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A simplex optimization method for the precise determination of symmetry‐constrained lattice constants from diffractometer data
Author(s) -
Weinrach J. B.,
Bennett D. W.
Publication year - 1991
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889890010718
Subject(s) - pascal (unit) , fortran , simplex , simplex algorithm , powder diffractometer , lagrange multiplier , diffractometer , rectangle , lattice (music) , iterative method , algorithm , computer science , mathematics , mathematical optimization , physics , diffraction , geometry , optics , linear programming , scanning electron microscope , acoustics , programming language , operating system
A method for the determination of a symmetry‐constrained least‐squares orientation matrix and unit cell is described. The method retains the simplicity of early iterative techniques since it avoids the use of cumbersome constraining equations resulting from the application of Lagrange multipliers, yet it does not require the evaluation of numerical derivatives. The straightforward nature of simplex optimization makes the algorithm extremely easy to program in Fortran, Pascal and Basic.