_HS,smeared_CYL_HS,smeared_qvals)        //this wrapper fills the STRUCT
+        
         Display smeared_CYL_HS vs smeared_qvals                                                                 
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -56 +64 @@
 
         AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
-End
-
-Function Cylinder_HS(w,x) : FitFunc
-        Wave w
-        Variable x
+        
+        SetDataFolder root:
+End
+                
+
+Function Cylinder_HS(w,yw,xw) : FitFunc
+        Wave w,yw,xw
         
         Variable inten,rad,len
@@ -80 +90 @@
         
         //calculate each and combine
-        inten = CylinderForm(form_CYL_HS,x)
-        inten *= HardSphereStruct(struct_CYL_HS,x)
-        inten *= w[0]
-        inten += w[4]
+        Duplicate/O xw temp_CYL_HS_PQ,temp_CYL_HS_SQ            //make waves for the AAO
+        CylinderForm(form_CYL_HS,temp_CYL_HS_PQ,xw)
+        HardSphereStruct(struct_CYL_HS,temp_CYL_HS_SQ,xw)
+        yw = temp_CYL_HS_PQ * temp_CYL_HS_SQ
+        yw *= w[0]
+        yw += w[4]
         
         //cleanup waves (don't do this - it takes a lot of time...)
 //      Killwaves/Z form_CYL_HS,struct_CYL_HS
         
-        return (inten)
+        return (0)
 End
 
@@ -102 +114 @@
         make/o/t parameters_CYL_SW = {"volume fraction","radius (A)","length (A)","contrast (A^-2)","well depth (kT)","well width (diam.)","incoh. bkg (cm^-1)"}
         Edit parameters_CYL_SW,coef_CYL_SW
-        ywave_CYL_SW := Cylinder_SW(coef_CYL_SW,xwave_CYL_SW)
+        
+        Variable/G root:g_CYL_SW
+        g_CYL_SW := Cylinder_SW(coef_CYL_SW,ywave_CYL_SW,xwave_CYL_SW)
         Display ywave_CYL_SW vs xwave_CYL_SW
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -111 +125 @@
 End
 
-Proc PlotSmearedCylinder_SW()                                                           
-        //no input parameters necessary, it MUST use the experimental q-values
-        // from the experimental data read in from an AVE/QSIG data file
-        
-        // if no gQvals wave, data must not have been loaded => abort
-        if(ResolutionWavesMissing())
+// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
+Proc PlotSmearedCylinder_SW(str)                                                                
+        String str
+        Prompt str,"Pick the data folder conatining 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
@@ -127 +144 @@
         // output smeared intensity wave, dimensions are identical to experimental QSIG values
         // make extra copy of experimental q-values for easy plotting
-        Duplicate/O $gQvals smeared_CYL_SW,smeared_qvals                                
+        Duplicate/O $(str+"_q") smeared_CYL_SW,smeared_qvals                            
         SetScale d,0,0,"1/cm",smeared_CYL_SW                                                    
-
-        smeared_CYL_SW := SmearedCylinder_SW(smear_coef_CYL_SW,$gQvals)         
+                                        
+        Variable/G gs_CYL_SW=0
+        gs_CYL_SW := fSmearedCylinder_SW(smear_coef_CYL_SW,smeared_CYL_SW,smeared_qvals)        //this wrapper fills the STRUCT
+        
         Display smeared_CYL_SW vs smeared_qvals                                                                 
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -137 +156 @@
 
         AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
-End
-
-Function Cylinder_SW(w,x) : FitFunc
-        Wave w
-        Variable x
+        
+        SetDataFolder root:
+End
+        
+
+Function Cylinder_SW(w,yw,xw) : FitFunc
+        Wave w,yw,xw
         
         Variable inten,rad,len
@@ -163 +184 @@
         
         //calculate each and combine
-        inten = CylinderForm(form_CYL_SW,x)
-        inten *= SquareWellStruct(struct_CYL_SW,x)
-        inten *= w[0]
-        inten += w[6]
+        Duplicate/O xw temp_CYL_SW_PQ,temp_CYL_SW_SQ            //make waves for the AAO
+        CylinderForm(form_CYL_SW,temp_CYL_SW_PQ,xw)
+        SquareWellStruct(struct_CYL_SW,temp_CYL_SW_SQ,xw)
+        yw = temp_CYL_SW_PQ * temp_CYL_SW_SQ
+        yw *= w[0]
+        yw += w[6]
         
         //cleanup waves
 //      Killwaves/Z form_CYL_SW,struct_CYL_SW
         
-        return (inten)
+        return (0)
 End
 
@@ -192 +215 @@
         make/o/t parameters_CYL_SC = {"volume fraction","radius (A)","length (A)","contrast (A^-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","incoh. bkg (cm^-1)"}
         Edit parameters_CYL_SC,coef_CYL_SC
-        ywave_CYL_SC := Cylinder_SC(coef_CYL_SC,xwave_CYL_SC)
+        
+        Variable/G root:g_CYL_SC
+        g_CYL_SC := Cylinder_SC(coef_CYL_SC,ywave_CYL_SC,xwave_CYL_SC)
         Display ywave_CYL_SC vs xwave_CYL_SC
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -201 +226 @@
 End
 
