Ignore:
Timestamp:
Jul 13, 2011 3:02:15 PM (12 years ago)
Author:
srkline
Message:

in 2D models, adjusted the point ranges to be integers. non-integer values occasionally causes issues.

changed names of polarization procedures to start with "Pol_" so that they are easier to locate.

added MixedDumbbell_FFT model as another example of a FFT fitting function.

Location:
sans/Dev/trunk/NCNR_User_Procedures/Analysis/Alpha/Tinker
Files:
1 added
1 edited

Legend:

Unmodified
Added
Removed

  • sans/Dev/trunk/NCNR_User_Procedures/Analysis/Alpha/Tinker/FFT_Debye_Spheres.ipf

    r798 r816  
    838838// make a lookup table to get from rho@xyz to the index 
    839839        Variable maxSLD = WaveMax(SLD_id) 
    840         Make/O/D/N=(maxSLD+1) SLDlookup 
     840        Variable minSLD = abs(WaveMin(SLD_id)) 
     841//      Make/O/D/N=(maxSLD+1) SLDlookup 
     842        Make/O/D/N=(maxSLD+minSLD+1) SLDlookup 
    841843        SLDLookup = NaN 
    842844        ii=0 
    843845        do 
    844                 SLDLookup[SLD_id[ii]] = ii 
     846                SLDLookup[SLD_id[ii]+minSLD] = ii 
    845847                ii+=1 
    846848        while(ii<numpnts(SLD_id)) 
    … …  
    880882                rhoi = rho[ii] 
    881883                // find the Nij. Not sure if these are what I really need... 
    882                 PSFIndex = psf_id_mat[ SLDLookup[rhoi] ][ SLDlookup[rhoi] ] 
     884                PSFIndex = psf_id_mat[ SLDLookup[rhoi+minSLD] ][ SLDlookup[rhoi+minSLD] ] 
    883885                Nij[PSFIndex] += 1                      //these are just the Ni counts 
    884886        endfor 
    … …  
    887889//      t1 = ticks 
    888890         
    889 // this is the double loop that has been XOPed   
     891////// this is the double loop that has been XOPed       
    890892//      for(ii=0;ii<num;ii+=1) 
    891893//              for(kk=(ii+1);kk<num;kk+=1) 
    … …  
    898900//                              rhoi = rho[ii] 
    899901//                              rhok = rho[kk] 
    900 //                              PSFIndex = psf_id_mat[ SLDLookup[rhoi] ][ SLDlookup[rhok] ] 
     902//                              PSFIndex = psf_id_mat[ SLDLookup[rhoi+minSLD] ][ SLDlookup[rhok+minSLD] ] 
    901903//                              binMatrix[binIndex][PSFIndex] += 1 
    902904//                               
    … …  
    907909// binMatrix is returned 
    908910 
     911 
     912 
    909913        nthreads=ThreadProcessorCount 
    910914        if(nthreads == 1) 
    911                 binSLDDistanceX(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, grid, binWidth,0,numpnts(xv)) 
     915                binSLDDistanceX(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, minSLD, grid, binWidth,0,numpnts(xv)) 
    912916        else 
    913                 binSLDDistance_SLD_Threaded(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, grid, binWidth) 
    914         endif 
     917                binSLDDistance_SLD_Threaded(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, minSLD, grid, binWidth) 
     918        endif 
     919 
     920 
    915921         
    916922//      Printf "binned the distances and SLDs = %g seconds\r",(ticks-t1)/60.15 
    … …  
    960966        // now add up everything to get the intensity 
    961967        // use the psf_id_mat[][] to get the Gij index 
     968        // 
     969        // 
    962970         
    963971        vol=4*Pi/3*rval*rval*rval 
    … …  
    972980                        index = psf_id_mat[ii][ii] 
    973981                         
    974                         F2Q = fQR*fQR*SLD_id[ii]*SLD_id[ii]*vol*vol 
     982//                      F2Q = fQR*fQR*(SLD_id[ii]-solventSLD)*(SLD_id[ii]-solventSLD)*vol*vol 
     983                        F2Q = fQR*fQR*(SLD_id[ii])*(SLD_id[ii])*vol*vol 
    975984                         
    976985                        Iqr[kk] += Nij[index]*F2Q                       //these are just the "ii" numbers 
    … …  
    981990                                WAVE Sij = $("root:Sij"+num2str(index))         //switch the Sij 
    982991                                 
    983                                 Iqr[kk] += fQR*fQR*SLD_id[ii]*SLD_id[jj]*vol*vol*Sij[kk]                                //factor of 2 removed, not sure why 
     992//                              Iqr[kk] += fQR*fQR*(SLD_id[ii]-solventSLD)*(SLD_id[jj]-solventSLD)*vol*vol*Sij[kk]                              //factor of 2 removed, not sure why 
     993                                Iqr[kk] += fQR*fQR*(SLD_id[ii])*(SLD_id[jj])*vol*vol*Sij[kk]                            //factor of 2 removed, not sure why 
    984994                                 
    985995                        endfor 
    … …  
    9951005 
    9961006// support up to 8 threads at this time 
    997 Function binSLDDistance_SLD_Threaded(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, grid, binWidth) 
