Changes between Version 1 and Version 2 of LatticeComputations
 Timestamp:
 Jul 5, 2010 6:34:58 PM (11 years ago)
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LatticeComputations
v1 v2 9 9 The unit cell is specified as a tuple of 6 values, corresponding to a, b, c in angstroms and alpha, beta and gamma as angles in degrees. Also used for these computations are the real and reciprocal lattice metric tensor (g and G, respectively) which are 3x3 tensors. Also used is an "A" tensor, which is closely related to the G tensor and is used to compute dspacings from h,k,l values 10 10 11 D^2^ = ''h''^2^*A(1) + ''k''^2^*A(2) + ''l''^2^*A(3) + ''h''*''k''*A(4) + ''h''*''l''*A(5) + ''k''*''l''*A(6)11 1/D^2^ = ''h''^2^*A(1) + ''k''^2^*A(2) + ''l''^2^*A(3) + ''h''*''k''*A(4) + ''h''*''l''*A(5) + ''k''*''l''*A(6) 12 12 13 13 Somewhat confusingly, A and B are used to define a pair of 3x3 transformation matrices, where A*x converts Cartesian coordinates x into fractional ones and B does the inverse transform.