c c A.Gavezzotti c Properly normalized one- and two-dimensional distribution c functions for statistical surveys of distance and angle data c from crystallographic databases c c submitted to Journal of Applied Crystallography c january 2010 c c program codif c c reads R and theta for a distribution of A-B...C c intermolecular contacts c R is the B...C distance c theta is the angle between A-B and B...C vectors c calculates: c 1-dimensional radial distribution function g(R) c 1-dimensional angular distribution functio g(theta) c or: c 2-dimensional angular/radial distribution function g(R,theta) c c c input data arrays dimension dist(500000),theta(500000) c cone, cap and total volume for g(R,theta) solids dimension vcone(500,500),vcap(500,500),vtot(500,500) c bin volumes and ddf function g(R,theta) dimension dv(500,500),g(500,500) c number of data points in each bin, n(i,j) dimension n(500,500),ig(500),ibint(500) c R values, theta values for each bin dimension rbin(500),thbin(500),rp(500),the(500),alpha(500) c the bin coordinate rbin or thbin is the upper limit of the bin c c c input is from standard in (unit 5), a single text file c output is standard out (printout unit 6) c c input file, part 1: c one line with n. of R points, rmin, rmax c one line with n. of theta points, theta min and max c when the number of points is not zero, c but min and max values are zero, min and max c are automatically recognized from the input data c c nRpts ne 0, nthepts = 0: one-dimensional F(R) c c nRpts = 0, Nthepts ne 0: one dimensional F(theta) c with 0 < R < Rmax c note that dummy R data (may be all zero) must be present c on input file c c nRpts ne 0, nthepts ne 0: two-dimensional F(R,theta) c setting nRpts = 2 will produce a one-dimensional c F(theta) with points between Rmin and Rmax c c input, part 2: c R, theta data one pair on each line c c c this software can be downloaded from Supplementary Information c to the J.Appl.Cryst. paper c c users should acknowledge by citing the above paper c a message to the author at his e-mail address c upon downloading the fortran code would be welcome c c pi=3.14159 maxbin=500 maxdat=500000 ridic=0.001 c preliminaries and zero arrays do 1 i=1,maxbin rp(i)=0.0 the(i)=0.0 ig(i)=0 rbin(i)=0.0 thbin(i)=0.0 alpha(i)=0.0 do 1 j=1,maxbin vcap(i,j)=0.0 vcone(i,j)=0.0 vtot(i,j)=0.0 dv(i,j)=0.0 g(i,j)=0.0 1 n(i,j)=0 c read number of R-bins, min and max R value read(5,*) nptr,rmin,rmax c read number of theta-bins, min and max value of theta read(5,*) nptt,tmin,tmax c read and count R, theta data c determine min and max values within input data rinmin=9999. tinmin=9999. rinmax=-9999. tinmax=-9999. nind=0 13 continue read(5,*,end=14) d,t nind=nind+1 if(nind.gt.maxdat) call emerg(1) dist(nind)=d theta(nind)=t if(d.gt.rinmax) rinmax=d if(d.lt.rinmin) rinmin=d if(t.gt.tinmax) tinmax=t if(t.lt.tinmin) tinmin=t go to 13 c finished reading input R,theta data 14 continue c prepare DDF bins if(nptt.eq.0.and.nptr.eq.0) call emerg(2) if(nptr.eq.0) go to 15 c build R bins if(rmin.lt.ridic) rmin=rinmin if(rmax.lt.ridic) rmax=rinmax rp(1)=rmin rstep=(rmax-rmin)/float(nptr-1) do 2 i=2,nptr 2 rp(i)=rp(1)+float(i-1)*rstep rmax=rp(nptr) nbinr=nptr-1 c build theta bins 15 if(nptt.eq.0) go to 21 if(tmin.lt.ridic) tmin=tinmin if(tmax.lt.ridic) tmax=tinmax the(1)=tmax alpha(1)=180.0-the(1) stepth=(tmax-tmin)/float(nptt-1) do 12 i=2,nptt the(i)=the(1)-float(i-1)*stepth 12 alpha(i)=180.0-the(i) tmin=the(nptt) nbint=nptt-1 c choose path 21 continue c output limits and general information write(6,22) nind,rmin,rmax,tmin,tmax 22 format(' This is the DDF module'/, 1 ' A.Gavezzotti, J.Appl.Cryst. 2010'//, 2 ' number of input data an min and max values or R,theta'/, 3 2x, i8,2f10.3,2x,2f10.1) c choose path if(nptt.eq.0.and.nptr.ne.0) go to 101 if(nptt.ne.0.and.nptr.eq.0) go to 201 if(nptt.ne.0.and.nptr.ne.0) go to 301 c c one-dimensional g(R) section c use first column of dv, n and g arrays c 101 continue write(6,116) 116 format(/' Computing one-dimensional g(R)'/) c compute total volume of sample space f3p=(4.0*pi/3.0) totvol=f3p*(rmax**3-rmin**3) c compute volume of each bin do 102 i=1,nbinr 102 dv(i,1)=f3p*(rp(i+1)**3-rp(i)**3) ndata=0 c screen R data points for Rmin-Rmax interval do 103 i=1,nind aa=dist(i) if(aa.lt.rmin.or.aa.gt.rmax) go to 103 ndata=ndata+1 c assign each data point to its bin do 104 j=1,nptr if(aa.gt.rp(j)) go to 104 indr=j-1 go to 105 104 continue call emerg (3) 105 n(indr,1)=n(indr,1)+1 103 continue if(ndata.eq.0) call emerg(4) c compute normalization factor fnorm=float(ndata)/totvol c compute and write g(R) write(6,115) 115 format(' R g(R) bin vol. n.pts.') do 111 i=1,nbinr c rbin(i)=0.5*(rp(i+1)+rp(i)) rbin(i)=rp(i+1) fi=float(n(i,1)) g(i,1)=fi/(fnorm*dv(i,1)) write(6,113) rbin(i),g(i,1),dv(i,1),n(i,1) 112 format(f10.3,f10.4) 113 format(f10.3,f10.4,f10.2,i8) 111 continue write(6,114) totvol,ndata,fnorm 114 format(/' total volume,ndata,density',f8.2,i7,f8.2) go to 901 c c one-dimensional g(theta) section c assumes all values between R = 0 and R = Rmax 201 continue write(6,216) rmax 216 format(/' Computing one-dimensional g(theta)'/, 1 ' assuming Rmax=',f10.3) c compute total volume of sample space call volume(rmax,tmin,v1) call volume(rmax,tmax,v2) totvol=v1-v2 c compute volume of each theta bin do 202 i=1,nbint call volume(rmax,the(i+1),v1) call volume(rmax,the(i),v2) 202 dv(i,1)=v1-v2 ndata=0 c screen theta data points for Tmin-Tmax interval do 203 i=1,nind aa=theta(i) if(aa.lt.tmin.or.aa.gt.tmax) go to 203 ndata=ndata+1 c assign each data point to its bin do 204 j=1,nptt if(aa.lt.the(j)) go to 204 indt=j-1 go to 205 204 continue call emerg (3) 205 n(indt,1)=n(indt,1)+1 203 continue if(ndata.eq.0) call emerg(4) c compute normalization factor fnorm=float(ndata)/totvol c compute and write g(theta) write(6,215) 215 format(' theta g(theta) bin vol. n.pts.') do 211 i=1,nbint c thbin(i)=0.5*(the(i+1)+the(i)) thbin(i)=the(i) fi=float(n(i,1)) g(i,1)=fi/(fnorm*dv(i,1)) write(6,213) thbin(i),g(i,1),dv(i,1),n(i,1) 212 format(f10.2,f10.4) 213 format(f10.2,f10.4,f10.2,i8) 211 continue write(6,214) totvol,ndata,fnorm 214 format(/' total volume,ndata,density',f8.2,i7,f8.2) go