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Commit 735cbb19 authored by valerio's avatar valerio
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Staging of the scattering factor table 

git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2284 5a81b35b-ba03-0410-adc8-b2c5c5119f08
parent e30a75b7
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modules/mol/alg/pymod/export_entity_to_density.cc
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......@@ -30,6 +30,7 @@ using namespace ost::mol::alg;
#if OST_IMG_ENABLED
#include <ost/mol/alg/entity_to_density.hh>
//"thin wrappers" for default parameters
......
modules/mol/alg/pymod/wrap_mol_alg.cc
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......@@ -21,10 +21,14 @@
* Author Juergen Haas
*/
#include <boost/python.hpp>
#include <ost/config.hh>
using namespace boost::python;
void export_svdSuperPose();
#if OST_IMG_ENABLED
void export_entity_to_density();
#endif
BOOST_PYTHON_MODULE(_mol_alg)
{
......
modules/mol/alg/src/CMakeLists.txt
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......@@ -30,3 +30,6 @@ module(NAME mol_alg SOURCES ${OST_MOL_ALG_SOURCES}
HEADER_OUTPUT_DIR ost/mol/alg
DEPENDS_ON ${MOL_ALG_DEPS})
copy_if_different("." "${STAGE_DIR}/share/openstructure"
"atom_scattering_properties.txt" "ATOM_SCATTERING_PROPS"
"ost_mol_alg")
modules/mol/alg/src/atom_scattering_properties.txt 0 → 100644
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// SCATTERING PROPERTIES OF ATOMS
// (used by the entity_to_density_function of OST/OPENSTRUCTURE)
// Columns from left to right: 1) Element Symbol 2) Atomic Weight 3) c parameter used to compute scattering factors 4-7) a1-a4 parameters 8-11) b1-b4 parameters.
// Sources: parameters for scattering factors: it.iucr.org/ International tables for crystallography. First online edition (2006), Vol.C,Ch 6.1, pp. 554-595
// Atomic Weights: www.chem.qmul.ac.uk/iupac/AtWt/ based on 2005 table published in Pure Appl. Chem., 78, 2051-2066 (2006) with 2007 changes
Al 26.982 1.115100 6.420200 1.900200 1.593600 1.964600 3.038700 0.742600 31.547199 85.088600
As 74.922 2.531000 16.672300 6.070100 3.431300 4.277900 2.634500 0.264700 12.947900 47.797199
At 210.000 13.710800 35.316299 19.021099 9.498870 7.425180 0.685870 3.974580 11.382400 45.471500
Au 196.967 12.065800 16.881901 18.591299 25.558201 5.860000 0.461100 8.621600 1.482600 36.395599
B 10.812 -0.193200 2.054500 1.332600 1.097900 0.706800 23.218500 1.021000 60.349800 0.140300
Be 9.012 0.038500 1.591900 1.127800 0.539100 0.702900 43.642700 1.862300 103.483002 0.542000
Br 79.904 2.955700 17.178900 5.235800 5.637700 3.985100 2.172300 16.579599 0.260900 41.432800
C 12.011 0.215600 2.310000 1.020000 1.588600 0.865000 20.843899 10.207500 0.568700 51.651199
Ca 40.078 1.375100 8.626600 7.387300 1.589900 1.021100 10.442100 0.659900 85.748398 178.436996
Cd 112.412 5.069400 19.221399 17.644400 4.461000 1.602900 0.594600 6.908900 24.700800 87.482498
Cl 35.453 -9.557400 11.460400 7.196400 6.255600 1.645500 0.010400 1.166200 18.519400 47.778400
Co 58.933 1.011800 12.284100 7.340900 4.003400 2.348800 4.279100 0.278400 13.535900 71.169197
Cr 51.996 1.183200 10.640600 7.353700 3.324000 1.492200 6.103800 0.392000 20.262600 98.739899
Cu 63.546 1.191000 13.337999 7.167600 5.615800 1.673500 3.582800 0.247000 11.396600 64.812599
F 18.998 0.277600 3.539200 2.641200 1.517000 1.024300 10.282499 4.294400 0.261500 26.147600
Fe 55.845 1.036900 11.769500 7.357300 3.522200 2.304500 4.761100 0.307200 15.353500 76.880501
