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Crystals PrimerChapter 17: Scripts
The CRYSTALS SCRIPT environment is similar to the menus found in many modern PC programs. Superficially it is rather like a command tree, with a root, branches, twigs and finally leaves which perform discrete crystallographic or data management operations. This sort of structure is adopted so that related operations may be grouped together, making them easy to locate. However, a basic operation may be strongly related to several groups of operations, and must therefore appear on the menu for each of these groups. The same leaf can be found on several different branches! In addition, it is sometimes useful to execute a 'leaf' quite out of its normal context. This structured flexibility is provided by the SCRIPT processor,
and the CRYSTALS program is issued with a sample set of scripts. These
have developed to meet some of the needs of Oxford students, and so they
may well not be suitable in other environments. However, the scripts
themselves are only plain text data files, and users are free to modify
them in any way they wish, and add new ones. It is not possible for a
script to corrupt the CRYSTALS program.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.1: Escaping from SCRIPT modeControl can be passed to the command mode at any time by replying DIRECT
(in full) to any SCRIPT question. The users is passed to the CRYSTALS prompt
'!'.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.2: Entering SCRIPT modeControl can be passed to script mode by issuing the CRYSTALS command. \SCRIPT scriptname
where scriptname is the name of the script required. The master script is called CONTROL, but entry can be to any branch of the tree directly. Script mode is entered automatically by a call '\SCRIPT CONTROL' in the CRYSTALS startup file 'CRYSTALS.SRT', but can be deactivated by a call '\USE CONTROL' in the users CRYSINIT.DAT file. e.g. \SCRIPT DATA
passes control to the branch concerned with list input, examination and editing. The help facility \HELP SCRIPTS Lists the available scripts on-line. Numerical data for a structure is stored in a CRYSTALS data-base,
filename.DSC. This accumulates information as an analysis progresses.
In this file, data is grouped by function into 'LISTS'. Most of the
scripts refer to data by its type (e.g. CELL parameters), but
occasionally they refer by LIST number (in this case, LIST 1),
and many CRYSTALS output messages
refer to lists. A table of the lists and the data they contain is
appended to this document.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.3: Principal Menued Scripts - Feb 1997CONTROL.SCP
This is the master control SCRIPT HELP Display this help text DATA Input, examination and modification of data LISTS SCRIPT Execute the named SCRIPT immediately NEWSTART Starting a new structure analysis STRUCTURE Solving a structure or inputting a solution MAPS Computing and using Fourier maps LEASTSQ Setting up and performing least squares refinement GEOMETRY Computing molecular parameters PUBLISH Preparation of tables ROUTINE A script for routine structures GENERAL Information about CRYSTALS FINISH Exit from CRYSTALS DIRECT Go to CRYSTALS direct command input
DATA.SCP
This script assists in the examination, modification and input of CRYSTALS LISTS BACK End this script HELP Display this help text INDEX List the possible CRYSTALS LISTS INPUT Input new lists LOOK Print the contents of the current LISTS MODIFY Modify the contents of some lists PERHYDRO Perhydrogenate the carbon atoms DISK Access the CRYSTALS DSC file USE Single step though a data file DIRECT Go to CRYSTALS direct command input
NEWSTART.SCP
This script helps you get in the basic data for a new structure BACK End this script HELP Display this help text INCAD4 Input CAD4 data from the RC85 or RC93 program DIPIN Input data from DIP2000 QUICKSTART Simplified startup using reflections in SHELX format Y290 Input format for Hilger & Watts Y290 'Nottingham' format INITIAL Generalised startup for non-RC85 data formats DATA General data input script MODIFY Modify existing lists LOOK Examine existing lists DIRECT Return to command mode
STRUCTUR.SCP
BACK Finish with this facility HELP Display this help text INEMAP Input model found by Direct Methods run PATTERSON Prepare data for, or compute a Patterson map SHELXS Prepare data for SHELXS86 SIR88 Prepare data for SIR88 SIR92 Prepare data for SIR92 PLOT A join-the-dots plot on screen and printer
MAPS.SCP
BACK Finish with this facility HELP Display this help text INEMAP Input the results of a Direct methods run AUTO A cyclic procedure for Fourier refinement GUIDE A SCRIPT to guide you through Fourier calculations SF Compute structure factors and phases FOURIER Compute Fourier map CONVERT Convert peaks list to atoms list COLLECT Collect atoms and peaks together REGROUP Reorder atoms to form molecules PLOT A join the dots plot on screen and printer EDIT Delete or rename groups of atoms and peaks DISTANCE Compute interatomic distances. SLANT Compute a general Fourier section SECTION Define the asymmetric part of the cell RFACTOR Show the current R factor CONTOUR Produce contouring files DIRECT Go direct to command mode
LEASTSQ.SCP
The SCRIPT to help set up refinement jobs. BACK End this script HELP Display this help text AUTO Automatic choice of variables VARIABLES Define the variables to be refined SFCONTROL Modifications applied to structure factor calculation SCALE Compute structure factors/ scale factor CYCLE Perform refinement cycles SIXCYCLE Perform six unconditional refinement cycles RESTRAINTS Define restraints ANALYSE Produce analysis of residuals CHECK Check that the matrix is properly defined WEIGHTS Optimise the reflection weighting. DIFABS Run the empirical absorption correction DISK Examine the disk file RFACTOR Show the current R factor PLOT Show the current structure on the screen EXCHANGE Exchange results with anothe computer DIRECT Go to CRYSTALS direct command input.
