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1 edition of XTAL system of crystallographic programs found in the catalog.

XTAL system of crystallographic programs

XTAL system of crystallographic programs

user"s pocket manual.

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  • 11 Currently reading

Published by UMRCC in Manchester .
Written in English


Edition Notes

SeriesNAT -- 644
ContributionsUniversity of Manchester. Regional Computer Centre.
ID Numbers
Open LibraryOL14165282M

IceX Menu-driven program to operate a two-circle diffractometer from a PC using parallel port for stepper motor driving and serial port for counter communication. The commands allow the user to control the diffractometer and collect the data. The program is supported by a data analysis program, IcePLOT which is especially written for the analysis of arm-zero measurements during a line-up.   This project is concerned with the production of crystallographic computer codes for the solution and refinement of macromolecular crystal structures. The computer programs are being prepared within the context of an existing suite of crystallographic computer programs called 'XTAL'.

Normal combined crystallographic and energy minimization refinement usually consists of refinement with the input lines. CEDAR. mode xtal model. weight 1 1 4 1 0 0. refine 4. In this case the crystallographic shifts are weighted times the default weight. Authors: George Davenport, Syd Hall and Wolfgang Dreissig Contact: Syd Hall, Crystallography Centre, University of Western Australia, Nedlands , Australia ORTEP produces, when used in conjunction with PLOTX, crystal structure illustrations suitable for is an improved fversion of the ORTEP2 program (Johnson, ) with a wide range of automatic options.

The atomic scattering factors were those of the XTAL system (13); anomalous dispersion factors were taken from the "International Tables for X-Ray Crystallography" ). The final val- ues of RF are included in Table I. Results and Discussion It was confirmed that 2//-WS2 and WSe; are isotypic with 2//-MoS2 (3, 4), with space group P6}/ by: Associated with each plane is its is the distance between successive, parallel planes of atoms. In particular, it is the distance between the planes described by xh + yk + zl = 0 and xh + yk + zl = 1. The equation, xh + yk + zl = 1, implies that the first plane from the origin, with indices (hkl), intercepts the crystallographic axes at a/h, b/k and c/l.


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XTAL system of crystallographic programs Download PDF EPUB FB2

The Gnu Xtal System is a reasonably comprehensive, modular suite of software oriented primarily towards small molecule crystallography (with a smattering of powder and charge density work). The software documented herein is directly descended from the Xtal System (with only a minor name change) and thereby from the original XRAY76 suite.

Blanc, E.; Schwarzenbach, D. XTAL System of Crystallographic Programs (Programs LSABS, LSRES, LSLS)Author: E. Blanc, D. Schwarzenbach. THE XTAL SYSTEM OF CRYSTALLOGRAPHIC PROGRAMS: PROGRAMMER'S MANUAL. Author(s): Hall, S.R. et al. Main Content Metrics Author & Article Info. Main Content.

Download PDF to View View Larger. Thumbnails Document Outline Attachments. Previous. Next. Highlight all Author: S.R. Hall. THE XTAL SYSTEM OF CRYSTALLOGRAPHIC PROGRAMS: PROGRAMMER'S MANUAL.

By S.R. Hall. Topics: General and MiscellaneousAuthor: S.R. Hall. XTAL System of Crystallographic Programs (Programs LSABS, LSRES, LSLS) By E.

Blanc and D. XTAL system of crystallographic programs book Publisher: Universities of Maryland and Western AustraliaAuthor: E. Blanc and D. Schwarzenbach. We got the funds to buy a computer, the so-called "Rocky", a complete computer system of the VAX/ series with a "monstrous" MB disk on which, in addition to the operating system, we had to allocate the entire crystallographic computing system in addition to the diffraction data for each user.

the xtal system of crystallographic programs: programmer's manual By S.R. Hall Topics: General and MiscellaneousAuthor: S.R. Hall. the hypertext book "Crystallographic Space Group Diagrams and Tables" a pdf copy of volume A in its edition of the International Tables for X-ray Crystallography the Bilbao crystallographic server, which is an excellent tool for the management of symmetry in crystallography, and/or.

Macromolecular Crystallographic Software Links CCP4 CNS Phenix Eden crystallography Coot O Macros for O Uppsala Software Factory PyMOL Home Page SHARP Mosflm Other Useful Crystallography Links Crystallography on OS X X-ray Absorption edges The Protein Data Bank (PDB) Molecular Movies data base Nucleic Acid Databank International Tables CCP4.

XPow is a program that plots theoretical diffraction patterns of crystalline materials in a Win95/98/NT enviroment. It reads datafiles with extension *.pow as well as the *.amc files from the American Mineralogist Crystal Structure Database.

The XPow software is now packaged with the XtalDraw software and they are downloaded together. The Gnu Xtal System is a modular suite of software oriented primarily towards small-molecule crystallography, but which also covers some powder diffraction and charge-density work.

Distribution. current version (Sourceforge web site) If you wish to install and use this software you should download the most up-to-date version from the above Web site.

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.

The Xtal System is a comprehensive suite of small molecule structural solution, refinement and analysis software, supporting both X-ray, neutron and electron diffraction data. It runs on both Unix and MS Win32 platforms and uses tcl/tk ing System: Windows, BSD, Linux.

XTAL: a program system for crystallographic calculations XTAL: a program system for crystallographic calculations Stewart, J. M.; Hall, S. The full text for this article, hosted atis unavailable due to technical difficulties. Xtal system of crystallographic software The International Union of Crystallography is a non-profit scientific union serving the world-wide interests of crystallographers and other scientists employing crystallographic methods.

Known Software. Additions and corrections welcome Also refer to Auto-Mirror/Suite and Tutorials for Single Crystal Suites that link many of these programs together at the click of a button: E.g., WinGX, ORTEX, Platon/System S, Crystals, etc. crystallography, tutorial, cristalografia, cristalografa, rayos-X, rayos X, X-rays, difraccin, difraccion, diffraction, estructura, structure, molculas, molecules.

The General Structure Analysis System (GSAS) is a software package to fit structural models to x-ray and neutron diffraction data. It can be used with both single-crystal and powder diffraction data (Rietveld analysis).

EXPGUI is a Graphical user interface to GSAS. Both are distributed here as a. Taking a straightforward, logical approach that emphasizes symmetry and crystal relationships, Foundations of Crystallography with Computer Applications, Second Edition provides a thorough explanation of the topic for students studying the solid state in chemistry, physics, materials science, geological sciences, and engineering.

It is also written for scientists who want to teach by: This project is concerned with the production of crystallographic computer codes for the solution and refinement of macromolecular crystal structures. The computer programs are being prepared within the context of an existing suite of crystallographic computer programs called XTAL.

Examples of such re- strictions are shown in Table 1, a page from the NRCC publication: The XTAL System of Crys- tallographic Programs: Programmer s manual [11].

This manual was written to provide a basis for a library of crystallographic programs. The method could, of course, be applied to any discipline; it is not unique to by: 5.CIFIO Description. CIFIO is the primary CIF input and output program in the Xtal System and provides for global data exchange and machine-readable publication submission.

CIFIO also creates and reads an Xtal archive file which is a CIF-like ASCII replica of an Xtal binary file. Distribution and status See Xtal. Language and platform.The translations that describe the periodicity in crystals can be expressed as a linear combination of three basic translations, not coplanar, ie independent, known as reticular or lattice axes (or unit cell axes).

These axes define a parallelogram (in 2 dimensions), or a parallelepiped (in 3 dimensions) known as a unit cell (or elementary cell). This elementary area (in 2-dimensional cases.