-Proc PlotSmearedCylinder_SC()                                                           
-        //no input parameters necessary, it MUST use the experimental q-values
-        // from the experimental data read in from an AVE/QSIG data file
-        
-        // if no gQvals wave, data must not have been loaded => abort
-        if(ResolutionWavesMissing())
+// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
+Proc PlotSmearedCylinder_SC(str)                                                                
+        String str
+        Prompt str,"Pick the data folder conatining 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)
+        
         if (DataFolderExists("root:HayPenMSA"))
                 Make/O/D/N=17 root:HayPenMSA:gMSAWave
@@ -224 +252 @@
         // output smeared intensity wave, dimensions are identical to experimental QSIG values
         // make extra copy of experimental q-values for easy plotting
-        Duplicate/O $gQvals smeared_CYL_SC,smeared_qvals                                
+        Duplicate/O $(str+"_q") smeared_CYL_SC,smeared_qvals                            
         SetScale d,0,0,"1/cm",smeared_CYL_SC                                                    
-
-        smeared_CYL_SC := SmearedCylinder_SC(smear_coef_CYL_SC,$gQvals)         
+                                        
+        Variable/G gs_CYL_SC=0
+        gs_CYL_SC := fSmearedCylinder_SC(smear_coef_CYL_SC,smeared_CYL_SC,smeared_qvals)        //this wrapper fills the STRUCT
+        
         Display smeared_CYL_SC vs smeared_qvals                                                                 
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -234 +264 @@
 
         AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
-End
-
-Function Cylinder_SC(w,x) : FitFunc
-        Wave w
-        Variable x
+        
+        SetDataFolder root:
+End
+
+
+Function Cylinder_SC(w,yw,xw) : FitFunc
+        Wave w,yw,xw
         
         Variable inten,rad,len
@@ -262 +294 @@
         
         //calculate each and combine
-        inten = CylinderForm(form_CYL_SC,x)
-        inten *= HayterPenfoldMSA(struct_CYL_SC,x)
-        inten *= w[0]
-        inten += w[8]
+        Duplicate/O xw temp_CYL_SC_PQ,temp_CYL_SC_SQ            //make waves for the AAO
+        CylinderForm(form_CYL_SC,temp_CYL_SC_PQ,xw)
+        HayterPenfoldMSA(struct_CYL_SC,temp_CYL_SC_SQ,xw)
+        yw = temp_CYL_SC_PQ * temp_CYL_SC_SQ
+        yw *= w[0]
+        yw += w[8]
         
         //cleanup waves
 //      Killwaves/Z form_CYL_SC,struct_CYL_SC
         
-        return (inten)
+        return (0)
 End
 
@@ -285 +319 @@
         make/o/t parameters_CYL_SHS = {"volume fraction","radius (A)","length (A)","contrast (A^-2)","perturbation parameter (0.1)","stickiness, tau","incoh. bkg (cm^-1)"}
         Edit parameters_CYL_SHS,coef_CYL_SHS
-        ywave_CYL_SHS := Cylinder_SHS(coef_CYL_SHS,xwave_CYL_SHS)
+        
+        Variable/G root:g_CYL_SHS
+        g_CYL_SHS := Cylinder_SHS(coef_CYL_SHS,ywave_CYL_SHS,xwave_CYL_SHS)
         Display ywave_CYL_SHS vs xwave_CYL_SHS
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -294 +330 @@
 End
 
-Proc PlotSmearedCylinder_SHS()                                                          
-        //no input parameters necessary, it MUST use the experimental q-values
-        // from the experimental data read in from an AVE/QSIG data file
-        
-        // if no gQvals wave, data must not have been loaded => abort
-        if(ResolutionWavesMissing())
+// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
+Proc PlotSmearedCylinder_SHS(str)                                                               
+        String str
+        Prompt str,"Pick the data folder conatining 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
@@ -310 +349 @@
         // output smeared intensity wave, dimensions are identical to experimental QSIG values
         // make extra copy of experimental q-values for easy plotting
-        Duplicate/O $gQvals smeared_CYL_SHS,smeared_qvals                               
+        Duplicate/O $(str+"_q") smeared_CYL_SHS,smeared_qvals                           
         SetScale d,0,0,"1/cm",smeared_CYL_SHS                                                   
-
-        smeared_CYL_SHS := SmearedCylinder_SHS(smear_coef_CYL_SHS,$gQvals)              
+                                        
+        Variable/G gs_CYL_SHS=0
+        gs_CYL_SHS := fSmearedCylinder_SHS(smear_coef_CYL_SHS,smeared_CYL_SHS,smeared_qvals)    //this wrapper fills the STRUCT
+        
         Display smeared_CYL_SHS vs smeared_qvals                                                                        
         ModifyGraph log=1,marker=29,msize=2,mode=4
@@ -320 +361 @@
 
         AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
-End
-
-Function Cylinder_SHS(w,x) : FitFunc
-        Wave w
-        Variable x
+        
+        SetDataFolder root:
+End
+        
+
+Function Cylinder_SHS(w,yw,xw) : FitFunc
+        Wave w,yw,xw
         
         Variable inten,rad,len
@@ -346 +389 @@
         
         //calculate each and combine
-        inten = CylinderForm(form_CYL_SHS,x)
-        inten *= StickyHS_Struct(struct_CYL_SHS,x)
-        inten *= w[0]
-        inten += w[6]
+        Duplicate/O xw temp_CYL_SHS_PQ,temp_CYL_SHS_SQ          //make waves for the AAO
+        CylinderForm(form_CYL_SHS,temp_CYL_SHS_PQ,xw)
+        StickyHS_Struct(struct_CYL_SHS,temp_CYL_SHS_SQ,xw)
+        yw = temp_CYL_SHS_PQ * temp_CYL_SHS_SQ
+        yw *= w[0]
+        yw += w[6]
         
         //cleanup waves
 //      Killwaves/Z form_CYL_SHS,struct_CYL_SHS
         
-        return (inten)
+        return (0)
 End
 
@@ -360 +405 @@
 
 // this is all there is to the smeared calculation!
-Function SmearedCylinder_HS(w,x) :FitFunc
-        Wave w
-        Variable x
-        
-        Variable ans
-        SVAR sq = gSig_Q
-        SVAR qb = gQ_bar
-        SVAR sh = gShadow
-        SVAR gQ = gQVals
-        
-        //the name of your unsmeared model is the first argument
-        ans = Smear_Model_20(Cylinder_HS,$sq,$qb,$sh,$gQ,w,x)
-
-        return(ans)
+Function SmearedCylinder_HS(s) :FitFunc
+        Struct ResSmearAAOStruct &s
+
+//      the name of your unsmeared model is the first argument
+        s.yW = Smear_Model_20(Cylinder_HS,s.coefW,s.xW,s.resW)
+
+        return(0)
 End
 
 // this is all there is to the smeared calculation!
-Function SmearedCylinder_SW(w,x) :FitFunc
-        Wave w
-        Variable x
-        
-        Variable ans
-        SVAR sq = gSig_Q
-        SVAR qb = gQ_bar
-        SVAR sh = gShadow
-        SVAR gQ = gQVals
-        
-        //the name of your unsmeared model is the first argument
-        ans = Smear_Model_20(Cylinder_SW,$sq,$qb,$sh,$gQ,w,x)
-
-        return(ans)
+Function SmearedCylinder_SW(s) :FitFunc
+        Struct ResSmearAAOStruct &s
+
+//      the name of your unsmeared model is the first argument
+        s.yW = Smear_Model_20(Cylinder_SW,s.coefW,s.xW,s.resW)
+
+        return(0)
 End
 
 // this is all there is to the smeared calculation!
-Function SmearedCylinder_SC(w,x) :FitFunc
-        Wave w
-        Variable x
-        
-        Variable ans
-        SVAR sq = gSig_Q
-        SVAR qb = gQ_bar
-        SVAR sh = gShadow
-        SVAR gQ = gQVals
-        
-        //the name of your unsmeared model is the first argument
-        ans = Smear_Model_20(Cylinder_SC,$sq,$qb,$sh,$gQ,w,x)
-
-        return(ans)
+Function SmearedCylinder_SC(s) :FitFunc
+        Struct ResSmearAAOStruct &s
+
+//      the name of your unsmeared model is the first argument
+        s.yW = Smear_Model_20(Cylinder_SC,s.coefW,s.xW,s.resW)
+
+        return(0)
 End
 
 // this is all there is to the smeared calculation!
-Function SmearedCylinder_SHS(w,x) :FitFunc
-        Wave w
-        Variable x
-        
-        Variable ans
-        SVAR sq = gSig_Q
-        SVAR qb = gQ_bar
-        SVAR sh = gShadow
-        SVAR gQ = gQVals
-        
-        //the name of your unsmeared model is the first argument
-        ans = Smear_Model_20(Cylinder_SHS,$sq,$qb,$sh,$gQ,w,x)
-
-        return(ans)
-End
+Function SmearedCylinder_SHS(s) :FitFunc
+        Struct ResSmearAAOStruct &s
+
+//      the name of your unsmeared model is the first argument
+        s.yW = Smear_Model_20(Cylinder_SHS,s.coefW,s.xW,s.resW)
+
+        return(0)
+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 fSmearedCylinder_HS(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 = SmearedCylinder_HS(fs)
+        
+        return (0)
+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 fSmearedCylinder_SW(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 = SmearedCylinder_SW(fs)
+        
+        return (0)
+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 fSmearedCylinder_SC(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 = SmearedCylinder_SC(fs)
+        
+        return (0)
+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 fSmearedCylinder_SHS(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 = SmearedCylinder_SHS(fs)
+        
+        return (0)
+End