to 901 c c two-dimensional g(R,theta) c c compute total volume of sample space 301 continue write(6,316) 316 format(/' Computing two-dimensional g(R,theta)'/) call volume(rmin,tmax,v11) call volume(rmax,tmin,v22) call volume(rmax,tmax,v12) call volume(rmin,tmin,v21) totvol=v22-v12-v21+v11 c compute volume of each bin do 302 i=1,nptr rpp=rp(i) do 302 j=1,nptt thc=the(j) call volume (rpp,thc,vo) vtot(i,j)=vo 302 continue nbint=nptt-1 do 314 i=1,nbinr do 314 j=1,nbint 314 dv(i,j)=vtot(i+1,j+1)-vtot(i+1,j)-vtot(i,j+1)+vtot(i,j) c screen data points for limits ndata=0 do 315 i=1,nind aa=dist(i) bb=theta(i) if(aa.lt.rmin.or.aa.gt.rmax) go to 315 if(bb.lt.tmin.or.bb.gt.tmax) go to 315 ndata=ndata+1 if(ndata.gt.maxdat) call emerg (1) c assign each data point to its bin do 321 j=1,nptr if(aa.gt.rp(j)) go to 321 indr=j-1 go to 322 321 continue call emerg (3) 322 do 323 j=1,nptt if(bb.lt.the(j)) go to 323 indt=j-1 go to 324 323 continue call emerg (3) 324 n(indr,indt)=n(indr,indt)+1 315 continue c detrmine total volume of occupied bins volsum=0.0 do 325 i=1,nptr do 325 j=1,nptt if(n(i,j).eq.0) go to 325 volsum=volsum+dv(i,j) 325 continue if(ndata.eq.0) call emerg(4) c compute normalization factor c present choice: normalized to total volume of occupied bins c fnorm=float(ndata)/totvol fnorm=float(ndata)/volsum c compute and write g(theta,R) write(6,337) 337 format(' R theta g(R,theta) bin vol. n.pts.'/) do 334 i=1,nbinr c rbin(i)=0.5*(rp(i+1)+rp(i)) rbin(i)=rp(i+1) do 334 j=1,nbint c thbin(j)=0.5*(the(j+1)+the(j)) thbin(j)=the(j) fi=float(n(i,j)) g(i,j)=fi/(fnorm*dv(i,j)) write(6,333) rbin(i),thbin(j),g(i,j),dv(i,j),n(i,j) 333 format(f10.3,f10.2,f10.3,f10.3,i8) 334 continue write(6,340) 340 format(/' Two-dimensional CDF map for the first 20 theta bins') do 339 i=1,nbint 339 ibint(i)=thbin(i) write(6,338) (ibint(i),i=1,nbint) 338 format(7x,20i4/) do 336 i=1,nbinr do 367 k=1,nbint 367 ig(k)=g(i,k)*10.0 write(6,332) rbin(i),(ig(j),j=1,nbint) 332 format(f7.3,20i4) 336 continue write(6,335) totvol,volsum,ndata,fnorm 335 format(/' total volume,sum of bin volumes,ndata,density'/, 1 2f8.2,i7,f8.2) c c job finished for one data set 901 continue write(6,401) 401 format(' Normal job termination') stop end subroutine volume(r,teta,vol) pz=0.0174533 pi=3.14159 if(teta.lt.90.0) go to 11 c theta>90, volume of cone of aperture=180-theta c plus spherical cap alp=180.0-teta rad=r*sin(alp*pz) h=r*cos(alp*pz) vcone=(pi/3.0)*rad*rad*h rcal=r-h vcap=(pi/3.0)*rcal*rcal*(3.0*r-rcal) vol=vcone+vcap return c theta<90, volume of sphere c less volume of capped cone of aperture theta 11 vsphe=(4.0*pi/3.0)*r**3 rad=r*sin(teta*pz) h=r*cos(teta*pz) vcone=(pi/3.0)*rad*rad*h rcal=r-h vcap=(pi/3.0)*rcal*rcal*(3.0*r-rcal) vol=vsphe-(vcone+vcap) return end subroutine emerg (k) if(k.eq.1) write (6,1) 1 format(' $$$$$$too many data points') if(k.eq.2) write (6,2) 2 format(' no job, n.of r and theta bins = 0') if(k.eq.3) write (6,3) 3 format(' $$$$$$something wrong, misfit in bin assignment') if(k.eq.4) write (6,4) 4 format(' no job, no data within ranges') stop end Sample I/O files: one and two-dimensional ddf's 30 2.5 4.0 0 0.0 0.0 3.5723 50.09 2.9673 76.89 3.9738 92.65 3.9892 91.89 3.5857 137.60 3.9554 127.04 3.7929 134.91 3.1166 117.20 3.1910 161.58 3.7559 97.72 3.5301 54.28 3.1310 71.88 3.6267 54.52 3.6390 79.89 3.2894 69.47 3.6797 78.06 3.5641 126.03 2.8674 154.78 2.9584 81.51 3.4853 114.77 3.2002 100.39 3.0894 100.77 3.3964 90.58 3.2742 91.46 3.2545 125.95 2.9754 164.08 3.9995 105.33 3.2901 123.21 3.3206 101.48 3.2150 168.82 3.6573 134.80 3.5501 136.53 3.8759 71.55 3.0941 103.30 3.6782 75.62 3.0873 70.76 3.0823 70.95 3.6045 97.92 3.6227 136.01 2.9335 78.95 3.4365 98.45 3.3167 62.32 3.8078 80.81 3.0407 132.90 3.1381 125.65 3.4321 62.03 3.3531 65.58 3.7464 134.46 3.7547 120.85 3.6258 55.90 3.0406 81.97 3.8621 90.17 2.9979 71.15 3.1757 63.42 3.1832 131.21 3.4466 132.12 3.8428 69.11 3.6050 79.65 3.5370 107.94 3.9050 88.39 3.6326 119.98 3.2715 156.85 2.9971 139.00 3.7820 115.03 3.8898 86.11 3.7820 91.24 3.7820 108.40 3.3184 78.55 3.7820 57.83 3.2665 174.54 3.6891 95.12 3.6394 116.74 3.9808 84.46 3.7490 95.58 2.9692 161.75 3.9260 116.03 3.9743 64.51 2.8989 152.82 3.0481 167.74 3.0513 151.08 3.2560 78.94 3.8294 75.91 3.5410 66.40 3.3542 88.76 3.5008 88.74 2.9513 155.34 3.0366 104.49 3.2237 102.30 3.1728 66.26 3.3489 58.56 3.0801 73.61 3.1940 68.68 3.7717 97.55 3.4369 134.28 3.5281 173.58 3.8424 135.62 3.4915 87.62 3.3372 122.64 2.9959 79.26 3.2394 68.65 3.1347 150.16 3.0536 116.54 3.1328 153.26 3.5333 56.61 3.0846 76.52 3.2811 130.73 3.2250 148.37 3.6621 141.79 2.9898 133.03 3.0153 147.84 3.2399 61.71 3.4408 91.75 2.9882 72.55 3.2225 83.62 2.9866 118.28 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.4815 152.22 2.9780 149.15 3.1492 99.24 3.5920 78.27 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.1492 99.24 3.4815 152.22 2.9780 149.15 3.5920 78.27 3.1689 162.95 3.3026 127.03 3.1718 139.70 3.3026 127.03 3.1718 139.70 3.1689 162.95 3.1689 138.78 3.3026 81.47 3.1718 87.54 3.1689 162.95 3.3026 127.03 3.1718 139.70 3.1689 138.78 3.3026 81.47 3.1718 87.54 3.2429 128.72 2.8735 127.45 3.0752 150.70 3.1209 121.59 2.7278 158.29 3.9173 105.48 3.2889 135.98 2.9681 153.46 3.3962 65.15 3.4748 101.42 3.3933 65.23 3.7518 151.92 3.4713 139.57 3.6277 134.82 3.8036 94.41 3.2922 61.78 3.2228 64.89 2.9262 78.92 3.1691 115.59 3.3283 157.81 3.6499 120.85 3.9337 62.09 3.1248 80.35 3.8486 65.90 3.2869 73.22 3.5586 91.00 3.0592 127.66 3.5024 93.65 3.6593 74.03 2.9534 122.94 3.1661 91.82 3.3586 63.35 3.0941 135.73 3.3134 65.34 3.2203 61.88 3.0769 68.09 3.3602 165.57 3.5677 147.55 2.9930 113.25 3.2269 121.58 3.5431 85.19 3.4570 92.73 2.9397 145.49 3.2134 105.02 3.5275 103.48 2.9753 154.56 3.2359 148.46 3.3960 90.03 3.1805 82.38 3.6636 163.64 3.5950 66.40 3.1129 87.58 3.5950 118.79 3.1810 114.41 2.9149 151.09 3.4605 114.54 3.7205 79.83 3.7517 117.40 3.2480 96.29 3.5981 137.38 2.7495 157.74 3.2226 128.79 3.1582 72.71 3.2274 112.16 3.3232 65.61 3.9568 103.11 3.0157 136.43 3.9439 103.55 2.9294 152.08 2.8948 107.45 3.4535 54.54 2.9420 76.72 3.2566 153.97 2.8107 174.78 3.1577 131.98 2.8778 160.15 3.3335 64.54 