xrayutilities: a versatile tool for reciprocal space conversion of scattering data recorded with linear and area detectors.
xrayutilities: a versatile tool for reciprocal space conversion of scattering data recorded with linear and area detectors.
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DOI：
10.1107/s0021889813017214
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发表时间：
2013-08-01
影响因子：
6.1
通讯作者：
Stangl J
中科院分区：
文献类型：
--
作者：
Kriegner D;Wintersberger E;Stangl J
线性和面积检测器的倒易空间转换算法在开源Python包中实现。提出了将线性和面阵探测器在不同散射几何条件下的散射数据转换为倒易空间坐标的一般算法。这些算法适用于任何测角仪配置，包括流行的四圆，六圆和卡帕测角仪。避免了常用近似的使用，因此该算法也适用于小样本检测器距离的大型检测器。给出了一种确定必要的探测器参数的方法，包括大多数被忽略的失调。这些算法是在一个免费的开源软件包中实现的。
Algorithms for the reciprocal space conversion of linear and area detectors are implemented in an open-source Python package. General algorithms to convert scattering data of linear and area detectors recorded in various scattering geometries to reciprocal space coordinates are presented. These algorithms work for any goniometer configuration including popular four-circle, six-circle and kappa goniometers. The use of commonly employed approximations is avoided and therefore the algorithms work also for large detectors at small sample–detector distances. A recipe for determining the necessary detector parameters including mostly ignored misalignments is given. The algorithms are implemented in a freely available open-source package.