B. A. Frenz & Associates, Inc.

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This page contains links to files we are making available for download. Click on the appropriate link under the Download section of a file's description to begin downloading.

Note! If a particular file has changed in more than one update, it is only included in the most recent update version. Therefore you must apply all updates including the most recent one.

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SDP for Windows, Version 1.50 (V150.EXE)

This release upgrades Version 1.44, 1.45, 1.46, 1.47, 1.48 and 1.49 installations to Version 1.50.  Note: Do not install this update unless your current version is 1.44 or higher. The update is a self-extracting compressed file named v150.exe.

Directions: Download the file and follow Update Procedure given below.
Download: v150.exe (1720 KB).
Last updated: April 18, 2001.

Version 1.50 Changes

Menu Module Changes
File->Initialize Tutorial Menu (1.48) Corrects garbled message “Information does not match deration structure”.
Data->Process->Rigaku Rigaku (1.5) M1231.128 1. Adds capability to process RAXIS.DAT (Image Plate) data file.
2. Reads cell constants and Z from TEXRAY.INF file.
3. Tests Intensity rather than F against sigma for number > 1, 2 or 3 sigma (consistent with other data processing, including PROCESS, SIEMENS, STOE, MAR, DATA).
4. Adds capability to process two different formats for the /SPACEG line in the TEXRAY.INF file, perhaps related to whether the file was written before or after data collection.
5. Includes RAXIS and AFC5R in list of diffractometer models.
Data->Absorption Correction ->Spherical Menu (1.46) SAC (1.3)
M1 (1.5) M1431.128 M14311B.128		 1. Adds absorption coefficient to setup screen and updates help lines.
2. Fixes problem with acceptance of changes in radius and failure to perform the absorption correction; allows wider range of acceptable radius values.
3. Fixes problem where calculation of absorption coefficient is sometimes bypassed and a zero value is assumed instead.
Data->Change->Rotate Menu (1.47) Data (1.8) 1. Improves procedure by automatically updating the number of reflections, cell constants and Z after a rotation.
2. Records the last good reflection (previously, this was omitted if the last reflection in the old file resulted in fractional indices which the user asked to omit and if the 8-reflection block was not filled).
3. Outputs file called ROTATE.OUT instead of DATA.OUT.
4. Prints a warning message that the user needs to update cell constants if they have changed as a result of using the UNDO function in the menu.
Data->Import->ASCII Data->Import->SHELX Menu (1.49) Data (1.8) 1. Adds summary view screens to show number of reflections processed and statistics >1 sig, >2 sig, etc.
2. Processes FOBS or FSQ entries such as -1 or -12 in data file and interprets them as -0.01 or -0.12 etc., consistent with F8.2 format.
Atoms->Change->Parameters Menu (1.45) Improves processing of negative entries for x, y, and z. Previously, a problem arose if a user entered a negative value, but left the first character blank, e.g., -0.4 was converted to 0.0. But -0.4 or -.4 was converted properly to -0.4. To get around the problem, the program now checks the first two characters and converts - to -0, thus -0.4 is processed as -00.4, which converts properly to -0.4.
Atoms->Change->Constraints
Atoms->Change->Riding
Atoms->Change->Reset		 Menu (1.45)
Aedit (1.3)		 1. Adds new menu to enter constraints between parameters included in least-squares.
2. Adds new menu to enter riding atom constraints such that the parameters of one atom depend on those of another, e.g., H atom riding on C atom.
3. Moves Atoms->Reset menu to Atoms-> Change->Reset menu.
4. Adds menu item to allow user to turn off/on the automatic resetting of multiplicities and positional and beta constraints when an atom is moved very close to a special position.
5. Adds menu item to allow user to define the reset boundary when an atom is considered to be at essentially the same position as a special position.
6. Adds a test of the space group before deciding which coordinate resetting is appropriate, e.g., resetting 0.25001 to 0.25 is okay in hexagonal #193, but not in triclinic.
7. For tetragonal and higher space groups, checks for coordinates such as x,x,z or x,2x,z or x,1/2-x,z and adjusts the coordinates so that they match exactly. This will correct for small differences between peaks found in E-maps or difference Fouriers and the actual symmetry positions.
8. Defines constraints for coordinates, e.g., xxz. Includes all possibilities except those involving 1/4 and 3/4, e.g., x,x-1/4.
9. Examines symmetry and sets up a table of allowed special positions; then only make changes if the symmetry is allowed for the particular space group. This was thoroughly tested with a couple dozen space groups. Note the following exception:

NOTE! If an atom is at a special position, it is possible that more restrictions will be placed on the coordinates than allowed by the space group. This only happens when a variable coordinate just happens to be very close to 0, 1/3, 1/2 or some other special value that is otherwise allowed in the space group. Here are some examples,

Space Group #91, Wyckoff notation c, ½ -x ½
If x is approximately ½, then the program forces it to ½ and holds it fixed because ½ is allowed special position for y. It just doesn’t fit for this particular special position.

Space Group #152, Wyckoff notation a, x 0 1/3
If x is approximately 0, then the program forces it to 0 and holds it fixed.

Space Group #155, Setting 2, Wyckoff notation c, 1/3 2/3 z
If z is approximately 1/3, then the program forces it to 1/3 and holds it fixed.
Atoms->Change->List Alist (1.2) Outputs constraint conditions in addition to previous information.
Refine->Least-squares Menu (1.46) LSFM (1.6) Alist (1.3) M4133.128 1. Adds occupancy refinement constraints to least-squares, e.g., refine one occupancy and reset another so that the sum of the two is 1.0. New program is limited to 50 refined occupancies and 20 constraints on occupancy.
2. Adds statements describing occupancy constraints to the output.
Graphics->Prograph RGS (1.4)
M1 (1.5)		 1. Fixes problem where only two colors are displayed when formula includes certain atom types.
2. Fixes problem that prevented drawing of a stick model.
Publish->Tables-> Least-squares Planes Menu (1.50) Plane (1.3) 1. Replaces a debug version of PLANE that was inadvertently sent out after January 16, 1998 where the output file simply shows a list of SHELXS.INS and the program does not properly read atoms from the ATOMS.SET file.
2. Improves ability to recognize the element type for atom names entered by the user, e.g., ignores periods and blanks.
3. Improves error message by stating the atom number for user-entered atom labels that don’t match those listed in ATOMS.SET file.
Publish->CIF->Publication CIFmake (1.3) 1. Fixes a problem when the second character of a 2-character element is omitted in the item _chemical_formula_sum if the character is already lower case, e.g., C24 H3 Cl2 comes out as C24 H3 C2 with the L omitted.
2. Fixes a problem in reflection data output when the Fo and Fc overflow the format field if either is greater than 999.99. Format is changed to allow up to 9999.99.
3. Fixes a problem that causes the program to crash if the chemical formula does not have a C atom.
View-> Tools-> Edit-> Space Group Medit31 (1.7)
M1 (1.5)		 Fixes reversal of F-centered and I-centered designations in the output. Correct value was stored previously and just the output was incorrect.
View-> Tools-> Edit-> Controls Medit31 (1.8)
M1 (1.5)		 Now allows values from 0 to 100 in single unit increments for print sampling. Previous version did 0-200 in increments of 5. This didn’t allow a value of 1, i.e., the user couldn’t request every page of output. The new method is now consistent with the method used in the Edit-> Controls menu.
Print icon in most menus Menu (1.45) Fixes the problem where the Print icon was connected to the Help icon and prevented printing.

 

SDP for Windows, Version 1.44 (V144.EXE)

This release upgrades Version 1.4a, 1.4b and 1.4c installations to Version 1.44. Note: Do not install this update unless your current version is 1.4a or higher. The update is a self-extracting compressed file named v144.exe.

Directions: Download the file and follow Update Procedure given below.
Download: v144.exe (1304 KB).
Last updated: April 11, 1998.