3.0753 75.69 3.3172 65.82 3.3438 102.32 3.2108 70.41 3.1792 171.66 3.7312 137.67 2.9788 156.00 3.1227 128.08 3.4984 92.45 3.7020 110.12 3.4033 108.81 3.3759 75.67 3.8831 85.46 3.7927 57.39 3.2631 138.09 3.1998 150.70 3.8767 76.00 3.4404 100.78 3.1073 74.62 3.2852 67.00 3.6956 74.51 3.2999 68.41 3.2671 69.81 3.3525 86.23 2.9991 147.29 3.9833 106.53 2.8598 145.22 3.0840 79.40 3.4332 96.06 3.5119 60.63 3.8941 58.20 3.5871 89.73 3.7788 63.78 2.9202 126.80 3.3414 126.05 3.1536 106.89 3.5880 162.33 3.5843 151.17 3.3341 115.63 3.8883 86.48 3.4937 71.29 3.6418 64.71 3.1634 72.05 3.5958 52.72 3.4563 133.44 3.1813 101.81 3.3691 92.52 3.3309 84.06 3.0439 98.08 3.3492 129.11 3.3044 126.90 2.9393 144.65 3.3942 68.72 3.5564 61.51 3.4346 108.64 3.4462 113.79 3.1832 69.82 3.2916 125.60 3.0631 75.07 3.8115 86.35 3.4013 110.01 3.4858 97.99 3.8792 118.07 3.1270 133.16 2.9822 124.13 3.1815 128.65 2.8615 91.32 3.2760 72.71 2.8658 144.88 3.3735 170.21 3.2187 115.51 3.2799 139.41 3.2187 115.51 3.2799 139.41 3.1539 128.73 3.1539 118.65 2.9659 71.20 3.0966 65.53 2.9659 71.20 3.0966 65.53 3.5982 133.22 3.5023 132.15 3.8501 117.70 3.8822 122.22 3.7377 138.51 3.4929 139.07 3.6375 87.75 3.3259 103.27 2.9583 142.43 3.2476 66.40 3.2774 65.13 3.0637 70.64 3.3979 109.33 3.1285 67.80 3.7858 62.32 3.4290 78.06 3.8582 110.85 3.8774 104.67 3.5833 137.60 3.9215 102.28 2.8546 149.50 2.9662 133.77 3.5390 56.54 3.3222 66.25 3.1493 68.36 3.3396 59.99 3.0738 156.49 3.1514 116.75 3.9630 76.06 3.7603 71.30 3.0251 106.34 3.6229 124.67 3.0708 151.73 3.6125 73.84 3.3340 65.10 2.9952 80.03 2.9033 139.97 2.9033 139.97 2.9362 137.56 3.4080 83.78 3.9098 59.34 3.7431 66.93 3.4080 112.23 3.9098 86.64 3.7431 118.27 2.9362 153.00 3.0359 73.87 3.3733 59.11 3.0359 103.66 3.3733 109.27 3.7348 123.70 3.4756 140.78 2.9334 151.39 3.9490 97.46 3.4458 66.52 3.6232 97.98 3.7562 80.71 3.1507 109.78 3.0686 84.95 3.9213 116.98 3.4248 87.50 3.1283 121.97 3.1390 101.49 3.3001 93.27 3.2298 71.41 3.2868 68.95 3.6924 118.72 3.9167 55.30 2.9880 97.55 3.0400 135.49 3.0548 151.90 3.4015 88.06 3.7769 137.38 3.1448 144.37 3.2466 86.63 3.5014 138.37 3.9599 142.19 3.4171 87.24 3.0305 96.92 3.5244 156.79 3.1215 149.34 2.8733 127.50 3.4034 74.56 3.4846 70.93 3.2951 137.68 3.0372 137.80 3.7925 154.17 2.9675 120.42 3.5339 94.70 3.2973 134.16 2.9053 138.23 3.0487 116.40 3.3967 101.22 3.0047 79.24 3.2409 68.81 3.1735 139.11 3.5018 116.07 3.0440 145.30 3.2513 112.68 3.1241 91.82 3.6224 84.48 2.7910 101.98 3.3399 81.53 3.1032 110.78 3.9165 156.01 2.9464 167.80 3.4917 77.55 3.8472 89.75 3.3669 99.75 2.8459 147.54 3.6018 111.99 3.6140 56.11 2.9776 84.97 3.2356 93.95 3.5119 80.93 3.6756 129.15 3.1211 134.96 3.8748 163.73 2.8770 130.36 2.9799 149.96 3.8777 169.63 3.6056 120.43 3.6823 137.12 3.0651 89.10 3.8196 116.27 3.1098 86.92 3.6599 100.66 2.8791 132.57 3.2483 86.97 3.1084 93.65 3.9282 147.47 3.1378 120.85 3.0874 80.88 3.3267 91.73 3.1637 77.36 3.7180 124.77 3.1220 101.87 3.8057 124.04 3.4169 127.29 3.3555 93.00 3.4869 126.89 2.9746 116.88 3.0910 165.89 3.1296 158.92 3.4451 133.24 3.0607 103.49 3.0817 140.37 3.0153 106.92 4.0000 60.58 2.9058 115.87 3.5338 135.74 3.5727 119.51 3.6329 101.14 3.3599 62.73 2.7641 89.71 3.3129 74.67 3.5262 65.14 3.1086 116.90 2.9966 91.96 3.3223 76.85 3.2691 118.36 3.5532 84.65 2.8731 164.14 3.4982 111.03 3.0797 108.55 3.5347 125.66 2.9408 150.63 3.9076 118.61 3.3023 100.94 3.5483 117.95 3.1920 128.43 3.4193 95.28 3.8148 77.59 3.3440 100.13 3.4610 115.60 2.8879 154.95 3.5746 144.56 3.1096 144.56 3.1736 117.22 3.0884 173.16 3.1729 141.36 3.3261 100.40 3.4088 96.75 3.4213 119.96 3.5606 124.73 3.9460 140.69 2.7196 129.66 3.7712 143.63 3.3144 164.67 3.3618 77.63 3.3331 132.12 3.6474 119.80 3.2242 83.97 3.8171 119.17 3.3196 114.31 3.5976 148.94 3.3479 170.70 2.7967 101.51 3.4510 70.92 3.5707 94.79 3.6378 90.62 3.6054 92.27 3.2366 104.44 3.9451 133.23 3.8647 94.52 3.6283 106.79 3.5566 73.46 3.4814 76.71 3.1427 124.24 3.5356 123.79 3.3909 122.48 3.1788 79.13 3.3309 99.34 3.2194 77.36 2.9703 131.56 3.5783 137.60 3.4301 94.50 2.7904 130.52 3.6539 99.89 3.6000 136.49 2.7570 137.45 3.7428 102.21 3.3232 96.15 3.2172 124.80 3.9623 91.64 3.3164 96.88 3.7428 81.15 3.9623 65.77 3.3232 101.74 3.3164 96.21 3.2698 120.46 3.3052 136.29 3.7836 128.77 2.7894 150.89 2.7894 151.53 3.3052 95.67 3.2698 115.51 3.7836 73.02 3.7294 97.21 3.2202 119.88 3.8258 92.40 3.9769 102.10 3.2373 68.61 3.1744 71.42 3.1735 91.55 3.7620 100.20 2.9870 133.95 3.9769 78.03 3.2373 114.70 3.1744 152.34 3.1735 139.50 3.7620 115.96 3.2202 152.18 2.9870 148.14 3.7294 143.01 3.8258 112.77 3.8364 131.37 3.2573 103.31 3.1495 152.76 3.7535 119.83 3.1147 71.73 3.4023 93.64 3.5855 50.45 3.9981 66.10 3.1287 160.14 3.3414 131.34 2.9422 73.57 3.4770 49.72 3.0241 102.54 3.3846 125.52 3.6315 95.72 3.2436 130.88 3.5971 97.75 3.7109 143.15 3.2453 160.89 3.3262 123.41 2.9817 101.68 3.2451 142.09 3.2253 118.41 3.0525 126.95 3.7020 132.32 3.0361 137.74 3.3115 163.16 3.1272 141.48 3.8821 83.34 3.7559 41.00 3.5209 134.73 3.9369 80.96 2.8497 82.64 2.9203 151.79 3.4355 84.97 2.8841 91.64 3.9111 63.14 2.7486 91.34 3.9383 34.73 3.6968 115.92 3.6763 108.82 2.8609 144.26 3.0568 109.26 3.2118 115.10 3.8043 123.95 3.9028 169.42 3.0608 75.11 3.3327 63.08 2.9433 124.27 3.5002 144.33 3.4015 132.58 3.2171 120.10 3.7707 71.78 3.4384 98.42 3.1091 139.21 3.3488 142.58 3.5907 125.81 2.7782 127.71 3.5999 114.59 2.8873 82.83 3.0486 121.14 3.0547 151.84 3.1736 81.68 3.0902 118.78 3.5359 93.34 3.3587 102.31 3.8732 63.75 2.7474 118.99 2.9733 118.93 3.7387 91.07 3.0244 163.04 3.0094 94.57 3.1706 63.02 3.0649 67.71 3.5579 145.29 3.5439 119.47 3.2032 79.88 3.8392 50.88 3.8753 107.21 3.3896 88.78 3.6168 78.54 2.9384 67.73 3.2998 121.83 2.6743 79.16 3.1851 71.19 2.8446 86.35 2.8624 159.58 3.8289 78.47 3.2292 108.20 3.3968 118.78 2.7792 135.07 3.1255 131.68 3.2700 95.25 3.5284 82.96 2.8667 91.40 3.2127 103.11 3.0142 143.83 3.4490 125.66 3.4664 110.11 3.4019 131.26 3.0680 169.62 3.4179 157.58 3.3004 111.56 3.9229 131.70 3.1173 140.95 2.9965 152.82 3.4999 79.57 3.4159 86.20 3.4274 82.82 3.0166 105.96 3.6154 90.30 3.3050 105.92 2.7335 151.52 3.6065 140.15 3.1721 77.44 3.0696 82.14 3.0456 103.37 3.1425 151.93 2.9415 166.77 This is the DDF module A.Gavezzotti, J.Appl.Cryst. 