Table of Contents

System

System command lines

Examples of System Commands

Program initiation lines

Program data lines

ABSORB

Application

Crystal Descriptions

Diffractometer Description

Plot Of Crystal Shape

File Assignments

Examples

References

ADDATM

Calculations Performed

Atoms In Special Positions

File Assignments

Example

References

ADDPAT

Description

File assignments

Data Formats

Examples

ADDREF

Overview

Calculations Performed

File Assignments

Examples

References

ATABLE

File Assignments

BAYEST

Introduction

Intensity Measurements And Bayes Theorem

The Wilson Parameter (S)

Input Output

File Assignments

Example

References

BONDAT

Calculations Performed

Calculation Types

General Information

File Assignments

Examples

BONDLA

Atom Connectivity

Printed Output

Line File Output

File Assignments

Examples

BUNYIP

File Assignments

Examples

References

CBAZA

Operation

References

CHARGE

Hirshfeld Partitioning

Density And Potential Profiles

Density, Distances And Errors

File Assignments

Examples

References

CIFIO

Purpose

CIF Input

CIF Output

arcFile Output

arcFile Input

cifreqcustomization

File Assignments

Examples

CIFENT

CONTRS

Introduction

Layer Input

Specification Of Levels

Search For Points On The Contour

Chaining Of The Points

Drawing Of The Curves

Types Of Lines Drawn

Border And Mesh Points

Atoms In The Vicinity Of The Map

Printed Output

Monochrome Graphics Output

Colour Graphics Output

File Assignments

Examples

References

CREDUC

Cell Reduction

Twin-Law Evaluation

File Assignments

Example

References

CRILSQ

Introduction

Calculations Performed

General Structure Parameters

Atom Specific Parameters

Blocking

Invariant Parameters

Dependent Parameters

Riding Atom Model

Twin Refinement

Final notes

CRISP

Solution Method

Control options

Caveats

File Assignments

CRYLSQ

Calculations Performed

General Structure Parameters

Atom Specific Parameters

Solution Of The Normal Equations

Estimated Standard Deviations

Blocking

Invariant Parameters

Dependent Parameters

Rigid Groups And Identical Molecules

Restrained Parameters

Weighting

Partial Shift Factor

Reflection Classification

Scattering Factors

Space Group Symmetry

Fixed Atom Contribution

Initial Refinement

Derivatives

File Assignments

Examples

References

DIFDAT

Overview

Input diffractometer modes

Derived intensity values

Treatment Of Standards

Calculation Of Sigmas

Reflection Codes (Rcodes)

Data Lines

Scale Factors

Output Data

File Assignments

Examples

References

DYNAMO

Process

Calculation Performed

File Assignments

Example

References

EXPAND

Calculation Performed

File Assignments

Example

FC

Calculation Performed

File Assignments

Example

References

FOURR

Shaded And Packed Printed Output

Limits Of The Transform

Summation Order

Coefficients Used In Summations

Explicit Definition Of Fourier Coefficients

Output

Limits Of Resolution

The F(0,0,0) Term

File Assignments

Examples

References

GENEV

Introduction

Treatment Of Weak Data

Application Of Scaling Options

Choice Of Expectation Values

Inflection-point least-squares

Estimation Of |E(hkl)| Errors

BDF Output Of Genev Items

Some Normalization Tips

File Assignments

Examples

References

GENSIN

Introduction

Application Of Group Structure Factors

Origin And Enantiomorph Definition

Notes On GENSIN Parameters

File Assignments

Examples

References

GENTAN

Tangent Formula

Starting the tangent process

Tangent phase extension and refinement

Weighting

Identifying the correct phase set

Rejection Of Phase Sets

Automatic Termination

Application Of Partial Structure Data

File Assignments

Examples

References

GIP

Overview

General functionality

General control button function

Known shortcomings

References

LATCON

Systematic Errors

File Assignments

References

LISTFC

Description

Control Lines

File Assignments

Examples

LSABS

Overview

Methods of Absorption Correction

Analytical method

Gaussian grid integration

The Linear Absorption Coefficient μ

Input and Output Data Specification

File Assignments

Examples

References

LSLS

Calculations Performed

General Parameters

Scale Factor(s)

Crystal Shape Parameters

Extinction

Twinning parameter(s)