Ga 69.723 1.718900 15.235400 6.700600 4.359100 2.962300 3.066900 0.241200 10.780500 61.413498
Gd 157.253 2.419600 25.070900 19.079800 13.851800 3.545450 2.253410 0.181951 12.933100 101.397995
Ge 72.641 2.131300 16.081600 6.374700 3.706800 3.683000 2.850900 0.251600 11.446800 54.762501
Hf 178.492 8.581540 29.143999 15.172600 14.758600 4.300130 1.832620 9.599899 0.275116 72.028999
Hg 200.592 12.608900 20.680901 19.041700 21.657499 5.967600 0.545000 8.448400 1.572900 38.324600
I 126.904 4.071200 20.147200 18.994900 7.513800 2.273500 4.347000 0.381400 27.765999 66.877602
Ir 192.217 11.472200 27.304899 16.729599 15.611500 5.833770 1.592790 8.865530 0.417916 45.001099
K 39.098 1.422800 8.218599 7.439800 1.051900 0.865900 12.794900 0.774800 213.186996 41.684097
Li 6.941 0.037700 1.128200 0.750800 0.617500 0.465300 3.954600 1.052400 85.390503 168.261002
Mg 24.305 0.858400 5.420400 2.173500 1.226900 2.307300 2.827500 79.261101 0.380800 7.193700
Mn 54.938 1.089600 11.281900 7.357300 3.019300 2.244100 5.340900 0.343200 17.867399 83.754303
Mo 95.962 4.387500 3.702500 17.235600 12.887600 3.742900 0.277200 1.095800 11.004000 61.658401
N 14.007 11.528999 12.212600 3.132200 2.012500 1.166300 0.005700 9.893300 28.997499 0.582600
Na 22.990 0.676000 4.762600 3.173600 1.267400 1.112800 3.285000 8.842199 0.313600 129.423996
Ni 58.693 1.034100 12.837600 7.292000 4.443800 2.380000 3.878500 0.256500 12.176300 66.342102
O 15.999 0.250800 3.048500 2.286800 1.546300 0.867000 13.277100 5.701100 0.323900 32.908897
Os 190.233 11.000500 28.189400 16.154999 14.930500 5.675890 1.629030 8.979480 0.382661 48.164700
P 30.974 1.114900 6.434500 4.179100 1.780000 1.490800 1.906700 27.157000 0.526000 68.164497
Pb 207.210 13.411800 31.061699 13.063700 18.441999 5.969600 0.690200 2.357600 8.618000 47.257900
Pd 106.421 5.265930 19.331900 15.501699 5.295370 0.605844 0.698655 7.989290 25.205200 76.898598
Pt 195.085 11.688300 27.005899 17.763901 15.713100 5.783700 1.512930 8.811740 0.424593 38.610298
Re 186.207 10.472000 28.762100 15.718900 14.556400 5.441740 1.671910 9.092270 0.350500 52.086098
Rh 102.905 5.328000 19.295700 14.350100 4.734250 1.289180 0.751536 8.217580 25.874901 98.606201
Ru 101.072 5.378740 19.267399 12.918200 4.863370 1.567560 0.808520 8.434669 24.799700 94.292801
S 32.066 0.866900 6.905300 5.203400 1.437900 1.586300 1.467900 22.215099 0.253600 56.172001
Sb 121.760 4.590900 19.641800 19.045500 5.037100 2.682700 5.303400 0.460700 27.907400 75.282501
Se 78.963 2.840900 17.000599 5.819600 3.973100 4.354300 2.409800 0.272600 15.237200 43.816299
Si 28.086 1.140700 6.291500 3.035300 1.989100 1.541000 2.438600 32.333698 0.678500 81.693695
Sn 118.711 4.782100 19.188900 19.100500 4.458500 2.466300 5.830300 0.503100 26.890900 83.957100
Ta 180.948 9.243540 29.202400 15.229300 14.513500 4.764920 1.773330 9.370460 0.295977 63.364399
Te 127.603 4.352000 19.964399 19.013800 6.144870 2.523900 4.817420 0.420885 28.528400 70.840302
U 238.029 13.396600 36.022800 23.412800 14.949100 4.188000 0.529300 3.325300 16.092699 100.612999
V 50.942 1.219900 10.297100 7.351100 2.070300 2.057100 6.865700 0.438500 26.893799 102.477997
W 183.841 9.887500 29.081800 15.430000 14.432700 5.119820 1.720290 9.225900 0.321703 57.056000
Y 88.906 1.912130 17.775999 10.294600 5.726290 3.265880 1.402900 12.800600 0.125599 104.353996
Zn 65.382 1.304100 14.074300 7.031800 5.162500 2.410000 3.265500 0.233300 10.316299 58.709702
Zr 91.2240 2.069290 17.876499 10.948000 5.417320 3.657210 1.276180 11.916000 0.117622 87.662697
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