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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
--------------------------------------------------------------------

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