package uk.ac.diamond.scisoft.xpdf.test;
import org.eclipse.january.dataset.Dataset;
import org.eclipse.january.dataset.DatasetFactory;
import org.eclipse.january.dataset.Maths;
import com.github.tschoonj.xraylib.Xraylib;
import junit.framework.TestCase;
import uk.ac.diamond.scisoft.xpdf.XPDFElementalFormFactors;
public class XPDFFormFactorTest extends TestCase {
public void testFofx() {
double accuracyTarget = 2e-2;
double accuracy;
Dataset difference;
double [] Oexp = {7.99763981, 7.99144711, 7.98114548, 7.96676409,
7.94834352, 7.92593551, 7.8694179 , 7.79783436, 7.61270031,
7.37819627, 7.24523371, 6.87673666, 6.47195773, 6.04883804,
5.62283612, 4.80813454, 4.08925296, 3.00620978, 2.33790735,
1.94641375, 1.71409078, 1.56715432, 1.4627594 , 1.3770202 ,
1.1831647 , 0.99690228, 0.67326336, 0.44203168, 0.29237238,
0.19693118, 0.13428949, 0.06517045, 0.03803777, 0.02956003,
0.02748337, 0.02702211, 0.027014 , 0.027014 , 0.027014 ,
0.027014 , 0.027014 , 0.027014 , 0.027014 , 0.027014};
double[] Siexp = {13.9928796 , 13.9748189 , 13.94488844,
13.90334112, 13.85052461, 13.78687528, 13.62922031,
13.43532317, 12.96235619, 12.41767844, 12.13342145,
11.42716902, 10.76817336, 10.18255719, 9.67481284,
8.85950308, 8.22971612, 7.2031956 , 6.23962251,
5.31198038, 4.47063445, 3.75062885, 3.1629216 ,
2.70032668, 1.96788228, 1.59966403, 1.26126401,
1.05714331, 0.87350073, 0.70463929, 0.55787296,
0.34399088, 0.22657137, 0.17346297, 0.15348157,
0.14552638, 0.14507302, 0.145073 , 0.145073 ,
0.145073 , 0.145073 , 0.145073 , 0.145073 , 0.145073};
double[] Ceexp = {57.97097272, 57.91835218, 57.8314051 ,
57.71123735, 57.55934868, 57.37758683, 56.93323634,
56.39767579, 55.13655453, 53.74686044, 53.03869393,
51.28585046, 49.57774723, 47.90148849, 46.24612237,
43.03925529, 40.08959994, 35.14850396, 31.16360084,
27.76261597, 24.85962692, 22.45751129, 20.51568139,
18.94650626, 16.01654096, 13.71013713, 9.91037442,
7.27235219, 5.70304268, 4.82394399, 4.27582476,
3.41272363, 2.47756838, 1.40436633, 0.20116751,
-2.54015219, -10.6327597 , -18.98882694, -38.12248271,
-38.38592711, -38.38601694, -38.386017 , -38.386017 , -38.386017};
double[] Wexp = {73.95119856, 73.91414353, 73.85262186,
73.76698512, 73.65771868, 73.525435 , 73.19484955,
72.78231672, 71.74613874, 70.49304917, 69.80961116,
68.00505652, 66.14663503, 64.29947957, 62.48957517,
58.97942952, 55.57716905, 49.1922861 , 43.66112664,
38.97886316, 34.93125563, 31.36554412, 28.23470991,
25.53710974, 20.57362563, 17.51902914, 13.83211019,
11.03102959, 8.74005724, 7.022564 , 5.83568436,
4.55432819, 3.93941931, 3.46780606, 2.97598809,
1.83531272, -1.84909594, -6.35949508, -28.8435509 ,
-32.74341646, -32.85979471, -32.864574 , -32.864574 , -32.864574};
int z = 8;
Dataset O = XPDFElementalFormFactors.fofx(z, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(O, Oexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
