41 lines
1.1 KiB
C
41 lines
1.1 KiB
C
/**
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* This is a library for calculating UB matrices for four circle diffraction.
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* The algorithm and setting definitions is from:
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* Busing & Levy, Acta Cryst. (1967), 22, 457ff
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*
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* This initial version only supports the calculation of the UB matrix from
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* cell constants and two reflections.
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*
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* Mark Koennecke, march 2005
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*/
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#ifndef SICSUBFOUR
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#define SICSUBFOUR
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#include <stdio.h>
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#include "matrix/matrix.h"
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#include "cell.h"
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/**
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* error codes: also see cell.h
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*/
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#define UBNOMEMORY -200
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/**
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* a reflection data structure holding the indices h,k,l and
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* the magic four circle angles two_theta, om, chi and phi.
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*/
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typedef struct{
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double h,k,l;
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double s2t,om,chi,phi;
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}reflection;
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/**
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* calculate a UB matrix from cell constants and two reflections
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* @param direct The direct cell constants
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* @param r1 The first reflection.
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* @param r2 The second reflection.
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* @param errCode an error indicator if things go wrong.
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* @return The resulting UB matrix or NULL on errors
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*/
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MATRIX calcUBFromCellAndReflections(lattice direct, reflection r1, reflection r2, int *errCode);
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#endif
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