Re: Is this what you had in mind?
Bob, At 07:12 AM 12/14/2004, you wrote: Out of curiousity I downloaded a copy of DrawXTL (Windows version source as well). BTW still more work on the FCJ function. It had a bad habit of misbehaving for reflections at exactly 90. deg 2-theta tmp=0.0. It seems that the choice of F=0.0 was a bad one (divide by zero crashes, etc.). Changing it to F=1.0 made problem go away without screwing up the profile. I'll send source if you want - I don't have it on this machine. Strange that it took this long to find this bug. I guess reflections at exactly 90 degrees are rare. There isn't any need to send me the source as I'm not supporting any code using the algorithm. Larry
Is this what you had in mind?
Larry Finger and Martin Kroeker are pleased to announce the release of two new versions (V4.1 and V5.0) of DRAWxtl, an open-source crystal-structure drawing program. V4.1 is a maintenance update of V4.0 with new features described below. V5.0 adds a full-featured Graphical User Interface , whereby the parameters of the drawing can be adjusted via convenient menus and sliders, and the results seen in real time. If desired, V4.1 can be built without the openGL window. This release includes executables for the Macintosh (OS X only), thanks to the help of Brian Toby of NIST. Binaries are also available for Windows, Linux, and IRIX 64. These programs can be downloaded from http://www.lwfinger.net/drawxtl. The specific features of the new releases are as follows: 1. V5.0 can read a SHELX input file and create the accompanying 'str' file containing an inline SHELX command. 2. The SYMM and LATT lines in a SHELX input file are interpreted to set the symmetry. A separate 'spgp' input line is no longer needed, but it still will work. 3. The frame command has been upgraded to permit separate space groups and packing ranges for each frame. As before, each frame has distinct atom lists and objects such as spheres, bonds, and polyhedra. Now a single drawing can represent a cage-compound framework with an adsorbed molecule that has lower symmetry than the framework, or it is possible to draw ball-and-stick and polyhedral pictures in side-by-side unit cells. Both of these are demonstrated in the examples. 4. Commands that will plot magnetic spin vectors have been added. 5. A dashed bond option has been added. 6. The restriction that made it impossible for a given atom to be the center of a sphere and a vertex of a polyhedron simultaneously has been removed. There are no such restrictions now. Caution: this change may break some old data files. 7. A 'finish' command that changes the ambient, diffuse, specular, and roughness properties of objects in a POV diagram has been added. 8. A new command 'noshadow' that prevents objects in a POV diagram from casting a shadow has been added. 9. A new 'slab' command that defines a (possibly oblique) cutout box of specified dimensions and offsets has been added. This command has two modes: (1) an outline of the box is overlaid on the structure image to allow accurate placement of the box, and (2) any portion the diagram outside the box is deleted. With this command, features of the structure that are not aligned with the unit-cell axes may be more easily isolated and emphasized. 10. Problems in the dynamic variable assignments have been fixed. 11. Quite a bit of housekeeping has been performed on the programs. 12. A method for deleting extraneous objects using the pointing device has been added.
Is this what you had in mind?
Larry, Out of curiousity I downloaded a copy of DrawXTL (Windows version source as well). BTW still more work on the FCJ function. It had a bad habit of misbehaving for reflections at exactly 90. deg 2-theta tmp=0.0. It seems that the choice of F=0.0 was a bad one (divide by zero crashes, etc.). Changing it to F=1.0 made problem go away without screwing up the profile. I'll send source if you want - I don't have it on this machine. Bob From: Larry W. Finger [mailto:[EMAIL PROTECTED] Sent: Mon 12/13/2004 6:14 PM To: Larry W. Finger Larry Finger and Martin Kroeker are pleased to announce the release of two new versions (V4.1 and V5.0) of DRAWxtl, an open-source crystal-structure drawing program. V4.1 is a maintenance update of V4.0 with new features described below. V5.0 adds a full-featured Graphical User Interface , whereby the parameters of the drawing can be adjusted via convenient menus and sliders, and the results seen in real time. If desired, V4.1 can be built without the openGL window. This release includes executables for the Macintosh (OS X only), thanks to the help of Brian Toby of NIST. Binaries are also available for Windows, Linux, and IRIX 64. These programs can be downloaded from http://www.lwfinger.net/drawxtl. The specific features of the new releases are as follows: 1. V5.0 can read a SHELX input file and create the accompanying 'str' file containing an inline SHELX command. 2. The SYMM and LATT lines in a SHELX input file are interpreted to set the symmetry. A separate 'spgp' input line is no longer needed, but it still will work. 3. The frame command has been upgraded to permit separate space groups and packing ranges for each frame. As before, each frame has distinct atom lists and objects such as spheres, bonds, and polyhedra. Now a single drawing can represent a cage-compound framework with an adsorbed molecule that has lower symmetry than the framework, or it is possible to draw ball-and-stick and polyhedral pictures in side-by-side unit cells. Both of these are demonstrated in the examples. 4. Commands that will plot magnetic spin vectors have been added. 5. A dashed bond option has been added. 6. The restriction that made it impossible for a given atom to be the center of a sphere and a vertex of a polyhedron simultaneously has been removed. There are no such restrictions now. Caution: this change may break some old data files. 7. A 'finish' command that changes the ambient, diffuse, specular, and roughness properties of objects in a POV diagram has been added. 8. A new command 'noshadow' that prevents objects in a POV diagram from casting a shadow has been added. 9. A new 'slab' command that defines a (possibly oblique) cutout box of specified dimensions and offsets has been added. This command has two modes: (1) an outline of the box is overlaid on the structure image to allow accurate placement of the box, and (2) any portion the diagram outside the box is deleted. With this command, features of the structure that are not aligned with the unit-cell axes may be more easily isolated and emphasized. 10. Problems in the dynamic variable assignments have been fixed. 11. Quite a bit of housekeeping has been performed on the programs. 12. A method for deleting extraneous objects using the pointing device has been added.
