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Contents
Index
THE
CAMBRIDGE CRYSTALLOGRAPHY
SUBROUTINE LIBRARY
USERS' MANUAL
P J Brown and J C Matthewman(deceased)
Revision November 2009
Contents
Contents
INTRODUCTION TO CCSL
Content of the Manual
Scope
Changes
Content of the chapters
Content of the appendices
An introductory example
Explanation of the Example
Comments on the example output
A More Elaborate Example
THE STRUCTURE OF THE SYSTEM
CCSL As a FORTRAN Library
Language
Portability
The Master File
Sequence of Routines
Routines Available
THE CRYSTAL DATA FILE
Introduction
Input of the Crystal Data File
CCSL Free Format Input
Definitions for Free Format Items
Examples
Special Words
General Remarks on Crystal Data Cards
Routines to Read Specific Crystal Data Cards
Crystal Data Card Descriptions
Initial Letters
Systems of Axes
A
Atomic positions etc.
B
Bond lengths and angles
C
Cell parameters
D
Diffraction information
E
Extinction Correction Data
F
Form or scattering factors
G
Data for absorption and extinction corrections
I
Instructions to programs
J
Data for structure factor calculations using multipole form factors
L
Least Squares Refinement information
Words Concerned with LSQ Parameters
Words Concerned with Slack Constraints:
Words Used in Multi-Source Least Squares (single-crystal)
M
Map-drawing information
N
Title for job
P
Polarisation Data
Q
Data for magnetic structure factor calculations
S
Space group symmetry
T
Anisotropic temperature factors
U
Asymmetric unit definition
V
Space group representations
W
Information about atomic wave-functions
X
Left free for the user
Y and Z
Comments
INPUT AND OUTPUT OF OTHER DATA
Introduction
Diffraction data files
Input of Least Squares Data
Input of Fourier Data
File Handling and the Use of Input/Output Units
Opening a File to be Read
Opening an Output File
Options Available when Opening Files
Exit from NOPFIL
Closing Files
Examples of the Use of NOPFIL
Printed Output Files: Use of subroutine
TESTP
Graphical Output
Plotting in colour
Plotting Symbols
LEAST SQUARES REFINEMENT USING CCSL
What We Mean by LSQ
Parameters and Variables
Parameters
Basic Variables
Strict Constraints
Parameter Names
Families of Parameters
Examples of Least squares programs
DSLSQ
Structure Factor LSQ
Interpretation
Making Other Least Squares Programs
Structure Factor Least Squares with multiple Data Sources
SNPLSQ
SNPLSQ: Example L DATA and L SORC Cards
MAGNETIC STRUCTURES AND STRUCTURE FACTORS
Description of a Magnetic Structure
Types of Magnetic Order
Symmetry constraints on magnetic parameters
Magnetic Structure Factors
Magnetic Domains
Numbering of magnetic domains
USING THE SYSTEM
Running
Black Box
Jobs
The
Listing
File
Running New or Changed Programs
Use of Scratch COMMON
Main Programs Currently Available
Test Data
Conditions of Use
Disclaimer
Copying
Authors
About this document ...
Index
P.J. Brown - Institut Laue Langevin, Grenoble, FRANCE.
