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Updating direct methods
Author(s) -
Giacovazzo Carmelo
Publication year - 2019
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273318016443
Subject(s) - joint probability distribution , invariant (physics) , conditional probability , phaser , conditional probability distribution , computer science , algorithm , direct methods , probability distribution , mathematics , feature (linguistics) , marginal distribution , statistical physics , statistics , random variable , physics , optics , linguistics , philosophy , nuclear magnetic resonance , mathematical physics
The standard method of joint probability distribution functions, so crucial for the development of direct methods, has been revisited and updated. It consists of three steps: identification of the reflections which may contribute to the estimation of a given structure invariant or seminvariant, calculation of the corresponding joint probability distribution, and derivation of the conditional distribution of the invariant or seminvariant phase given the values of some diffracted amplitudes. In this article the conditional distributions are derived directly without passing through the second step. A good feature of direct methods is that they may work in the absence of any prior information: that is also their weakness. Different types of prior information have been taken into consideration: interatomic distances, interatomic vectors, Patterson peaks, structural model. The method of directly deriving the conditional distributions has been applied to those cases. Some new formulas have been obtained estimating two‐, three‐ and four‐phase invariants. Special attention has been dedicated to the practical aspects of the new formulas, in order to simplify their possible use in direct phasing procedures.