ShakePSD: automatic phase solver covering heavy-atom methods and direct methods for Windows PCs.
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| Title: | ShakePSD: automatic phase solver covering heavy-atom methods and direct methods for Windows PCs. |
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| Authors: | Okada, Sachiko, Okada, Kenji |
| Source: | Journal of Applied Crystallography. Apr2000, Vol. 33 Issue 2, p406. 9p. |
| Subjects: | Patterson function, Crystallography software, Atoms |
| Abstract: | A new computer program, ShakePSD (filtering using the Patterson function search procedures and direct methods), has been developed to solve the structures of organic compounds automatically on personal computers (PCs) operating under Windows. ShakePSD is a single program that can discriminate whether a heavy-atom is included or not and can employ heavy-atom methods (Patterson and search tot all remaining atoms) or direct methods (tangent formula and/or minimal function). A new subroutine, MINIMAL, adopts the Karle recycling method based on the theory. The input data are cell constants, space group, number of atoms with atomic types and observed structure factors F[sub D](h). Compared to the TANGENT produced (employing the tangent formula). MINIMAL is able to obtain the same or a larger number of atoms in a run set and the number of run sets is distinctly larger in a Single computer execution. MINIMAL is a powerful procedure, but it takes a considerable amount of processing time on a Windows PC. The output is in the form of two-dimensional projection diagrams of the molecules in a unit cell. ShakePSD is an automatic general phase solver, being able to handle both heavy-atom methods and direct methods within a single program, and determines, with certainty, molecular fragments. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Links: – Type: pdflink Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 5903125 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: ShakePSD: automatic phase solver covering heavy-atom methods and direct methods for Windows PCs. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Okada%2C+Sachiko%22">Okada, Sachiko</searchLink><br /><searchLink fieldCode="AR" term="%22Okada%2C+Kenji%22">Okada, Kenji</searchLink> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Applied+Crystallography%22">Journal of Applied Crystallography</searchLink>. Apr2000, Vol. 33 Issue 2, p406. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Patterson+function%22">Patterson function</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallography+software%22">Crystallography software</searchLink><br /><searchLink fieldCode="DE" term="%22Atoms%22">Atoms</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: A new computer program, ShakePSD (filtering using the Patterson function search procedures and direct methods), has been developed to solve the structures of organic compounds automatically on personal computers (PCs) operating under Windows. ShakePSD is a single program that can discriminate whether a heavy-atom is included or not and can employ heavy-atom methods (Patterson and search tot all remaining atoms) or direct methods (tangent formula and/or minimal function). A new subroutine, MINIMAL, adopts the Karle recycling method based on the theory. The input data are cell constants, space group, number of atoms with atomic types and observed structure factors F[sub D](h). Compared to the TANGENT produced (employing the tangent formula). MINIMAL is able to obtain the same or a larger number of atoms in a run set and the number of run sets is distinctly larger in a Single computer execution. MINIMAL is a powerful procedure, but it takes a considerable amount of processing time on a Windows PC. The output is in the form of two-dimensional projection diagrams of the molecules in a unit cell. ShakePSD is an automatic general phase solver, being able to handle both heavy-atom methods and direct methods within a single program, and determines, with certainty, molecular fragments. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1107/S0021889899015058 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 406 Subjects: – SubjectFull: Patterson function Type: general – SubjectFull: Crystallography software Type: general – SubjectFull: Atoms Type: general Titles: – TitleFull: ShakePSD: automatic phase solver covering heavy-atom methods and direct methods for Windows PCs. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Okada, Sachiko – PersonEntity: Name: NameFull: Okada, Kenji IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 04 Text: Apr2000 Type: published Y: 2000 Identifiers: – Type: issn-print Value: 00218898 Numbering: – Type: volume Value: 33 – Type: issue Value: 2 Titles: – TitleFull: Journal of Applied Crystallography Type: main |
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