Version 1.44 Changes

Menu Module Changes
Data->Space Group Search GROUP (1.3) Improves search for space group under conditions where cell constants do not meet exactly the space group system, e.g., cell angles not exactly 90 degrees in orthorhombic. The revised program now assumes cell length errors of up to 0.02 and cell angle errors of up to 0.04.
Data->Absorption Correction ->Psi Scan->Analyze Psi Scans PSI (1.3) Processes psi scan data from Picker diffractometer and stored in PICKPSI.DAT file. (Requested by Steve Guggenheim).
Data->Import->SHELX Data (1.6) 1. Allows importing Fsquared and sigma(Fsquared). (Suggested by Steve Guggenheim).
2. Recovers from an error if the SHELX file contains an entry of F=0 without a decimal point.
Atoms->Bonding->Bonds & Angles Search (1.1) Creates ATOMS.SYM file after symmetry expansion of the atoms list.
Atoms->Import->ASCII Menu (1.4b) Allows changing of format entries. The previous version worked the first time this menu screen was opened, but on subsequent openings it failed to store the changes.
Atoms->Import->SHELXS READSHEL (1.0) Adds new menu item which can import a SHELXS.INS file.
Least-squares->Refine LSFM (1.5) Calculates maximum shift/error. This feature was included in earlier versions, but the value defaulted to 99 if the scale factor was not refined. Now it works in either case.
Graphics->ORTEP->Generate Plot M632 (1.6) Allows negative rotation for angular difference in stereoviews. Usually the stereoviews are separated by +3.0 degrees. Now -3.0 will also be accepted.
Publish->Planes Plane (1.2) 1. Displays error message with atom name for user entries that the program cannot find in the ATOMS.SET file.
2. Corrects problem in recognizing two-character elements with both characters entered in upper case, e.g., MN.
View->Tools->Edit->Formula Medit (1.6) 1. Corrects an error that occurs if the same atom type or same symbol is entered twice under the chemical composition portion of the menu screen.
2. Corrects an error in the anomalous dispersion values for a hybrid "atom" that is made up of a combination of multiple atoms or ions, e.g., Qa = 50% K + 50% K(+1). This error could effect refinement.
Help->Contents Menu (1.44) Adds new menu item that provides on-line help. This feature will be completed for the next major release of SDP for Windows. The portion included in Version 1.44 covers introductory material and gives an outline of future chapters.
Help->Tutorial Menu (1.44) Adds new menu item that provides on-line documentation for running the Tutorial.

 

SDP for Windows, Version 1.4a (V14A.EXE)

This release upgrades Version 1.4 installations to Version 1.4a. Note: Do not install this update unless your current version is 1.4. The update is a self-extracting compressed file named v14a.exe.

Directions: Download the file and follow Update Procedure given below.
Download: v14a.exe (690 KB).
Last updated: July 14, 1997.

Version 1.4a Changes

Menu Modules Changes
Graphics->Final View

Graphics->ORTEP

Graphics->Pluto

Graphics->ProGraph

 Menu (1.4a)
SDPGR(1.2)
M632 (1.5)
M642 (1.2)
ORTEP512 (1.5)
SDPPLT(1.3)
RGS (1.3)
PROW (1.3)
M631D.128		 1. Reinstates method to draw unit cells after simplifying the menu in V1.4, when the "Select file" options were removed. The procedure is to use Final View to specify unit cell bounds and sketch the preliminary unit cell view. Then proceed to ORTEP or PLUTO to complete the drawing.
2. Moves the specification of unit cell limits from the ORTEP setup to the Final View setup screen.
3. Outputs a warning message to the screen if the number of atoms exceeds dimensions in Final View. The maximum number of atoms is 512.

 

SDP for Windows, Version 1.4 (V14.EXE)

This release upgrades Version 1.3f or 1.3g or 1.3h installations to Version 1.4. Note: Do not install this update unless your current version is 1.3f , 1.3g or 1.3h. The update is a self-extracting compressed file named v14.exe.

Directions: Download the file and follow Update Procedure given below.
Download: v14.exe (1769 KB).
Last updated: June 24, 1997.