2010 number of input data an min and max values or R,theta 682 2.500 4.000 0.0 0.0 Computing one-dimensional g(R) R g(R) bin vol. n.pts. 2.552 0.0000 4.15 0 2.603 0.0000 4.32 0 2.655 0.0000 4.49 0 2.707 0.0636 4.67 1 2.759 0.4285 4.85 7 2.810 0.4716 5.04 8 2.862 0.4546 5.23 8 2.914 1.0413 5.42 19 2.966 1.1637 5.62 22 3.017 2.1965 5.82 43 3.069 1.6289 6.02 33 3.121 1.5749 6.23 33 3.172 2.4469 6.44 53 3.224 1.8769 6.65 42 3.276 1.6012 6.87 37 3.328 2.0546 7.09 49 3.379 1.3820 7.31 34 3.431 1.2221 7.54 31 3.483 1.1858 7.77 31 3.534 1.0768 8.00 29 3.586 0.9736 8.24 27 3.638 1.4014 8.48 40 3.690 0.5789 8.73 17 3.741 0.4636 8.97 14 3.793 0.9985 9.22 31 3.845 0.5015 9.48 16 3.897 0.6102 9.74 20 3.948 0.5942 10.00 20 4.000 0.4920 10.27 17 total volume,ndata,density 202.63 682 3.37 Normal job termination 20 2.0 4.0 20 90.0 180.0 3.5723 50.09 2.9673 76.89 3.9738 92.65 3.9892 91.89 3.5857 137.60 3.9554 127.04 3.7929 134.91 3.1166 117.20 3.1910 161.58 3.7559 97.72 3.5301 54.28 3.1310 71.88 3.6267 54.52 3.6390 79.89 3.2894 69.47 3.6797 78.06 3.5641 126.03 2.8674 154.78 2.9584 81.51 3.4853 114.77 3.2002 100.39 3.0894 100.77 3.3964 90.58 3.2742 91.46 3.2545 125.95 2.9754 164.08 3.9995 105.33 3.2901 123.21 3.3206 101.48 3.2150 168.82 3.6573 134.80 3.5501 136.53 3.8759 71.55 3.0941 103.30 3.6782 75.62 3.0873 70.76 3.0823 70.95 3.6045 97.92 3.6227 136.01 2.9335 78.95 3.4365 98.45 3.3167 62.32 3.8078 80.81 3.0407 132.90 3.1381 125.65 3.4321 62.03 3.3531 65.58 3.7464 134.46 3.7547 120.85 3.6258 55.90 3.0406 81.97 3.8621 90.17 2.9979 71.15 3.1757 63.42 3.1832 131.21 3.4466 132.12 3.8428 69.11 3.6050 79.65 3.5370 107.94 3.9050 88.39 3.6326 119.98 3.2715 156.85 2.9971 139.00 3.7820 115.03 3.8898 86.11 3.7820 91.24 3.7820 108.40 3.3184 78.55 3.7820 57.83 3.2665 174.54 3.6891 95.12 3.6394 116.74 3.9808 84.46 3.7490 95.58 2.9692 161.75 3.9260 116.03 3.9743 64.51 2.8989 152.82 3.0481 167.74 3.0513 151.08 3.2560 78.94 3.8294 75.91 3.5410 66.40 3.3542 88.76 3.5008 88.74 2.9513 155.34 3.0366 104.49 3.2237 102.30 3.1728 66.26 3.3489 58.56 3.0801 73.61 3.1940 68.68 3.7717 97.55 3.4369 134.28 3.5281 173.58 3.8424 135.62 3.4915 87.62 3.3372 122.64 2.9959 79.26 3.2394 68.65 3.1347 150.16 3.0536 116.54 3.1328 153.26 3.5333 56.61 3.0846 76.52 3.2811 130.73 3.2250 148.37 3.6621 141.79 2.9898 133.03 3.0153 147.84 3.2399 61.71 3.4408 91.75 2.9882 72.55 3.2225 83.62 2.9866 118.28 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.4815 152.22 2.9780 149.15 3.1492 99.24 3.5920 78.27 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.1492 99.24 3.4815 152.22 2.9780 149.15 3.5920 78.27 3.1689 162.95 3.3026 127.03 3.1718 139.70 3.3026 127.03 3.1718 139.70 3.1689 162.95 3.1689 138.78 3.3026 81.47 3.1718 87.54 3.1689 162.95 3.3026 127.03 3.1718 139.70 3.1689 138.78 3.3026 81.47 3.1718 87.54 3.2429 128.72 2.8735 127.45 3.0752 150.70 3.1209 121.59 2.7278 158.29 3.9173 105.48 3.2889 135.98 2.9681 153.46 3.3962 65.15 3.4748 101.42 3.3933 65.23 3.7518 151.92 3.4713 139.57 3.6277 134.82 3.8036 94.41 3.2922 61.78 3.2228 64.89 2.9262 78.92 3.1691 115.59 3.3283 157.81 3.6499 120.85 3.9337 62.09 3.1248 80.35 3.8486 65.90 3.2869 73.22 3.5586 91.00 3.0592 127.66 3.5024 93.65 3.6593 74.03 2.9534 122.94 3.1661 91.82 3.3586 63.35 3.0941 135.73 3.3134 65.34 3.2203 61.88 3.0769 68.09 3.3602 165.57 3.5677 147.55 2.9930 113.25 3.2269 121.58 3.5431 85.19 3.4570 92.73 2.9397 145.49 3.2134 105.02 3.5275 103.48 2.9753 154.56 3.2359 148.46 3.3960 90.03 3.1805 82.38 3.6636 163.64 3.5950 66.40 3.1129 87.58 3.5950 118.79 3.1810 114.41 2.9149 151.09 3.4605 114.54 3.7205 79.83 3.7517 117.40 3.2480 96.29 3.5981 137.38 2.7495 157.74 3.2226 128.79 3.1582 72.71 3.2274 112.16 3.3232 65.61 3.9568 103.11 3.0157 136.43 3.9439 103.55 2.9294 152.08 2.8948 107.45 3.4535 54.54 2.9420 76.72 3.2566 153.97 2.8107 174.78 3.1577 131.98 2.8778 160.15 3.3335 64.54 3.0753 75.69 3.3172 65.82 3.3438 102.32 3.2108 70.41 3.1792 171.66 3.7312 137.67 2.9788 156.00 3.1227 128.08 3.4984 92.45 3.7020 110.12 3.4033 108.81 3.3759 75.67 3.8831 85.46 3.7927 57.39 3.2631 138.09 3.1998 150.70 3.8767 76.00 3.4404 100.78 3.1073 74.62 3.2852 67.00 3.6956 74.51 3.2999 68.41 3.2671 69.81 3.3525 86.23 2.9991 147.29 3.9833 106.53 2.8598 145.22 3.0840 79.40 3.4332 96.06 3.5119 60.63 3.8941 58.20 3.5871 89.73 3.7788 63.78 2.9202 126.80 3.3414 126.05 3.1536 106.89 3.5880 162.33 3.5843 151.17 3.3341 115.63 3.8883 86.48 3.4937 71.29 3.6418 64.71 3.1634 72.05 3.5958 52.72 3.4563 133.44 3.1813 101.81 3.3691 92.52 3.3309 84.06 3.0439 98.08 3.3492 129.11 3.3044 126.90 2.9393 144.65 3.3942 68.72 3.5564 61.51 3.4346 108.64 3.4462 113.79 3.1832 69.82 3.2916 125.60 3.0631 75.07 3.8115 86.35 3.4013 110.01 3.4858 97.99 3.8792 118.07 3.1270 133.16 2.9822 124.13 3.1815 128.65 2.8615 91.32 3.2760 72.71 2.8658 144.88 3.3735 170.21 3.2187 115.51 3.2799 139.41 3.2187 115.51 3.2799 139.41 3.1539 128.73 3.1539 118.65 2.9659 71.20 3.0966 65.53 2.9659 71.20 3.0966 65.53 3.5982 133.22 3.5023 132.15 3.8501 117.70 3.8822 122.22 3.7377 138.51 3.4929 139.07 3.6375 87.75 3.3259 103.27 2.9583 142.43 3.2476 66.40 3.2774 65.13 3.0637 70.64 3.3979 109.33 3.1285 67.80 3.7858 62.32 3.4290 78.06 3.8582 110.85 3.8774 104.67 3.5833 137.60 3.9215 102.28 2.8546 149.50 2.9662 133.77 3.5390 56.54 3.3222 66.25 3.1493 68.36 3.3396 59.99 3.0738 156.49 3.1514 116.75 3.9630 76.06 3.7603 71.30 3.0251 106.34 3.6229 124.67 3.0708 151.73 3.6125 73.84 3.3340 65.10 2.9952 80.03 2.9033 139.97 2.9033 139.97 2.9362 137.56 3.4080 83.78 3.9098 59.34 3.7431 66.93 3.4080 112.23 3.9098 86.64 3.7431 118.27 2.9362 153.00 3.0359 73.87 3.3733 59.11 3.0359 103.66 3.3733 109.27 3.7348 123.70 3.4756 140.78 2.9334 151.39 3.9490 97.46 3.4458 66.52 3.6232 97.98 3.7562 80.71 3.1507 109.78 3.0686 84.95 3.9213 116.98 3.4248 87.50 3.1283 121.97 3.1390 101.49 3.3001 93.27 3.2298 71.41 3.2868 68.95 3.6924 118.72 3.9167 55.30 2.9880 97.55 3.0400 135.49 3.0548 151.90 3.4015 88.06 3.7769 137.38 3.1448 144.37 3.2466 86.63 3.5014 138.37 3.9599 142.19 3.4171 87.24 3.0305 96.92 3.5244 156.79 3.1215 149.34 2.8733 127.50 3.4034 74.56 3.4846 70.93 3.2951 137.68 3.0372 137.80 3.7925 154.17 2.9675 