Changeset 629

Timestamp:

Feb 4, 2010 10:21:53 PM (12 years ago)

Author:

srkline

Message:

1 - added function in HPMSA to calculate U(r). See the function for details of usage.

2 - fixed bug in NSORT to trim the _res wave at the point when it is loaded.

Location:

sans/Dev/trunk/NCNR_User_Procedures

Files:

• Analysis/Models/HPMSA_v40.ipf (modified) (1 diff)
• Reduction/SANS/NSORT.ipf (modified) (3 diffs)

sans/Dev/trunk/NCNR_User_Procedures/Analysis/Models/HPMSA_v40.ipf

@@ -793 +793 @@
       return SofQ
 end
+
+
+//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
+//
+// calculate U(r) given the HPMSA parameters
+//
+// pass in the x wave as scaled r/diam values
+//
+Function fHPMSA_Ur(w,x)
+        wave w
+        variable x
       
+//      variable timer=StartMSTimer
+      
+        variable Elcharge=1.602189e-19          // electron charge in Coulombs (C)
+        variable kB=1.380662e-23                                // Boltzman constant in J/K
+        variable FrSpPerm=8.85418782E-12        //Permittivity of free space in C^2/(N m^2)
+
+        variable SofQ, QQ, Qdiam, gammaek, Vp, csalt, ss
+        variable VolFrac, SIdiam, diam, Kappa, cs, IonSt
+        variable dialec, Perm, beta1, Temp, zz, charge, ierr
+        Variable ur,gam,kapSig
+
+        diam=w[0]               //in A  (not SI .. should force people to think in nm!!!)
+        zz = w[1]               //# of charges
+        VolFrac=w[2]    
+        QQ=x                    //in A^-1 (not SI .. should force people to think in nm^-1!!!)
+        Temp=w[3]               //in degrees Kelvin
+        csalt=w[4]              //in molarity
+        dialec=w[5]             // unitless
+        
+
+////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
+//////////////////////////// convert to USEFUL inputs in SI units                                                //
+////////////////////////////    NOTE: easiest to do EVERYTHING in SI units                               //
+////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
+        beta1=1/(kB*Temp)               // in Joules^-1
+        Perm=dialec*FrSpPerm    //in C^2/(N  m^2)
+        charge=zz*Elcharge              //in Coulomb (C)
+        SIdiam = diam*1E-10             //in m
+        Vp=4*pi/3*(SIdiam/2)^3  //in m^3
+        cs=csalt*6.022E23*1E3   //# salt molecules/m^3
+
+//         Compute the derived values of :
+//                       Ionic strength IonSt (in C^2/m^3)  
+//                      Kappa (Debye-Huckel screening length in m)
+//      and             gamma Exp(-k)
+        IonSt=0.5 * Elcharge^2*(zz*VolFrac/Vp+2*cs)
+        Kappa=sqrt(2*beta1*IonSt/Perm)     //Kappa calc from Ionic strength
+//      Kappa=2/SIdiam                                  // Use to compare with HP paper
+
+        kapSig = kappa*SIDiam
+        
+        gam=beta1*charge^2/(pi*Perm*SIdiam*(2+Kappa*SIdiam)^2)*exp(kapSig)
+        ur = gam*exp(-kapSig*x)/x
+
+
+        Return(ur)
+End

sans/Dev/trunk/NCNR_User_Procedures/Reduction/SANS/NSORT.ipf

@@ -133 +133 @@
                 Duplicate/O $(typPrefix+"_res") $(trimPrefix+"_res")
                 //Trimmed data set
-                Duplicate/O $(typPrefix+"_q"),$(trimPrefix+"_q")
-                Duplicate/O $(typPrefix+"_i"),$(trimPrefix+"_i")
-                Duplicate/O $(typPrefix+"_s"),$(trimPrefix+"_s")
+//              Duplicate/O $(typPrefix+"_q"),$(trimPrefix+"_q")
+//              Duplicate/O $(typPrefix+"_i"),$(trimPrefix+"_i")
+//              Duplicate/O $(typPrefix+"_s"),$(trimPrefix+"_s")
                 WaveStats/Q $(typPrefix+"_q")                   //get info about the original q-values read in
                 pt = V_npnts-endPts
-                DeletePoints pt,endPts,$(trimPrefix+"_q"),$(trimPrefix+"_i"),$(trimPrefix+"_s") //delete end points first
-                DeletePoints 0,begPts,$(trimPrefix+"_q"),$(trimPrefix+"_i"),$(trimPrefix+"_s")  //then delete points from beginning                     
+                DeletePoints pt,endPts,$(trimPrefix+"_q"),$(trimPrefix+"_i"),$(trimPrefix+"_s"),$(trimPrefix+"_res")    //delete end points first
+                DeletePoints 0,begPts,$(trimPrefix+"_q"),$(trimPrefix+"_i"),$(trimPrefix+"_s"),$(trimPrefix+"_res")     //then delete points from beginning                     
         else
                 //Assume
@@ -149 +149 @@
                 Duplicate/O $(typPrefix+"_s") $(trimPrefix+"_s")                
                 //Trimmed data set
-                Duplicate/O $(typPrefix+"_q"),$(trimPrefix+"_q")
-                Duplicate/O $(typPrefix+"_i"),$(trimPrefix+"_i")
-                Duplicate/O $(typPrefix+"_s"),$(trimPrefix+"_s")
+//              Duplicate/O $(typPrefix+"_q"),$(trimPrefix+"_q")
+//              Duplicate/O $(typPrefix+"_i"),$(trimPrefix+"_i")
+//              Duplicate/O $(typPrefix+"_s"),$(trimPrefix+"_s")
                 WaveStats/Q $(typPrefix+"_q")                   //get info about the original q-values read in
                 pt = V_npnts-endPts
@@ -1266 +1266 @@
                         ControlInfo/W=NSORT_Panel PreviewCheck
                         if( V_Value==0 )                //if zero skip the preview and write out the file
-                                //If any of them have three columns write three column data
-                                err=WriteNSORTedFile(q12,i12,sig12,name1,name2,name3,normToStr,norm12,norm23)
+                                res12[][0] = sq12[p]
+                                res12[][1] = qb12[p]
+                                res12[][2] = fs12[p]
+                                err=WriteNSORTedFile(q12,i12,sig12,name1,name2,name3,normToStr,norm12,norm23,res=res12)
                         endif
                         // always clean up waves before exiting