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/*
* basis.c
*
* Handle basis structures
*
* (c) 2007 Thomas White <taw27@cam.ac.uk>
*
* dtr - Diffraction Tomography Reconstruction
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <math.h>
#include "reflections.h"
#include "basis.h"
double basis_efom(ReflectionList *reflectionlist, Basis *basis) {
int n_indexed, n_counted;
Reflection *cur;
cur = reflectionlist->reflections;
n_indexed = 0;
n_counted = 0;
while ( cur ) {
if ( cur->type == REFLECTION_NORMAL ) {
/* Can this basis "approximately" account for this reflection? */
double det;
double a11, a12, a13, a21, a22, a23, a31, a32, a33;
double h, k, l;
/* Set up the coordinate transform from hkl to xyz */
a11 = basis->a.x; a12 = basis->a.y; a13 = basis->a.z;
a21 = basis->b.x; a22 = basis->b.y; a23 = basis->b.z;
a31 = basis->c.x; a32 = basis->c.y; a33 = basis->c.z;
/* Invert the matrix to get hkl from xyz */
det = a11*(a22*a33 - a23*a32) - a12*(a21*a33 - a23*a31) + a13*(a21*a32 - a22*a31);
h = ((a22*a33-a23*a32)*cur->x + (a23*a31-a21*a33)*cur->y + (a21*a32-a22*a31)*cur->z) / det;
k = ((a13*a32-a12*a33)*cur->x + (a11*a33-a13*a31)*cur->y + (a12*a31-a11*a32)*cur->z) / det;
l = ((a12*a23-a13*a22)*cur->x + (a13*a21-a11*a23)*cur->y + (a11*a22-a12*a21)*cur->z) / det;
/* Calculate the deviations in terms of |a|, |b| and |c| */
h = fabs(h); k = fabs(k); l = fabs(l);
h -= floor(h); k -= floor(k); l -= floor(l);
if ( h == 1.0 ) h = 0.0;
if ( k == 1.0 ) k = 0.0;
if ( l == 1.0 ) l = 0.0;
/* Define "approximately" here. Circle in basis space becomes an ellipsoid in reciprocal space */
if ( h*h + k*k + l*l <= 0.1*0.1*0.1 ) n_indexed++;
n_counted++;
}
cur = cur->next;
}
return (double)n_indexed / n_counted;
}
Basis basis_add(Basis u, Basis v) {
Basis ans;
ans.a.x = u.a.x + v.a.x; ans.a.y = u.a.y + v.a.y; ans.a.z = u.a.z + v.a.z;
ans.b.x = u.b.x + v.b.x; ans.b.y = u.b.y + v.b.y; ans.b.z = u.b.z + v.b.z;
ans.c.x = u.c.x + v.c.x; ans.c.y = u.c.y + v.c.y; ans.c.z = u.c.z + v.c.z;
return ans;
}
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