TY - JOUR
T1 - INSTAT
T2 - A program for computing non-ideal probability density functions of |E|
AU - Shmueli, Uri
PY - 2013/10
Y1 - 2013/10
N2 - The purpose of this program is to evaluate probability density functions (p.d.f.s) of the magnitude of the normalized structure factor |E| for the space groups of the triclinic, monoclinic and orthorhombic systems, and for any chemical composition of the asymmetric unit, assuming that the atoms are located in general positions. The p.d.f.s are computed by the Fourier and Fourier-Bessel methods [see e.g. Shmueli (2012). J. Appl. Cryst. 45, 389-392]. The p.d.f.s evaluated are scaled together with the histogram of observed |E| values and discrepancy criteria are computed. In addition to the above non-ideal p.d.f.s, the ideal p.d.f.s [Wilson (1949). J. Appl. Cryst. 2, 318-321] are also computed and prepared for comparison with an experimental histogram.
AB - The purpose of this program is to evaluate probability density functions (p.d.f.s) of the magnitude of the normalized structure factor |E| for the space groups of the triclinic, monoclinic and orthorhombic systems, and for any chemical composition of the asymmetric unit, assuming that the atoms are located in general positions. The p.d.f.s are computed by the Fourier and Fourier-Bessel methods [see e.g. Shmueli (2012). J. Appl. Cryst. 45, 389-392]. The p.d.f.s evaluated are scaled together with the histogram of observed |E| values and discrepancy criteria are computed. In addition to the above non-ideal p.d.f.s, the ideal p.d.f.s [Wilson (1949). J. Appl. Cryst. 2, 318-321] are also computed and prepared for comparison with an experimental histogram.
KW - INSTAT
KW - computer programs
KW - probability density functions
UR - http://www.scopus.com/inward/record.url?scp=84884565808&partnerID=8YFLogxK
U2 - 10.1107/S0021889813021390
DO - 10.1107/S0021889813021390
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:84884565808
SN - 0021-8898
VL - 46
SP - 1521
EP - 1522
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
IS - 5
ER -