Version 1.4 Includes SHELXL-93 Interface

Among the many improvements added to Version 1.4 is an interface to George Sheldrick's SHELXL-93 refinement program. Sheldrick's program is NOT included with SDP for Windows, only the interface to his program. If you order a copy from him, place the SHELXL.EXE file in the \SDPWIN subdirectory and the interface will be complete.

According to information supplied by Prof. Sheldrick, SHELXL-93 is currently available free of charge to academics for non-commercial use and to for-profit institutions for a license fee of DM 4999. To obtain a copy, contact Prof. George Sheldrick, Institut fuer Anorg. Chemie, Tammannstrasse 4, D-37077 Geottingen, Germany. FAX +49-551-393373 or E-mail gsheldr@shelx.uni-ac.gwdg.de

Version 1.4 Changes

Menu Module Changes
File->New Medit(1.3)
Process (1.3)
Rigaku (1.3)
Stoe (1.2)
Mar (1.1)		 Allows entry of 0 for space group number when space group is unknown. Subsequently, the user can execute menu Data->Space Group Search to determine the actual space group. (Suggested by Goeran Helgesson).
Data->Process->Rigaku
Data->Process->Stoe
Data->Process->MAR		 Menu (1.3h) Adds screen showing summary of results like the one that already existed for CAD4 data reduction.
Data->Process->MAR Mar (1.1) 1. Reads intensity instead of F. (Requested by Goeran Helgesson).
2. Displays warning message on screen if Z cannot be determined. Resets Z, if possible.
3. Corrects information at end of detailed listing about reflections greater than background.
(Reported by Goeran Helgesson).
Data->Space Group Search GROUP(1.2) Includes search for non-standard space group P2(1)/n. (prompted by data set submitted by Noriaki Hirayama).
Data->Average Menu (1.3h)
Paint (1.2)
Cifmake(1.2)
Cifread (1.2)
M221.128
M223.128		 1. Changes the default value for the number of equivalents to allow averaging of extra data obtained from MAR image plate scanner. (Suggested by Goeran Helgesson).
2. Shows warning message on screen if more equivalents are found than expected.
3. Calculates and outputs number of averaged reflections with intensity above 1, 2 and 3 standard deviations. Also displays this information on summary screen. (G. Helgesson).
Data->Change->Omit Menu (1.3h)
Data (1.4)
Cifmake(1.2)
Cifread (1.2)
M2111A.128
M1 (1.4)		 1. Adds new option to mark redundant reflections and/or mark Freidel pairs for omission from Least-squares refinements and Fourier calculations. This is particularily useful for data from the MAR image plate scanner. (Requested by Goeran Helgesson).
2. Adds new option to list all data or just list marked reflections.
3. Preserves marking options after a subsequent Data->List request. Previously, the marking options would be reset if listing was specified.
4. Updates the CIF modules for the new information stored in DICTION.ARY file.
Solve->SHELXS M334a (1.3)
Shelxs (1.2)		 1. Renames hkl data input file to SHELXL.HKL instead of SHELXS.HKL so that it can share the file with SHELXL refinement program.
2. Allows handling of negative intensities as input.
3. Creates hkl file using exponential format for any entries with exceedingly high F**2 values.
4. Traps error in data input and allows user to decide whether or not to ignore the bad data record. (Prompted by problem reported by T-J. Lee)
Atoms->Graphics Atoms (1.4) Corrects bug introduced recently that resulted in fixed coordinates for x and y on the first atom in the list. [This patch was already E-mailed to all subscribing users].
Atoms->Change AEdit (1.2) Fixes menu alignment problem that prevented incrementing the atom number under Windows 95 with large fonts and 800x600 or 1024x768 resolution. (Reported by Goeran Helgesson).
Refine->SHELXL Menu (1.3h)
M334a (1.3)
PostXL (1.0)		 Adds interface to George Sheldrick’s SHELXL refinement program. Sheldrick’s program is not supplied, but can be ordered from him directly. The modules supplied with this SDP update interface to SHELXL by creating the input files and reading the output files. When you receive Sheldrick’s program, put the SHELXL.EXE file in the \sdpwin subdirectory. The SDP for Windows menu then will connect to it automatically.
Graphics->Final View
Graphics->Pluto
Graphics->ProGraph
Graphics->Macromolecule		 Menu (1.4) Simplifies menu, omitting the "Select file" options since these operations are now more easily accomplished with the "Save figure", "View figure" and Slide show" options..
Graphics->ProGraph
Graphics->Macromolecule		 RGS (1.2)
M651a.128
M651c.128
M661a.128
M661b.128
Default.ASC		 1. Redesigns method of displaying stereoviews so that the image size remains consistent between stereo and mono.
2. Improves description of several parameters.
3. Improves default value selection to generate a higher quality and brighter view at the onset.
Graphics->ProGraph
Graphics->Macromolecule