GEOMETRY.SCP
The SCRIPT to help produce tables for publication BACK End this script HELP Display this help text LOOK List the contents of the active lists DISK Examine the disk file DISTANCE Compute distances and angles PLOT Join-the-dots plots on the vdu PLANE Best plane and best line computations TORSION Compute torsion angles TLS Analyse rigid body thermal motion AXES Compute principal axes of temperature factors DIRECT Go to CRYSTALS direct command input.
PUBLISH.SCP
The SCRIPT to help produce tables for publication NOTE that under some operating systems, the output from successive entries to this SCRIPT will overwrite previous output. BACK End this script HELP Display this help text XYZ Coordinate listing ANISO Temperature factor listing REFLECTIONS Reflection listing DISTANCES Distance-angle listing SUMMARY A summary of all data stored ANALYSE A full analysis of residuals GEOMETRY The SCRIPT for evaluating molecular parameters. CIF Prepare a 'cif' format paper submission file ARCHIVE A SCRIPT to save the best of the goodies. DIRECT Go to CRYSTALS direct command input.
GENERAL.SCP
This script gives general information about SCRIPTS and CRYSTALS. BACK End this script HELP Display this help text VERBOSE Switch the verbose text display on/off PURGE Purge the .dsc file of old data. CRYSINIT A brief description of CRYSINIT.DAT SCRIPTS A brief description of SCRIPTS CRYSTALS The CRYSTALS HELP system TERMINAL Lets you tell CRYSTALS your terminal type TYPE Displaying a file on the terminal VERIFY Enable/disable display of SCRIPT execution QUESTIONS Format of SCRIPT questions DIRECT Go to CRYSTALS direct command input.
[Top] [Index] Manuals generated on Wednesday 8 November 2006 17.4: Available Scripts - Feb 1997AFOUR ANALYSE ARCHIVE AUTO12 AXES BATCHLSQ CADQUICK CADSLOW CHECK CIF COLLECT COMMANDS CONTOUR CONTROL CRYSHELP CRYSINIT DATA DATRED DIFABS DIPIN DIRECT DISK DISTANCE EDLIST1 EDLIST12 EDLIST16 EDLIST29 EDLIST5 ELEMENTS EXCHANGE EXPORT FGUIDE FINDH FINISH FOPTWT FOURIER FSQWT GENERAL GEOMETRY GETEXP IMPORT INATOMS INBASICS INCAD4 INCOMP INEMAP INEMAP01 INITIAL INLIST1 INLIST12 INLIST13 INLIST14 INLIST16 INLIST2 INLIST23 INLIST28 INLIST29 INLIST3 INLIST30 INLIST31 INLIST5 INLIST6 INPUT INRC93 INSHELXS INSPACE INXYZ INY290 LEASTSQ LIST1 LIST12 LIST13 LIST16 LIST2 LIST23 LIST30 LIST31 LOOK MAPS MODEL MODIFY MULTAN NEWSTART NFOUR NULL PARTIAL PATTERSN PEAKS PERHYDRO PHEN16 PLANE PLOT PRINIT PRRESET PUBANISO PUBDIST PUBLISH PUBREFL PUBXYZ QUESTION QUICKST REFINE REGROUP RELEASE RENAME RFACTOR ROUTINE SCALE SCRIPT SECTION SFLS SHELXS SIR SIR88 SIR92 SIXCYCLE SLANT SNOOPI SORT STRUCTUR TERMINAL TEXT TIDYUP TLS TODOS TORSION TPP16 TYPE USE VALIDATE VERIFY WEIGHTS
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© Copyright Chemical Crystallography Laboratory, Oxford, 2006.
Comments or queries to David Watkin -
david.watkin@chem.ox.ac.uk Telephone +44 1865 285019.
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