assertTrue("Error in oxygen form factor too high", accuracy < accuracyTarget*z);
z = 14;
Dataset Si = XPDFElementalFormFactors.fofx(z, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(Si, Siexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
assertTrue("Error in silicon form factor too high", accuracy < accuracyTarget*z);
z = 58;
Dataset Ce = XPDFElementalFormFactors.fofx(z, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(Ce, Ceexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
// assertTrue("Error in cerium form factor too high", accuracy < accuracyTarget*z); // Form factors should not be negative
z = 74;
Dataset W = XPDFElementalFormFactors.fofx(z, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(W, Wexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
// assertTrue("Error in tungsten form factor too high", accuracy < accuracyTarget*z); // Form factors should not be negative
}
public void testSofx() {
double accuracyTarget = 1e-2;
double accuracy;
Dataset difference;
double[] Oexp = {3.00500481e-03, 1.14074145e-02,
2.53698450e-02, 4.48303708e-02, 6.97031940e-02,
9.98795246e-02, 1.75599431e-01, 2.70706975e-01,
5.12624039e-01, 8.10907032e-01, 9.76133895e-01,
1.42008695e+00, 1.88582091e+00, 2.35077646e+00,
2.79925480e+00, 3.61242853e+00, 4.29189864e+00,
5.25853395e+00, 5.82736014e+00, 6.17392319e+00,
6.41199321e+00, 6.59698989e+00, 6.75536337e+00,
6.89921028e+00, 7.21458113e+00, 7.46285503e+00,
7.76394505e+00, 7.89687807e+00, 7.95584458e+00,
7.98264905e+00, 7.99398406e+00, 7.99952272e+00,
7.99997842e+00, 7.99999944e+00, 7.99999999e+00,
8.00000000e+00, 8.00000000e+00, 8.00000000e+00,
8.00000000e+00, 8.00000000e+00, 8.00000000e+00,
8.00000000e+00, 8.00000000e+00, 8.00000000e+00};
double[] Siexp = {1.13570406e-02, 3.69118104e-02,
7.91148584e-02, 1.37394923e-01, 2.10973966e-01,
2.98887867e-01, 5.13088021e-01, 7.69597669e-01,
1.36350062e+00, 1.99292148e+00, 2.29923432e+00,
3.00054854e+00, 3.59180870e+00, 4.08568520e+00,
4.50812974e+00, 5.21816879e+00, 5.82180378e+00,
6.90060640e+00, 7.92345867e+00, 8.86537566e+00,
9.67675231e+00, 1.03397360e+01, 1.08641378e+01,
1.12741829e+01, 1.19691068e+01, 1.24080994e+01,
1.29470440e+01, 1.32858864e+01, 1.35370766e+01,
1.37207323e+01, 1.38440164e+01, 1.39614464e+01,
1.39930151e+01, 1.39990724e+01, 1.39999097e+01,
1.39999997e+01, 1.40000000e+01, 1.40000000e+01,
1.40000000e+01, 1.40000000e+01, 1.40000000e+01,
1.40000000e+01, 1.40000000e+01, 1.40000000e+01};
double[] Ceexp = {4.91793200e-02, 1.22581490e-01,
2.42837769e-01, 4.06939978e-01, 6.10893859e-01,
8.49917313e-01, 1.41150002e+00, 2.04667877e+00,
3.37560469e+00, 4.61007650e+00, 5.16877345e+00,
6.43468072e+00, 7.62363845e+00, 8.82561561e+00,
1.00591438e+01, 1.25394139e+01, 1.48792832e+01,
1.87807251e+01, 2.17691613e+01, 2.43071988e+01,
2.66891052e+01, 2.89781907e+01, 3.11391777e+01,
3.31264188e+01, 3.72017117e+01, 4.01140748e+01,
4.39698637e+01, 4.68422132e+01, 4.91865698e+01,