120.42 3.5339 94.70 3.2973 134.16 2.9053 138.23 3.0487 116.40 3.3967 101.22 3.0047 79.24 3.2409 68.81 3.1735 139.11 3.5018 116.07 3.0440 145.30 3.2513 112.68 3.1241 91.82 3.6224 84.48 2.7910 101.98 3.3399 81.53 3.1032 110.78 3.9165 156.01 2.9464 167.80 3.4917 77.55 3.8472 89.75 3.3669 99.75 2.8459 147.54 3.6018 111.99 3.6140 56.11 2.9776 84.97 3.2356 93.95 3.5119 80.93 3.6756 129.15 3.1211 134.96 3.8748 163.73 2.8770 130.36 2.9799 149.96 3.8777 169.63 3.6056 120.43 3.6823 137.12 3.0651 89.10 3.8196 116.27 3.1098 86.92 3.6599 100.66 2.8791 132.57 3.2483 86.97 3.1084 93.65 3.9282 147.47 3.1378 120.85 3.0874 80.88 3.3267 91.73 3.1637 77.36 3.7180 124.77 3.1220 101.87 3.8057 124.04 3.4169 127.29 3.3555 93.00 3.4869 126.89 2.9746 116.88 3.0910 165.89 3.1296 158.92 3.4451 133.24 3.0607 103.49 3.0817 140.37 3.0153 106.92 4.0000 60.58 2.9058 115.87 3.5338 135.74 3.5727 119.51 3.6329 101.14 3.3599 62.73 2.7641 89.71 3.3129 74.67 3.5262 65.14 3.1086 116.90 2.9966 91.96 3.3223 76.85 3.2691 118.36 3.5532 84.65 2.8731 164.14 3.4982 111.03 3.0797 108.55 3.5347 125.66 2.9408 150.63 3.9076 118.61 3.3023 100.94 3.5483 117.95 3.1920 128.43 3.4193 95.28 3.8148 77.59 3.3440 100.13 3.4610 115.60 2.8879 154.95 3.5746 144.56 3.1096 144.56 3.1736 117.22 3.0884 173.16 3.1729 141.36 3.3261 100.40 3.4088 96.75 3.4213 119.96 3.5606 124.73 3.9460 140.69 2.7196 129.66 3.7712 143.63 3.3144 164.67 3.3618 77.63 3.3331 132.12 3.6474 119.80 3.2242 83.97 3.8171 119.17 3.3196 114.31 3.5976 148.94 3.3479 170.70 2.7967 101.51 3.4510 70.92 3.5707 94.79 3.6378 90.62 3.6054 92.27 3.2366 104.44 3.9451 133.23 3.8647 94.52 3.6283 106.79 3.5566 73.46 3.4814 76.71 3.1427 124.24 3.5356 123.79 3.3909 122.48 3.1788 79.13 3.3309 99.34 3.2194 77.36 2.9703 131.56 3.5783 137.60 3.4301 94.50 2.7904 130.52 3.6539 99.89 3.6000 136.49 2.7570 137.45 3.7428 102.21 3.3232 96.15 3.2172 124.80 3.9623 91.64 3.3164 96.88 3.7428 81.15 3.9623 65.77 3.3232 101.74 3.3164 96.21 3.2698 120.46 3.3052 136.29 3.7836 128.77 2.7894 150.89 2.7894 151.53 3.3052 95.67 3.2698 115.51 3.7836 73.02 3.7294 97.21 3.2202 119.88 3.8258 92.40 3.9769 102.10 3.2373 68.61 3.1744 71.42 3.1735 91.55 3.7620 100.20 2.9870 133.95 3.9769 78.03 3.2373 114.70 3.1744 152.34 3.1735 139.50 3.7620 115.96 3.2202 152.18 2.9870 148.14 3.7294 143.01 3.8258 112.77 3.8364 131.37 3.2573 103.31 3.1495 152.76 3.7535 119.83 3.1147 71.73 3.4023 93.64 3.5855 50.45 3.9981 66.10 3.1287 160.14 3.3414 131.34 2.9422 73.57 3.4770 49.72 3.0241 102.54 3.3846 125.52 3.6315 95.72 3.2436 130.88 3.5971 97.75 3.7109 143.15 3.2453 160.89 3.3262 123.41 2.9817 101.68 3.2451 142.09 3.2253 118.41 3.0525 126.95 3.7020 132.32 3.0361 137.74 3.3115 163.16 3.1272 141.48 3.8821 83.34 3.7559 41.00 3.5209 134.73 3.9369 80.96 2.8497 82.64 2.9203 151.79 3.4355 84.97 2.8841 91.64 3.9111 63.14 2.7486 91.34 3.9383 34.73 3.6968 115.92 3.6763 108.82 2.8609 144.26 3.0568 109.26 3.2118 115.10 3.8043 123.95 3.9028 169.42 3.0608 75.11 3.3327 63.08 2.9433 124.27 3.5002 144.33 3.4015 132.58 3.2171 120.10 3.7707 71.78 3.4384 98.42 3.1091 139.21 3.3488 142.58 3.5907 125.81 2.7782 127.71 3.5999 114.59 2.8873 82.83 3.0486 121.14 3.0547 151.84 3.1736 81.68 3.0902 118.78 3.5359 93.34 3.3587 102.31 3.8732 63.75 2.7474 118.99 2.9733 118.93 3.7387 91.07 3.0244 163.04 3.0094 94.57 3.1706 63.02 3.0649 67.71 3.5579 145.29 3.5439 119.47 3.2032 79.88 3.8392 50.88 3.8753 107.21 3.3896 88.78 3.6168 78.54 2.9384 67.73 3.2998 121.83 2.6743 79.16 3.1851 71.19 2.8446 86.35 2.8624 159.58 3.8289 78.47 3.2292 108.20 3.3968 118.78 2.7792 135.07 3.1255 131.68 3.2700 95.25 3.5284 82.96 2.8667 91.40 3.2127 103.11 3.0142 143.83 3.4490 125.66 3.4664 110.11 3.4019 131.26 3.0680 169.62 3.4179 157.58 3.3004 111.56 3.9229 131.70 3.1173 140.95 2.9965 152.82 3.4999 79.57 3.4159 86.20 3.4274 82.82 3.0166 105.96 3.6154 90.30 3.3050 105.92 2.7335 151.52 3.6065 140.15 3.1721 77.44 3.0696 82.14 3.0456 103.37 3.1425 151.93 2.9415 166.77 This is the DDF module A.Gavezzotti, J.Appl.Cryst. 2010 number of input data an min and max values or R,theta 682 2.000 4.000 90.0 180.0 Computing two-dimensional g(R,theta) R theta g(R,theta) bin vol. n.pts. 2.105 180.00 0.000 0.010 0 2.105 175.26 0.000 0.028 0 2.105 170.53 0.000 0.047 0 2.105 165.79 0.000 0.066 0 2.105 161.05 0.000 0.084 0 2.105 156.32 0.000 0.101 0 2.105 151.58 0.000 0.118 0 2.105 146.84 0.000 0.134 0 2.105 142.11 0.000 0.149 0 2.105 137.37 0.000 0.163 0 2.105 132.63 0.000 0.176 0 2.105 127.89 0.000 0.187 0 2.105 123.16 0.000 0.198 0 2.105 118.42 0.000 0.207 0 2.105 113.68 0.000 0.215 0 2.105 108.95 0.000 0.221 0 2.105 104.21 0.000 0.225 0 2.105 99.47 0.000 0.229 0 2.105 94.74 0.000 0.230 0 2.211 180.00 0.000 0.011 0 2.211 175.26 0.000 0.031 0 2.211 170.53 0.000 0.052 0 2.211 165.79 0.000 0.073 0 2.211 161.05 0.000 0.093 0 2.211 156.32 0.000 0.112 0 2.211 151.58 0.000 0.130 0 2.211 146.84 0.000 0.148 0 2.211 142.11 0.000 0.165 0 2.211 137.37 0.000 0.180 0 2.211 132.63 0.000 0.194 0 2.211 127.89 0.000 0.207 0 2.211 123.16 0.000 0.219 0 2.211 118.42 0.000 0.229 0 2.211 113.68 0.000 0.237 0 2.211 108.95 0.000 0.244 0 2.211 104.21 0.000 0.249 0 2.211 99.47 0.000 0.253 0 2.211 94.74 0.000 0.254 0 2.316 180.00 0.000 0.012 0 2.316 175.26 0.000 0.035 0 2.316 170.53 0.000 0.057 0 2.316 165.79 0.000 0.080 0 2.316 161.05 0.000 0.102 0 2.316 156.32 0.000 0.123 0 2.316 151.58 0.000 0.143 0 2.316 146.84 0.000 0.163 0 2.316 142.11 0.000 0.181 0 2.316 137.37 0.000 0.198 0 2.316 132.63 0.000 0.214 0 2.316 127.89 0.000 0.228 0 2.316 123.16 0.000 0.241 0 2.316 118.42 0.000 0.252 0 2.316 113.68 0.000 0.261 0 2.316 108.95 0.000 0.268 0 2.316 104.21 0.000 0.274 0 2.316 99.47 0.000 0.278 0 2.316 94.74 0.000 0.280 0 2.421 180.00 0.000 0.013 0 2.421 175.26 0.000 0.038 0 2.421 170.53 0.000 0.063 0 2.421 165.79 0.000 0.088 0 2.421 161.05 0.000 0.111 0 2.421 156.32 0.000 0.135 0 2.421 151.58 0.000 0.157 0 2.421 146.84 0.000 0.178 0 2.421 142.11 0.000 0.198 0 2.421 137.37 0.000 0.217 0 2.421 132.63 0.000 0.234 0 2.421 127.89 0.000 0.250 0 2.421 123.16 0.000 0.263 0 2.421 118.42 0.000 0.276 0 2.421 113.68 0.000 0.286 0 2.421 108.95 0.000 0.294 0 2.421 104.21 0.000 0.300 0 2.421 99.47 0.000 0.304 0 2.421 94.74 0.000 0.306 0 2.526 