From df5015c719e3143698454516e48a531e3cd86c69 Mon Sep 17 00:00:00 2001 From: David van der Spoel Date: Wed, 14 Jul 2010 09:20:26 +0200 Subject: [PATCH] Added more atoms to the scattering factor data file. --- share/top/sfactor.dat | 39 ++++++++++++++++++++++++++++++++------- 1 file changed, 32 insertions(+), 7 deletions(-) rewrite share/top/sfactor.dat (100%) diff --git a/share/top/sfactor.dat b/share/top/sfactor.dat dissimilarity index 100% index ca475c843e..85bb49eb53 100644 --- a/share/top/sfactor.dat +++ b/share/top/sfactor.dat @@ -1,7 +1,32 @@ -; atom protons mass a1 ... a4 b1 ... b4 c -H 1 1 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519 2.20159 0.001305 -C 6 12 2.26069 1.56165 1.05075 0.839259 22.6907 0.656665 9.75618 55.5949 0.286977 -N 7 14 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975 0.582600 -11.529 -O 8 16 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900 32.9089 0.250800 -; Na+ -Na 11 23 3.25650 3.93620 1.39980 1.00320 2.66710 6.11530 0.200100 14.0390 0.404000 +; Scattering factors for elements. Numbers taken from: +; http://www.ruppweb.org/xray/comp/scatfac.htm +; Underlying calculations due to D. T. Cromer & J. B. Mann +; X-ray scattering factors computed from numerical Hartree-Fock wave functions +; Acta Cryst. A 24 (1968) p. 321 +; Elem a1 a2 a3 a4 b1 b2 b3 b4 c + H 1 0.493 0.323 0.14 0.041 10.511 26.126 3.142 57.8 0.003 +He 2 0.873 0.631 0.311 0.178 9.104 3.357 22.928 0.982 0.006 +Li 3 1.128 0.751 0.618 0.465 3.955 1.052 85.391 168.261 0.038 +Be 4 1.592 1.128 0.539 0.703 43.643 1.862 103.483 0.542 0.038 + B 5 2.055 1.333 1.098 0.707 23.219 1.021 60.35 0.14 -0.193 + C 6 2.31 1.02 1.589 0.865 20.844 10.208 0.569 51.651 0.216 + N 7 12.213 3.132 2.013 1.166 0.006 9.893 28.997 0.583 -11.529 + O 8 3.049 2.287 1.546 0.867 13.277 5.701 0.324 32.909 0.251 + F 9 3.539 2.641 1.517 1.024 10.283 4.294 0.262 26.148 0.278 +Ne 10 3.955 3.112 1.455 1.125 8.404 3.426 0.231 21.718 0.352 +Na 11 4.763 3.174 1.267 1.113 3.285 8.842 0.314 129.424 0.676 +Mg 12 5.42 2.174 1.227 2.307 2.828 79.261 0.381 7.194 0.858 +Al 13 6.42 1.9 1.594 1.965 3.039 0.743 31.547 85.089 1.115 +Si 14 6.292 3.035 1.989 1.541 2.439 32.334 0.678 81.694 1.141 + P 15 6.435 4.179 1.78 1.491 1.907 27.157 0.526 68.164 1.115 + S 16 6.905 5.203 1.438 1.586 1.468 22.215 0.254 56.172 0.867 +Cl 17 11.46 7.196 6.256 1.645 0.01 1.166 18.519 47.778 -9.557 +Ar 18 7.484 6.772 0.654 1.644 0.907 14.841 43.898 33.393 1.444 + K 19 8.219 7.44 1.052 0.866 12.795 0.775 213.187 41.684 1.423 +Ca 20 8.627 7.387 1.59 1.021 10.442 0.66 85.748 178.437 1.375 +Se 34 17.001 5.82 3.973 4.354 2.41 0.273 15.237 43.816 2.841 +Br 35 17.179 5.236 5.638 3.985 2.172 16.58 0.261 41.433 2.956 +Kr 36 17.355 6.729 5.549 3.537 1.938 16.562 0.226 39.397 2.825 +Rb 37 17.178 9.644 5.14 1.529 1.789 17.315 0.275 164.934 3.487 + I 53 20.147 18.995 7.514 2.273 4.347 0.381 27.766 66.878 4.071 +Xe 54 20.293 19.03 8.977 1.99 3.928 0.344 26.466 64.266 3.712 -- 2.11.4.GIT