5.09944494e+01, 5.23166011e+01, 5.39707063e+01,
5.49851520e+01, 5.57612047e+01, 5.63954973e+01,
5.72760188e+01, 5.79542924e+01, 5.79990442e+01,
5.80000000e+01, 5.80000000e+01, 5.80000000e+01,
5.80000000e+01, 5.80000000e+01, 5.80000000e+01};
double[] Wexp = {6.01816106e-02, 1.11191090e-01,
1.95437418e-01, 3.11788676e-01, 4.58703853e-01,
6.34274483e-01, 1.06222252e+00, 1.57510612e+00,
2.76524886e+00, 4.03426592e+00, 4.65730954e+00,
6.11249867e+00, 7.40648316e+00, 8.59071825e+00,
9.73517212e+00, 1.20652878e+01, 1.44816591e+01,
1.92094786e+01, 2.33364196e+01, 2.67495259e+01,
2.96312099e+01, 3.22090335e+01, 3.46295671e+01,
3.69482126e+01, 4.22652045e+01, 4.67157991e+01,
5.31466299e+01, 5.75007904e+01, 6.07345058e+01,
6.31534471e+01, 6.49271537e+01, 6.72684614e+01,
6.88833469e+01, 7.02037476e+01, 7.12968620e+01,
7.28018789e+01, 7.39289411e+01, 7.39986386e+01,
7.40000000e+01, 7.40000000e+01, 7.40000000e+01,
7.40000000e+01, 7.40000000e+01, 7.40000000e+01};
int z = 8;
Dataset O = XPDFElementalFormFactors.sofx(z, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(O, Oexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
assertTrue("Error in oxygen form factor too high", accuracy < accuracyTarget*z);
z = 14;
Dataset Si = XPDFElementalFormFactors.sofx(14, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(Si, Siexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
assertTrue("Error in silicon form factor too high", accuracy < accuracyTarget*z);
z = 58;
Dataset Ce = XPDFElementalFormFactors.sofx(58, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(Ce, Ceexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
assertTrue("Error in cerium form factor too high", accuracy < accuracyTarget*z);
z = 74;
Dataset W = XPDFElementalFormFactors.sofx(74, DatasetFactory.createFromObject(xValues()));
difference = Maths.subtract(W, Wexp);
accuracy = Math.sqrt((double) Maths.square(difference).max());
assertTrue("Error in tungsten form factor too high", accuracy < accuracyTarget*74);
}
public double[] xValues() {
double[] xes = {5e-3, 1e-2, 1.5e-2, 2e-2, 2.5e-2, 3e-2, 4e-2, 5e-2, 7e-2, 9e-2,
1e-1, 1.25e-1, 1.5e-1, 1.75e-1, 2e-1, 2.5e-1, 3e-1, 4e-1, 5e-1, 6e-1, 7e-1, 8e-1, 9e-1,
1.0, 1.25, 1.50, 2.0, 2.5, 3.0, 3.5, 4.0, 5.0, 6.0, 7.0, 8.0,
10.0, 15.0, 2e1, 5e1, 8e1, 1e2, 1e3, 1e6, 1e9};
return xes;
}
public void testXraylibValues() {
double[] xes = xValues();
Dataset Of = XPDFElementalFormFactors.fofx(8, DatasetFactory.createFromObject(xes));
Dataset Os = XPDFElementalFormFactors.sofx(8, DatasetFactory.createFromObject(xes));
double[] Oflib = new double[xes.length];
double[] Oslib = new double[xes.length];
for (int i = 1; i < xes.length; i++) {
Oflib[i] = Xraylib.FF_Rayl(8, xes[i]);
Oslib[i] = Xraylib.SF_Compt(8, xes[i]);
}
double maxError = 1e-3;
assertTrue(Of.getDouble(10)/Oflib[10]-1 < maxError);
assertTrue(Os.getDouble(10)/Oslib[10]-1 < maxError);
}
}