180.00 0.000 0.014 0 2.526 175.26 0.000 0.041 0 2.526 170.53 0.000 0.069 0 2.526 165.79 0.000 0.095 0 2.526 161.05 0.000 0.122 0 2.526 156.32 0.000 0.147 0 2.526 151.58 0.000 0.171 0 2.526 146.84 0.000 0.194 0 2.526 142.11 0.000 0.216 0 2.526 137.37 0.000 0.237 0 2.526 132.63 0.000 0.255 0 2.526 127.89 0.000 0.272 0 2.526 123.16 0.000 0.287 0 2.526 118.42 0.000 0.301 0 2.526 113.68 0.000 0.312 0 2.526 108.95 0.000 0.321 0 2.526 104.21 0.000 0.327 0 2.526 99.47 0.000 0.332 0 2.526 94.74 0.000 0.334 0 2.632 180.00 0.000 0.015 0 2.632 175.26 0.000 0.045 0 2.632 170.53 0.000 0.075 0 2.632 165.79 0.000 0.104 0 2.632 161.05 0.000 0.132 0 2.632 156.32 0.000 0.160 0 2.632 151.58 0.000 0.186 0 2.632 146.84 0.000 0.211 0 2.632 142.11 0.000 0.235 0 2.632 137.37 0.000 0.257 0 2.632 132.63 0.000 0.277 0 2.632 127.89 0.000 0.296 0 2.632 123.16 0.000 0.312 0 2.632 118.42 0.000 0.327 0 2.632 113.68 0.000 0.339 0 2.632 108.95 0.000 0.348 0 2.632 104.21 0.000 0.356 0 2.632 99.47 0.000 0.361 0 2.632 94.74 0.000 0.363 0 2.737 180.00 0.000 0.016 0 2.737 175.26 0.000 0.049 0 2.737 170.53 0.000 0.081 0 2.737 165.79 0.000 0.112 0 2.737 161.05 1.159 0.143 1 2.737 156.32 0.000 0.173 0 2.737 151.58 0.823 0.202 1 2.737 146.84 0.000 0.229 0 2.737 142.11 0.000 0.255 0 2.737 137.37 0.000 0.279 0 2.737 132.63 0.552 0.301 1 2.737 127.89 0.000 0.321 0 2.737 123.16 0.000 0.338 0 2.737 118.42 0.000 0.354 0 2.737 113.68 0.000 0.367 0 2.737 108.95 0.000 0.378 0 2.737 104.21 0.000 0.386 0 2.737 99.47 0.000 0.391 0 2.737 94.74 0.000 0.394 0 2.842 180.00 0.000 0.018 0 2.842 175.26 3.153 0.053 1 2.842 170.53 0.000 0.087 0 2.842 165.79 0.000 0.121 0 2.842 161.05 1.073 0.155 1 2.842 156.32 0.000 0.187 0 2.842 151.58 1.524 0.218 2 2.842 146.84 0.000 0.247 0 2.842 142.11 0.603 0.275 1 2.842 137.37 0.552 0.301 1 2.842 132.63 0.511 0.325 1 2.842 127.89 0.479 0.346 1 2.842 123.16 0.454 0.365 1 2.842 118.42 0.000 0.382 0 2.842 113.68 0.000 0.396 0 2.842 108.95 0.000 0.408 0 2.842 104.21 0.797 0.416 2 2.842 99.47 0.000 0.422 0 2.842 94.74 0.390 0.425 1 2.947 180.00 0.000 0.019 0 2.947 175.26 0.000 0.057 0 2.947 170.53 3.530 0.094 2 2.947 165.79 1.269 0.131 1 2.947 161.05 1.993 0.167 2 2.947 156.32 4.948 0.201 6 2.947 151.58 3.538 0.234 5 2.947 146.84 3.117 0.266 5 2.947 142.11 2.242 0.296 4 2.947 137.37 0.000 0.324 0 2.947 132.63 0.949 0.350 2 2.947 127.89 1.780 0.373 4 2.947 123.16 0.000 0.394 0 2.947 118.42 0.403 0.412 1 2.947 113.68 0.000 0.427 0 2.947 108.95 0.378 0.439 1 2.947 104.21 0.000 0.448 0 2.947 99.47 0.000 0.455 0 2.947 94.74 1.087 0.458 3 3.053 180.00 0.000 0.020 0 3.053 175.26 0.000 0.061 0 3.053 170.53 1.643 0.101 1 3.053 165.79 3.545 0.140 3 3.053 161.05 0.000 0.179 0 3.053 156.32 3.839 0.216 5 3.053 151.58 4.611 0.252 7 3.053 146.84 1.741 0.286 3 3.053 142.11 1.565 0.318 3 3.053 137.37 2.861 0.348 6 3.053 132.63 0.442 0.375 1 3.053 127.89 0.829 0.400 2 3.053 123.16 1.570 0.423 4 3.053 118.42 1.126 0.442 3 3.053 113.68 0.362 0.458 1 3.053 108.95 1.407 0.472 4 3.053 104.21 1.378 0.482 4 3.053 99.47 1.019 0.488 3 3.053 94.74 0.675 0.492 2 3.158 180.00 0.000 0.022 0 3.158 175.26 2.545 0.065 1 3.158 170.53 3.067 0.108 2 3.158 165.79 0.000 0.150 0 3.158 161.05 2.598 0.192 3 3.158 156.32 4.300 0.232 6 3.158 151.58 1.845 0.270 3 3.158 146.84 1.083 0.306 2 3.158 142.11 1.948 0.341 4 3.158 137.37 1.335 0.373 3 3.158 132.63 1.650 0.402 4 3.158 127.89 1.160 0.429 3 3.158 123.16 1.832 0.453 5 3.158 118.42 1.401 0.474 4 3.158 113.68 1.014 0.491 3 3.158 108.95 1.642 0.505 5 3.158 104.21 1.608 0.516 5 3.158 99.47 0.634 0.523 2 3.158 94.74 0.630 0.527 2 3.263 180.00 0.000 0.023 0 3.263 175.26 2.380 0.070 1 3.263 170.53 1.435 0.116 1 3.263 165.79 4.128 0.161 4 3.263 161.05 0.810 0.205 1 3.263 156.32 2.011 0.247 3 3.263 151.58 1.726 0.288 3 3.263 146.84 0.000 0.327 0 3.263 142.11 4.556 0.364 10 3.263 137.37 0.000 0.398 0 3.263 132.63 2.315 0.430 6 3.263 127.89 0.724 0.459 2 3.263 123.16 1.028 0.484 3 3.263 118.42 2.622 0.506 8 3.263 113.68 0.632 0.525 2 3.263 108.95 0.922 0.540 3 3.263 104.21 1.504 0.551 5 3.263 99.47 0.297 0.559 1 3.263 94.74 0.884 0.563 3 3.368 180.00 0.000 0.025 0 3.368 175.26 4.463 0.074 2 3.368 170.53 0.000 0.123 0 3.368 165.79 2.902 0.172 3 3.368 161.05 1.519 0.218 2 3.368 156.32 0.000 0.264 0 3.368 151.58 0.000 0.308 0 3.368 146.84 0.475 0.349 1 3.368 142.11 1.281 0.388 3 3.368 137.37 1.171 0.425 3 3.368 132.63 1.447 0.459 4 3.368 127.89 2.714 0.489 8 3.368 123.16 0.964 0.516 3 3.368 118.42 1.229 0.540 4 3.368 113.68 0.296 0.560 1 3.368 108.95 0.288 0.576 1 3.368 104.21 2.538 0.588 9 3.368 99.47 1.669 0.596 6 3.368 94.74 1.105 0.601 4 3.474 180.00 0.000 0.026 0 3.474 175.26 0.000 0.079 0 3.474 170.53 1.264 0.131 1 3.474 165.79 0.000 0.183 0 3.474 161.05 0.713 0.233 1 3.474 156.32 0.000 0.281 0 3.474 151.58 0.000 0.328 0 3.474 146.84 0.000 0.372 0 3.474 142.11 0.401 0.414 1 3.474 137.37 1.100 0.452 3 3.474 132.63 1.020 0.488 3 3.474 127.89 0.956 0.521 3 3.474 123.16 0.906 0.550 3 3.474 118.42 0.866 0.575 3 3.474 113.68 1.392 0.596 5 3.474 108.95 0.541 0.613 2 3.474 104.21 0.530 0.626 2 3.474 99.47 1.307 0.635 5 3.474 94.74 1.817 0.639 7 3.579 180.00 0.000 0.028 0 3.579 175.26 1.973 0.084 1 3.579 170.53 0.000 0.140 0 3.579 165.79 0.000 0.194 0 3.579 161.05 0.671 0.247 1 3.579 156.32 1.111 0.299 2 3.579 151.58 0.477 0.348 1 3.579 146.84 1.260 0.395 3 3.579 142.11 1.511 0.439 4 3.579 137.37 1.036 0.481 3 3.579 132.63 0.320 0.519 1 3.579 127.89 1.500 0.553 5 3.579 123.16 0.568 0.584 2 3.579 118.42 0.815 0.611 3 3.579 113.68 0.262 0.633 1 3.579 108.95 0.255 0.652 1 3.579 104.21 0.499 0.665 2 3.579 99.47 0.492 0.675 2 3.579 94.74 1.221 0.679 5 3.684 180.00 0.000 0.030 0 3.684 175.26 0.000 0.089 0 3.684 170.53 0.000 0.148 0 3.684 165.79 1.613 0.206 2 3.684 161.05 0.000 0.262 0 3.684 156.32 0.000 0.317 0 3.684 151.58 0.899 0.369 2 3.684 146.84 0.000 0.419 0 3.684 142.11 1.780 0.466 5 3.684 137.37 1.953 0.510 6 3.684 132.63 0.302 0.550 1 3.684 127.89 0.566 0.587 2 3.684 123.16 1.339 0.619 5 3.684 118.42 0.512 0.648 2 3.684 113.68 0.988 0.672 4 3.684 108.95 0.480 0.691 2 3.684 104.21 0.705 0.706 3 3.684 99.47 0.928 0.715 4 3.684 94.74 0.691 0.720 3 3.789 180.00 0.000 0.032 0 3.789 175.26 0.000 