     1007Function binSLDDistance_SLD_Threaded(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, minSLD, grid, binWidth) 
    9981008        Wave xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat 
    999         Variable grid, binWidth 
     1009        Variable minSLD, grid, binWidth 
    10001010         
    10011011        Variable nthreads,mt,left,right 
    … …  
    10321042                        //Print (ii*num/nthreads),((ii+1)*num/nthreads) 
    10331043                        //ThreadStart mt,ii,binDistance_WF(xv, yv, zv, binMatrix0, grid, binWidth,(ii*num/nthreads),((ii+1)*num/nthreads)) 
    1034                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix0, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1044                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix0, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10351045                endif 
    10361046                if(ii==1) 
    10371047                        Wave binMatrix1 
    10381048                        binMatrix1 = 0 
    1039                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix1, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1049                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix1, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10401050                endif 
    10411051                if(ii==2) 
    10421052                        Wave binMatrix2 
    10431053                        binMatrix2 = 0 
    1044                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix2, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1054                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix2, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10451055                endif 
    10461056                if(ii==3) 
    10471057                        Wave binMatrix3 
    10481058                        binMatrix3 = 0 
    1049                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix3, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1059                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix3, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10501060                endif 
    10511061                if(ii==4) 
    10521062                        Wave binMatrix4 
    10531063                        binMatrix4 = 0 
    1054                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix4, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1064                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix4, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10551065                endif 
    10561066                if(ii==5) 
    10571067                        Wave binMatrix5 
    10581068                        binMatrix5 = 0 
    1059                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix5, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1069                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix5, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10601070                endif 
    10611071                if(ii==6) 
    10621072                        Wave binMatrix6 
    10631073                        binMatrix6 = 0 
    1064                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix6, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1074                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix6, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10651075                endif 
    10661076                if(ii==7) 
    10671077                        Wave binMatrix7 
    10681078                        binMatrix7 = 0 
    1069                         ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix7, SLDLookup, psf_id_mat, grid, binWidth, left*num, right*num) 
     1079                        ThreadStart mt,ii,binDistance_SLD_WF(xv, yv, zv, rho, binMatrix7, SLDLookup, psf_id_mat, minSLD, grid, binWidth, left*num, right*num) 
    10701080                endif 
    10711081                 
    … …  
    11161126 
    11171127// this is just a worker function to get the ThreadStart operation to compile 
    1118 ThreadSafe Function binDistance_SLD_WF(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, grid, binWidth, p1,p2) 
     1128ThreadSafe Function binDistance_SLD_WF(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, minSLD, grid, binWidth, p1,p2) 
    11191129        Wave xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat 
    1120         Variable grid, binWidth, p1,p2 
     1130        Variable minSLD, grid, binWidth, p1,p2 
    11211131 
    11221132        Variable ret 
    1123         ret = binSLDDistanceX(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, grid, binWidth, p1,p2) 
     1133        ret = binSLDDistanceX(xv, yv, zv, rho, binMatrix, SLDLookup, psf_id_mat, minSLD, grid, binWidth, p1,p2) 
    11241134 
    11251135        return(0) 
Note: See TracChangeset for help on using the changeset viewer.