(display module)

 Prow (1.2) 1. Adds menu selection "Save figure" so that the drawing can be recalled later.
2. Adds menu selection "View figure" to step through all previously saved figures.
3. Adds menu selection "Slide show" to loop through all previously saved figures at a prescribed interval. See View->Tools->Edit-> Controls to change the interval from the default value of 6 seconds.
Graphics-> MacroMolecule RGS (1.2)
M661a.128
Menu (1.4)		 1.Updates interface to Protein Data Bank CD-ROM to match current PDB file structure.
2. Fixes problem that caused menu to hang if drawing a macromolecule was the first plotting operation performed after starting the menu.
Publish->CIF->Generate
Publish->CIF->Restore		 Cifmake(1.2)
Cifread (1.2)
M1 (1.4)		 1. Repairs several records that were not archived properly for DICTION.ARY file.
2. Displays warning message on screen if attempt is made to restore spurious information.
View->Tools->Edit->Formula The windows screen is too large for the display when using Windows 95 with large fonts and 800x600 or 640x480 resolution. Until a future update, users are advised to use an alternative resolution. The best choices are 800x600 (small fonts) or 1024x768 (small or large fonts).
View->Tools->Edit->Space Gr Medit(1.4) Includes non-standard space groups: P2/n, P2(1)/n and I2/n as numbers 1013-1015.
View->Tools->Edit->Controls Medit(1.4) Adds control of delay time between views in graphics slide show.
All program interface screens Menu (1.3g) Fixes a problem when running under Windows 3.1 whereby only the first 3 icons appeared on each menu. (Reported by Hong Wang).
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File Formats

.exe    Windows executable program
.wpd	WordPerfect 6.0/6.1 formatted file
.ps     PostScript file
.zip    Windows archive file
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Update Procedure

____ 1. Download the update file into the SDPWIN subdirectory.
____ 2. Copy the update file to a diskette for a backup copy.
____ 3. Execute the update file (this will unzip its files into SDPWIN subdirectory). Answer 'Y' to any questions about overwriting existing files.
____ 4. Execute the batch file UPDATE.BAT to move files to their proper locations.
____ 5. If the above procedure finishes successfully, delete the update file from your disk drive. Remember to save the backup diskette.

Example of the DOS commands necessary to accomplish the Version 1.50 update:

cd \sdpwin
copy V150.EXE a:\
V150
update
del V150.EXE

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Documentation Procedure

____ 1. Download the word processing file.
____ 2. Unzip the file in the directory of your choice.
____ 3. Open the word processing file with WordPerfect 6.0 or higher, Word or any other word processing program that reads WordPerfect files.
____ 4. Read and/or print the document.

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SDP is a trademark of B. A. Frenz & Associates, Inc. All other products mentioned are registered trademarks or trademarks of their respective companies. SDP for Windows Copyright © 1998-2002 B. A. Frenz & Associates, Inc. All rights reserved.

Questions or problems regarding this web site should be directed to bert@bafrenz.com.
Copyright © 2002 B. A. Frenz & Associates, Inc. All rights reserved.
Last modified: Saturday April 27, 2002.