0.094 0 3.789 170.53 0.000 0.157 0 3.789 165.79 0.000 0.218 0 3.789 161.05 0.000 0.277 0 3.789 156.32 0.495 0.335 1 3.789 151.58 0.000 0.391 0 3.789 146.84 1.122 0.444 3 3.789 142.11 1.009 0.493 3 3.789 137.37 0.307 0.540 1 3.789 132.63 0.570 0.583 2 3.789 127.89 0.534 0.621 2 3.789 123.16 0.759 0.656 3 3.789 118.42 1.210 0.686 5 3.789 113.68 0.233 0.711 1 3.789 108.95 0.227 0.732 1 3.789 104.21 0.444 0.747 2 3.789 99.47 1.095 0.758 5 3.789 94.74 0.435 0.763 2 3.895 180.00 0.000 0.033 0 3.895 175.26 0.000 0.100 0 3.895 170.53 1.002 0.166 1 3.895 165.79 0.721 0.230 1 3.895 161.05 0.000 0.293 0 3.895 156.32 0.468 0.354 1 3.895 151.58 0.000 0.413 0 3.895 146.84 0.000 0.469 0 3.895 142.11 0.000 0.522 0 3.895 137.37 0.582 0.571 2 3.895 132.63 0.269 0.616 1 3.895 127.89 0.505 0.657 2 3.895 123.16 0.479 0.693 2 3.895 118.42 0.687 0.725 3 3.895 113.68 0.441 0.752 2 3.895 108.95 0.429 0.773 2 3.895 104.21 0.000 0.790 0 3.895 99.47 0.000 0.801 0 3.895 94.74 0.823 0.806 4 4.000 180.00 0.000 0.035 0 4.000 175.26 0.000 0.105 0 4.000 170.53 0.949 0.175 1 4.000 165.79 0.000 0.243 0 4.000 161.05 0.000 0.310 0 4.000 156.32 0.444 0.374 1 4.000 151.58 0.381 0.436 1 4.000 146.84 0.335 0.495 1 4.000 142.11 0.301 0.551 1 4.000 137.37 0.275 0.602 1 4.000 132.63 0.255 0.650 1 4.000 127.89 0.239 0.693 1 4.000 123.16 0.227 0.732 1 4.000 118.42 0.434 0.765 2 4.000 113.68 0.000 0.794 0 4.000 108.95 0.610 0.816 3 4.000 104.21 0.796 0.834 4 4.000 99.47 0.196 0.845 1 4.000 94.74 0.585 0.851 3 Two-dimensional CDF map for the first 20 theta bins 180 175 170 165 161 156 151 146 142 137 132 127 123 118 113 108 104 99 94 2.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.737 0 0 0 0 11 0 8 0 0 0 5 0 0 0 0 0 0 0 0 2.842 0 31 0 0 10 0 15 0 6 5 5 4 4 0 0 0 7 0 3 2.947 0 0 35 12 19 49 35 31 22 0 9 17 0 4 0 3 0 0 10 3.053 0 0 16 35 0 38 46 17 15 28 4 8 15 11 3 14 13 10 6 3.158 0 25 30 0 25 42 18 10 19 13 16 11 18 14 10 16 16 6 6 3.263 0 23 14 41 8 20 17 0 45 0 23 7 10 26 6 9 15 2 8 3.368 0 44 0 29 15 0 0 4 12 11 14 27 9 12 2 2 25 16 11 3.474 0 0 12 0 7 0 0 0 4 11 10 9 9 8 13 5 5 13 18 3.579 0 19 0 0 6 11 4 12 15 10 3 14 5 8 2 2 4 4 12 3.684 0 0 0 16 0 0 8 0 17 19 3 5 13 5 9 4 7 9 6 3.789 0 0 0 0 0 4 0 11 10 3 5 5 7 12 2 2 4 10 4 3.895 0 0 10 7 0 4 0 0 0 5 2 5 4 6 4 4 0 0 8 4.000 0 0 9 0 0 4 3 3 3 2 2 2 2 4 0 6 7 1 5 total volume,sum of bin volumes,ndata,density 117.29 76.49 461 6.03 Normal job termination 0 0.0 4.0 20 90.0 180.0 3.5723 50.09 2.9673 76.89 3.9738 92.65 3.9892 91.89 3.5857 137.60 3.9554 127.04 3.7929 134.91 3.1166 117.20 3.1910 161.58 3.7559 97.72 3.5301 54.28 3.1310 71.88 3.6267 54.52 3.6390 79.89 3.2894 69.47 3.6797 78.06 3.5641 126.03 2.8674 154.78 2.9584 81.51 3.4853 114.77 3.2002 100.39 3.0894 100.77 3.3964 90.58 3.2742 91.46 3.2545 125.95 2.9754 164.08 3.9995 105.33 3.2901 123.21 3.3206 101.48 3.2150 168.82 3.6573 134.80 3.5501 136.53 3.8759 71.55 3.0941 103.30 3.6782 75.62 3.0873 70.76 3.0823 70.95 3.6045 97.92 3.6227 136.01 2.9335 78.95 3.4365 98.45 3.3167 62.32 3.8078 80.81 3.0407 132.90 3.1381 125.65 3.4321 62.03 3.3531 65.58 3.7464 134.46 3.7547 120.85 3.6258 55.90 3.0406 81.97 3.8621 90.17 2.9979 71.15 3.1757 63.42 3.1832 131.21 3.4466 132.12 3.8428 69.11 3.6050 79.65 3.5370 107.94 3.9050 88.39 3.6326 119.98 3.2715 156.85 2.9971 139.00 3.7820 115.03 3.8898 86.11 3.7820 91.24 3.7820 108.40 3.3184 78.55 3.7820 57.83 3.2665 174.54 3.6891 95.12 3.6394 116.74 3.9808 84.46 3.7490 95.58 2.9692 161.75 3.9260 116.03 3.9743 64.51 2.8989 152.82 3.0481 167.74 3.0513 151.08 3.2560 78.94 3.8294 75.91 3.5410 66.40 3.3542 88.76 3.5008 88.74 2.9513 155.34 3.0366 104.49 3.2237 102.30 3.1728 66.26 3.3489 58.56 3.0801 73.61 3.1940 68.68 3.7717 97.55 3.4369 134.28 3.5281 173.58 3.8424 135.62 3.4915 87.62 3.3372 122.64 2.9959 79.26 3.2394 68.65 3.1347 150.16 3.0536 116.54 3.1328 153.26 3.5333 56.61 3.0846 76.52 3.2811 130.73 3.2250 148.37 3.6621 141.79 2.9898 133.03 3.0153 147.84 3.2399 61.71 3.4408 91.75 2.9882 72.55 3.2225 83.62 2.9866 118.28 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.4815 152.22 2.9780 149.15 3.1492 99.24 3.5920 78.27 3.4815 54.25 2.9780 76.69 3.1492 104.84 3.5920 112.42 3.1492 99.24 3.4815 152.22 2.9780 149.15 3.5920 78.27 3.1689 162.95 3.3026 127.03 3.1718 139.70 3.3026 127.03 3.1718 139.70 3.1689 162.95 3.1689 138.78 3.3026 81.47 3.1718 87.54 3.1689 162.95 3.3026 127.03 3.1718 139.70 3.1689 138.78 3.3026 81.47 3.1718 87.54 3.2429 128.72 2.8735 127.45 3.0752 150.70 3.1209 121.59 2.7278 158.29 3.9173 105.48 3.2889 135.98 2.9681 153.46 3.3962 65.15 3.4748 101.42 3.3933 65.23 3.7518 151.92 3.4713 139.57 3.6277 134.82 3.8036 94.41 3.2922 61.78 3.2228 64.89 2.9262 78.92 3.1691 115.59 3.3283 157.81 3.6499 120.85 3.9337 62.09 3.1248 80.35 3.8486 65.90 3.2869 73.22 3.5586 91.00 3.0592 127.66 3.5024 93.65 3.6593 74.03 2.9534 122.94 3.1661 91.82 3.3586 63.35 3.0941 135.73 3.3134 65.34 3.2203 61.88 3.0769 68.09 3.3602 165.57 3.5677 147.55 2.9930 113.25 3.2269 121.58 3.5431 85.19 3.4570 92.73 2.9397 145.49 3.2134 105.02 3.5275 103.48 2.9753 154.56 3.2359 148.46 3.3960 90.03 3.1805 82.38 3.6636 163.64 3.5950 66.40 3.1129 87.58 3.5950 118.79 3.1810 114.41 2.9149 151.09 3.4605 114.54 3.7205 79.83 3.7517 117.40 3.2480 96.29 3.5981 137.38 2.7495 157.74 3.2226 128.79 3.1582 72.71 3.2274 112.16 3.3232 65.61 3.9568 103.11 3.0157 136.43 3.9439 103.55 2.9294 152.08 2.8948 107.45 3.4535 54.54 2.9420 76.72 3.2566 153.97 2.8107 174.78 3.1577 131.98 2.8778 160.15 3.3335 64.54 3.0753 75.69 3.3172 65.82 3.3438 102.32 3.2108 70.41 3.1792 171.66 3.7312 137.67 2.9788 156.00 3.1227 128.08 3.4984 92.45 3.7020 110.12 3.4033 108.81 3.3759 75.67 3.8831 85.46 3.7927 57.39 3.2631 138.09 3.1998 150.70 3.8767 76.00 3.4404 100.78 3.1073 74.62 3.2852 67.00 3.6956 74.51 3.2999 68.41 3.2671 69.81 3.3525 86.23 2.9991 147.29 3.9833 106.53 2.8598 145.22 3.0840 79.40 3.4332 96.06 3.5119 60.63 3.8941 58.20 3.5871 89.73 3.7788 63.78 2.9202 126.80 3.3414 126.05 3.1536 106.89 3.5880 162.33 3.5843 151.17 3.3341 115.63 3.8883 86.48 3.4937 71.29 3.6418 64.71 3.1634 72.05 3.5958 52.72 3.4563 133.44 3.1813 101.81 3.3691 92.52 3.3309 84.06 3.0439 98.08 3.3492 129.11 3.3044 126.90 2.9393 144.65 3.3942 68.72 3.5564 