Dispersion and Neutron-Scattering-Factor Parameters

Overall Displacement Parameter

Atomic Parameters

Invariant Parameters

Constrained Parameters

Restraints

Weights

Reflection Classification

R-Factors

File Assignments

Examples

References

LSQPL

Calculations Performed

Choice of Method

File Assignments

Example

References

LSRES

Calculations Performed

File Assignments

Examples

MAPLST

Purpose

File Assignments

Example

MAPXCH

Purpose

Using Wien2k data

Using ABINIT data

Using VALRAY data

Using XD data

File Assignments

Examples

MODEL

Clusters And Subclusters

Search Parameters

Selecting The Best Model

Output Information

File Assignments

Examples

MODHKL

Description

Global HKL Options

File Assignments

Examples

NEWCEL

Description

File Assignments

NEWMAN

Introduction

Plot Information

File Assignments

Examples

References

ORTEP

Modes Of Operation

Automatic Mode

Semi-automatic Mode

Manual Mode

Terminology And Definitions

File Assignments

Examples

References

OUTSRC

Purpose

File Assignments

Examples

PARTN

Hirshfeld Partitioning

Density And Potential Profiles

Program Requirements

Contribution Distances

File Assignments

Examples

References

PATSEE

Introduction

Preparation of the Search

ROTATE- Rotation Search

TRANSL- Translation Search

Combined Solutions

Summary

File Assignments

Example

PEKPIK

Algorithm

File Assignments

Examples

PIG

Description

Interactive Controls

Sort modes

File Assignments

Examples

PLOTX

Function

Scaling And Centring

Colour Graphics

Postscript output

XFIG3.2 output

File Assignments

Examples

POWGEN

Overview

File Assignments

Examples

PREABS

Overview

General control functionality

Known shortcomings

File Assignments

References

PREPUB

Description

Examples

PREVUE

Description

File assignments

REFCAL

Overview

Data Input, Requirements and Transformations

Treatment of Reference Reflections

Calculation and application of scale factors

Calculation and application of instability constants

Reflection Status Codes (rcodes)

Derivation of Intensities and "Observed" Structure Factors

Lorentz-Polarization Factors

Atomic Scattering Factor Interpolation

Symmetry Reinforcement Factor

Examples

References

REFM90

Introduction

Description

File Assignments

Examples

REGFE

Introduction

Standard Deviation Calculation

Atom Connectivity

plane, lineand atomLines

File Assignments

Examples

References

REGWT

Introduction

Normal Weighting Schemes

Estimation Of Weighting Modifications

File Assignments

Examples

RFOURR

Purpose

Grid Restrictions

Sort Order Of Map And Data

Symmetry Considerations And Algorithm

Control Of Input & Output Items

File Assignments

Examples

References

RIGBOD

Calculations Performed

File Assignments

Example

References

RMAP

Introduction

Algorithm

Data Required

File Assignments

Example

RSCAN

Program Calculations

File Assignments

References

SCATOM

Overview

Purpose

Implementation

Examples

SHAPE

Overview

Improving the interpretability of the patterson map

Patterson superposition methods

The symmetry minimum function, automatically evaluating harker vectors

The image seeking minimum function, automatically evaluating cross-vectors

Hints

File Assignments

Example

References

SHELIN

Recent Modifications

Shelx Commands And Data

Function

File Assignments

Example

SIMPEL

The Algorithm

Step 1. Convergence Procedure: selecting the starting set

Step 2. Divergence Procedure: test phase propagation

Step 3. Symbolic Addition Process

Step 4. Correlation of Symbol Phases

Step 5. Figure-of-Merit Tests: Identifying the correct phase set

File Assignments

Examples

References

SLANT

Input And Output Requirements

General Plane Specifications

The Slant Plane Coordinate System

Map Orientation

Interpolation Routines

Transformed Positional Parameters

File Assignments

Examples

SORTRF

Method

Sorting Reflection Data

Averaging Reflection Data

Agreement Factors

Treatment Of Friedel Pairs

File Assignments

Examples

References

STARTX

Unit Cell Data

Symmetry Data

File Assignments

Examples

References

SURFIN

Purpose

Functionality

File Assignments

Examples

VUBDF

Output Controls

Output Formats

File Assignments

Examples

XTINCT

Introduction

Application

XTINCTOptions

File Assignments

Examples

References