« Understanding Mistakes | Home | Diffraction, Caustics and Null Hypotheses »
March 4, 2009
Introducing: The Triclinator
You can only imagine how much I needed to write a program to do the following:
You gave me these measurements: -------------------------------------------------------------- h1 k1 l1 h2 k2 l2 Spacing Angle ESD -------------------------------------------------------------- 1 0 0 - - - 0.79900 - +/- 0.04000 nm 0 1 0 - - - 0.54800 - +/- 0.03000 nm 0 0 1 - - - 0.47500 - +/- 0.02000 nm 0 1 1 - - - 0.37600 - +/- 0.02000 nm 1 0 0 0 1 0 - 90.50000 +/- 0.30000 deg 1 0 0 0 0 1 - 95.80000 +/- 0.30000 deg 1 0 0 0 1 1 - 95.86000 +/- 0.30000 deg -------------------------------------------------------------- Iterating... --------------------------------------------------------- Itn a b c alpha beta gamma --------------------------------------------------------- 0 0.82100 0.49300 0.58500 90.00000 94.70000 90.00000 success 1 0.70848 0.58101 0.30065 89.78806 95.38217 89.82747 success 2 0.67458 0.48830 0.44046 89.36372 95.96973 89.38617 success 3 0.79505 0.54190 0.47809 89.43948 95.94105 89.55228 success 4 0.80376 0.55035 0.47971 89.44351 95.92759 89.55922 success 5 0.80385 0.55037 0.47977 89.44352 95.92762 89.55927 success 6 0.80385 0.55037 0.47977 89.44352 95.92762 89.55927 --------------------------------------------------------- Final status = success chisq/dof = 0.00138664 / 1 = 0.00138664 I think the unit cell is: a = 0.80385 +/- 0.04538 b = 0.55037 +/- 0.02869 c = 0.47977 +/- 0.02284 alpha = 89.44352 +/- 0.11985 beta = 95.92762 +/- 0.24502 gamma = 89.55927 +/- 0.25949 Your measurements when calculated with my cell are: -------------------------------------------------------------------- h1 k1 l1 h2 k2 l2 Spacing Angle Deviation -------------------------------------------------------------------- 1 0 0 - - - 0.79900 - -0.00000 (0.000%) nm 0 1 0 - - - 0.54800 - -0.00000 (0.000%) nm 0 0 1 - - - 0.47499 - -0.00001 (0.001%) nm 0 1 1 - - - 0.37601 - +0.00001 (0.002%) nm 1 0 0 0 1 0 - 90.80437 +0.30437 (0.336%) deg 1 0 0 0 0 1 - 96.14916 +0.34916 (0.364%) deg 1 0 0 0 1 1 - 95.41835 -0.44165 (0.461%) deg --------------------------------------------------------------------
Leave a comment