61.51 3.4346 108.64 3.4462 113.79 3.1832 69.82 3.2916 125.60 3.0631 75.07 3.8115 86.35 3.4013 110.01 3.4858 97.99 3.8792 118.07 3.1270 133.16 2.9822 124.13 3.1815 128.65 2.8615 91.32 3.2760 72.71 2.8658 144.88 3.3735 170.21 3.2187 115.51 3.2799 139.41 3.2187 115.51 3.2799 139.41 3.1539 128.73 3.1539 118.65 2.9659 71.20 3.0966 65.53 2.9659 71.20 3.0966 65.53 3.5982 133.22 3.5023 132.15 3.8501 117.70 3.8822 122.22 3.7377 138.51 3.4929 139.07 3.6375 87.75 3.3259 103.27 2.9583 142.43 3.2476 66.40 3.2774 65.13 3.0637 70.64 3.3979 109.33 3.1285 67.80 3.7858 62.32 3.4290 78.06 3.8582 110.85 3.8774 104.67 3.5833 137.60 3.9215 102.28 2.8546 149.50 2.9662 133.77 3.5390 56.54 3.3222 66.25 3.1493 68.36 3.3396 59.99 3.0738 156.49 3.1514 116.75 3.9630 76.06 3.7603 71.30 3.0251 106.34 3.6229 124.67 3.0708 151.73 3.6125 73.84 3.3340 65.10 2.9952 80.03 2.9033 139.97 2.9033 139.97 2.9362 137.56 3.4080 83.78 3.9098 59.34 3.7431 66.93 3.4080 112.23 3.9098 86.64 3.7431 118.27 2.9362 153.00 3.0359 73.87 3.3733 59.11 3.0359 103.66 3.3733 109.27 3.7348 123.70 3.4756 140.78 2.9334 151.39 3.9490 97.46 3.4458 66.52 3.6232 97.98 3.7562 80.71 3.1507 109.78 3.0686 84.95 3.9213 116.98 3.4248 87.50 3.1283 121.97 3.1390 101.49 3.3001 93.27 3.2298 71.41 3.2868 68.95 3.6924 118.72 3.9167 55.30 2.9880 97.55 3.0400 135.49 3.0548 151.90 3.4015 88.06 3.7769 137.38 3.1448 144.37 3.2466 86.63 3.5014 138.37 3.9599 142.19 3.4171 87.24 3.0305 96.92 3.5244 156.79 3.1215 149.34 2.8733 127.50 3.4034 74.56 3.4846 70.93 3.2951 137.68 3.0372 137.80 3.7925 154.17 2.9675 120.42 3.5339 94.70 3.2973 134.16 2.9053 138.23 3.0487 116.40 3.3967 101.22 3.0047 79.24 3.2409 68.81 3.1735 139.11 3.5018 116.07 3.0440 145.30 3.2513 112.68 3.1241 91.82 3.6224 84.48 2.7910 101.98 3.3399 81.53 3.1032 110.78 3.9165 156.01 2.9464 167.80 3.4917 77.55 3.8472 89.75 3.3669 99.75 2.8459 147.54 3.6018 111.99 3.6140 56.11 2.9776 84.97 3.2356 93.95 3.5119 80.93 3.6756 129.15 3.1211 134.96 3.8748 163.73 2.8770 130.36 2.9799 149.96 3.8777 169.63 3.6056 120.43 3.6823 137.12 3.0651 89.10 3.8196 116.27 3.1098 86.92 3.6599 100.66 2.8791 132.57 3.2483 86.97 3.1084 93.65 3.9282 147.47 3.1378 120.85 3.0874 80.88 3.3267 91.73 3.1637 77.36 3.7180 124.77 3.1220 101.87 3.8057 124.04 3.4169 127.29 3.3555 93.00 3.4869 126.89 2.9746 116.88 3.0910 165.89 3.1296 158.92 3.4451 133.24 3.0607 103.49 3.0817 140.37 3.0153 106.92 4.0000 60.58 2.9058 115.87 3.5338 135.74 3.5727 119.51 3.6329 101.14 3.3599 62.73 2.7641 89.71 3.3129 74.67 3.5262 65.14 3.1086 116.90 2.9966 91.96 3.3223 76.85 3.2691 118.36 3.5532 84.65 2.8731 164.14 3.4982 111.03 3.0797 108.55 3.5347 125.66 2.9408 150.63 3.9076 118.61 3.3023 100.94 3.5483 117.95 3.1920 128.43 3.4193 95.28 3.8148 77.59 3.3440 100.13 3.4610 115.60 2.8879 154.95 3.5746 144.56 3.1096 144.56 3.1736 117.22 3.0884 173.16 3.1729 141.36 3.3261 100.40 3.4088 96.75 3.4213 119.96 3.5606 124.73 3.9460 140.69 2.7196 129.66 3.7712 143.63 3.3144 164.67 3.3618 77.63 3.3331 132.12 3.6474 119.80 3.2242 83.97 3.8171 119.17 3.3196 114.31 3.5976 148.94 3.3479 170.70 2.7967 101.51 3.4510 70.92 3.5707 94.79 3.6378 90.62 3.6054 92.27 3.2366 104.44 3.9451 133.23 3.8647 94.52 3.6283 106.79 3.5566 73.46 3.4814 76.71 3.1427 124.24 3.5356 123.79 3.3909 122.48 3.1788 79.13 3.3309 99.34 3.2194 77.36 2.9703 131.56 3.5783 137.60 3.4301 94.50 2.7904 130.52 3.6539 99.89 3.6000 136.49 2.7570 137.45 3.7428 102.21 3.3232 96.15 3.2172 124.80 3.9623 91.64 3.3164 96.88 3.7428 81.15 3.9623 65.77 3.3232 101.74 3.3164 96.21 3.2698 120.46 3.3052 136.29 3.7836 128.77 2.7894 150.89 2.7894 151.53 3.3052 95.67 3.2698 115.51 3.7836 73.02 3.7294 97.21 3.2202 119.88 3.8258 92.40 3.9769 102.10 3.2373 68.61 3.1744 71.42 3.1735 91.55 3.7620 100.20 2.9870 133.95 3.9769 78.03 3.2373 114.70 3.1744 152.34 3.1735 139.50 3.7620 115.96 3.2202 152.18 2.9870 148.14 3.7294 143.01 3.8258 112.77 3.8364 131.37 3.2573 103.31 3.1495 152.76 3.7535 119.83 3.1147 71.73 3.4023 93.64 3.5855 50.45 3.9981 66.10 3.1287 160.14 3.3414 131.34 2.9422 73.57 3.4770 49.72 3.0241 102.54 3.3846 125.52 3.6315 95.72 3.2436 130.88 3.5971 97.75 3.7109 143.15 3.2453 160.89 3.3262 123.41 2.9817 101.68 3.2451 142.09 3.2253 118.41 3.0525 126.95 3.7020 132.32 3.0361 137.74 3.3115 163.16 3.1272 141.48 3.8821 83.34 3.7559 41.00 3.5209 134.73 3.9369 80.96 2.8497 82.64 2.9203 151.79 3.4355 84.97 2.8841 91.64 3.9111 63.14 2.7486 91.34 3.9383 34.73 3.6968 115.92 3.6763 108.82 2.8609 144.26 3.0568 109.26 3.2118 115.10 3.8043 123.95 3.9028 169.42 3.0608 75.11 3.3327 63.08 2.9433 124.27 3.5002 144.33 3.4015 132.58 3.2171 120.10 3.7707 71.78 3.4384 98.42 3.1091 139.21 3.3488 142.58 3.5907 125.81 2.7782 127.71 3.5999 114.59 2.8873 82.83 3.0486 121.14 3.0547 151.84 3.1736 81.68 3.0902 118.78 3.5359 93.34 3.3587 102.31 3.8732 63.75 2.7474 118.99 2.9733 118.93 3.7387 91.07 3.0244 163.04 3.0094 94.57 3.1706 63.02 3.0649 67.71 3.5579 145.29 3.5439 119.47 3.2032 79.88 3.8392 50.88 3.8753 107.21 3.3896 88.78 3.6168 78.54 2.9384 67.73 3.2998 121.83 2.6743 79.16 3.1851 71.19 2.8446 86.35 2.8624 159.58 3.8289 78.47 3.2292 108.20 3.3968 118.78 2.7792 135.07 3.1255 131.68 3.2700 95.25 3.5284 82.96 2.8667 91.40 3.2127 103.11 3.0142 143.83 3.4490 125.66 3.4664 110.11 3.4019 131.26 3.0680 169.62 3.4179 157.58 3.3004 111.56 3.9229 131.70 3.1173 140.95 2.9965 152.82 3.4999 79.57 3.4159 86.20 3.4274 82.82 3.0166 105.96 3.6154 90.30 3.3050 105.92 2.7335 151.52 3.6065 140.15 3.1721 77.44 3.0696 82.14 3.0456 103.37 3.1425 151.93 2.9415 166.77 This is the DDF module A.Gavezzotti, J.Appl.Cryst. 2010 number of input data an min and max values or R,theta 682 0.000 4.000 90.0 180.0 Computing one-dimensional g(theta) assuming Rmax= 4.000 theta g(theta) bin vol. n.pts. 180.00 0.0000 0.46 0 175.26 1.2731 1.37 6 170.53 1.1510 2.27 9 165.79 1.2877 3.16 14 161.05 0.8664 4.03 12 156.32 1.4940 4.87 25 151.58 1.2818 5.67 25 146.84 0.8130 6.44 18 142.11 1.5838 7.16 39 137.37 1.0764 7.83 29 132.63 0.9630 8.45 28 127.89 1.1287 9.02 35 123.16 0.9777 9.52 32 118.42 1.1101 9.95 38 113.68 0.5635 10.32 20 108.95 0.6846 10.62 25 104.21 1.0190 10.84 38 99.47 0.7670 10.99 29 94.74 1.0245 11.07 39 total volume,ndata,density 134.04 461 3.44 Normal job termination