51a60375d6
SKIPPED: psi/dornier2.c psi/ecbdriv.c psi/el734hp.c psi/libpsi.a psi/make_gen psi/makefile_linux psi/pimotor.c psi/pipiezo.c psi/sinqhttp.c psi/tcpdornier.c psi/velodornier.c
117 lines
4.3 KiB
C
117 lines
4.3 KiB
C
/**
|
|
* This is a library for calculating UB matrices for four circle diffraction.
|
|
* The algorithm and setting definitions is from:
|
|
* Busing & Levy, Acta Cryst. (1967), 22, 457ff
|
|
*
|
|
* Implemented:
|
|
* - UB from cell cell constants and two reflections.
|
|
* - UB from three reflections
|
|
* - Brute force index search
|
|
*
|
|
* Mark Koennecke, March 2005
|
|
*
|
|
* Added some general crystallographic calculations and stuff for conus scans
|
|
*
|
|
* Mark Koennecke, March 2006
|
|
*/
|
|
#ifndef SICSUBFOUR
|
|
#define SICSUBFOUR
|
|
|
|
#include <stdio.h>
|
|
#include "matrix/matrix.h"
|
|
#include "cell.h"
|
|
|
|
/**
|
|
* error codes: also see cell.h
|
|
*/
|
|
#define UBNOMEMORY -200
|
|
#define INVALID_LAMBDA -201
|
|
#define NOTRIGHTHANDED -202
|
|
/**
|
|
* a reflection data structure holding the indices h,k,l and
|
|
* the magic four circle angles two_theta, om, chi and phi.
|
|
*/
|
|
typedef struct{
|
|
double h,k,l;
|
|
double s2t,om,chi,phi;
|
|
}reflection;
|
|
/**
|
|
* calculate a UB matrix from cell constants and two reflections
|
|
* @param direct The direct cell constants
|
|
* @param r1 The first reflection.
|
|
* @param r2 The second reflection.
|
|
* @param errCode an error indicator if things go wrong.
|
|
* @return The resulting UB matrix or NULL on errors
|
|
*/
|
|
MATRIX calcUBFromCellAndReflections(lattice direct, reflection r1, reflection r2, int *errCode);
|
|
/**
|
|
* calculate the UB matrix from three reflections. The three reflections must not be
|
|
* coplanar and must reflect a right handed
|
|
* @param r1 The first reflection
|
|
* @param r2 The second reflection
|
|
* @param r3 The third reflection.
|
|
* @param errCode a code indictang errors which happened.
|
|
* @return A UB matrix on success or NULL on errors. Then errcode will indicate
|
|
* the type of teh error.
|
|
*/
|
|
MATRIX calcUBFromThreeReflections(reflection r1, reflection r2, reflection r3,
|
|
double lambda, int *errCode);
|
|
/**
|
|
* a data structure holding an indexing suggestion
|
|
*/
|
|
typedef struct {
|
|
double h, k, l; /* suggested index */
|
|
double t2obs, t2calc, t2diff; /* 2 theta observed and calculated and the difference */
|
|
}refIndex, *prefIndex;
|
|
/**
|
|
* search for possible indexes matching the two theta value given. This is a brute force search
|
|
* @param direct The lattice constants of the crystal
|
|
* @param lambda The wavelength used
|
|
* @param two_theta The two theta value of the reflection
|
|
* @param max_deviation maximum allowed diviation of calculated two thetas from tw-Theta given
|
|
* @param limit Index limit for the search
|
|
* @param index Preallocated array for storing index suggestions. The procedure will
|
|
* sort the entries in this array according to the difference in two theta
|
|
* @param maxIndex The number of entries allowed for index.
|
|
* @return The number of indexes in index or a negative error code when an error
|
|
* occurs.
|
|
*/
|
|
int searchIndex(lattice direct, double lambda, double two_theta, double max_deviation,
|
|
int limit, refIndex index[], int maxIndex);
|
|
/**
|
|
* calculate the angle between two reflections, given their miller indices
|
|
* @param B The B metric matrix
|
|
* @param r1 first reflection
|
|
* @param r2 second reflection
|
|
* @return angle between reflections
|
|
*/
|
|
double angleBetweenReflections(MATRIX B, reflection r1, reflection r2);
|
|
/**
|
|
* calculate the length of the scattering vector belonging to r
|
|
* @param B The B metric matrix to use
|
|
* @param r The reflction for wihic to calculate
|
|
* @return The length of the scattering vector
|
|
*/
|
|
double scatteringVectorLength(MATRIX B, reflection r);
|
|
/**
|
|
* build the conversion MATRIX from the Busing Levy psi system (z = UB*h)
|
|
* to the coordinate system of a given center reflection for a cone
|
|
* @param r The reflection around which the cone is situated
|
|
* @param lambda The wavelength
|
|
* @return A sutiable conversion matrix or NULL in case of errors
|
|
*/
|
|
MATRIX makeInstToConeVectorMatrix(reflection r, double lambda);
|
|
/**
|
|
* calculate a scattering vector on a cone around a given reflection at a
|
|
* specified cone rotation angle and a cone opening angle. The center
|
|
* reflection of the cone is hidden in the conversion matrix.
|
|
* @param openingAngle The opening angle of the cone
|
|
* @param coneAngle The angle on the cone
|
|
* @param coneToPsi The matrix for the conversion from the cone coordinate
|
|
* system to the psi instrument coordinate system.
|
|
* @return a scattering vector on the cone
|
|
*/
|
|
MATRIX calcConeVector(double openingAngle, double coneAngle,
|
|
double length, MATRIX coneToPsi);
|
|
#endif
|