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- Program: Molecule v2.30 by P. Fraundorf (c) 1982,1989
-
- This is a program for examination and editing of molecular
- models, crystal interfaces, and wire frame objects in 2 and
- 3 dimensions, on MS-DOS computers. It provides an ability
- to view object wireframe images interactively and while
- rotating (optionally in red/green stereo), ability to view
- textured objects with hidden surface removal in stationary,
- wobbling, and red/green stereo form, and facility to
- reorient the object in crystallographic (lattice and
- reciprocal lattice) projection. Simple text, and stereo-3D,
- object point editors are provided, along with facility for
- storing and retrieving ASCII format model files from disk.
-
- Requirements: MS-DOS computer, CGA graphics adapter (or
- better), one 360K disk drive (or better), and adequate
- memory (up to 640KB depending on graphics resolution
- desired). An Intel math coprocessor is supported if
- available.
-
- Distribution: This program is available in shareware and
- registered packages. The shareware package, which can be
- downloaded from bulletin boards like Compuserve's IBMAPP
- forum and the GENIE IBM forum, includes the executable
- MOLECULE.EXE, a small ASCII font file 3x5.FON, and this
- documentation file (MOLECULE.DOC). The shareware program is
- fully functional, and free distribution is encouraged,
- although as usual the shareware package is formally intended
- for evaluation only. The registered package includes
- executables MAKEMOL.EXE which constructs molecule (.MOL)
- files describing faceted crystals of arbitrary size and
- shape for use with MOLECULE.EXE, and MAKEXTL.EXE for making
- ".XTL" files which hold information on the c-axis basis
- triplet and the position of atoms in a crystal, for use with
- MAKEMOL.EXE. The registered package is available, in return
- for a $54.25 registration fee, from:
-
- Orion Codeworks
- PO Box 737
- Maryville IL 62062 USA.
-
- These programs are part of a growing set of programs that
- have been developed in the context of various electron, X-
- ray, and scanning tip crystallographic studies. They
- include routines for analysis of periodicity in electron
- phase contrast images, for analysis of powder diffraction
- data, and for analysis of electron single crystal data as
- well. Some of these routines are already available in
- shareware form as well, and that number is expected to
- increase. Since the programs have been put together to aid
- in the solution of our technical problems, of course, what
- you apply them for is your own affair. Hopefully, however,
- BECAUSE they have been developed as tools rather than as
- products, user's with specific applications may be by that
- same token pleasantly suprised at their depth.
-
- Operation:
- This program is designed to be self-explanatory, once
- you understand what it can and cannot do. This note is
- simply to remind you what the program does. It is
- especially targeted for those who are learning about the
- program for the first time.
-
- In short, the program is designed to work with three-
- dimensional "objects" whose structure can be described by 4-
- column lists of numbers, in which each 4-column "record"
- contains respectively the x, y, and z coordinates of an atom
- (or line segment endpoint), followed by a number which
- denotes the size of that atom. This last number, in
- addition to determining the size of atoms drawn at the point
- with coordinates x, y and z, is also used to determine the
- color of the atom at that point. In particular, it can be
- given a negative value, indicating that the contrast for
- that particular atom should be somehow reversed. These
- lists can be written to, or read from, files with the ".MOL"
- extension on the disk. Here, the letters MOL are a
- shorthand mnemonic for the word MOLecule, the type of object
- that this program was primarily designed to model. The
- program's line-drawing modes make it possible also to encode
- and view wire-frame objects, like the room layout
- exemplified by the ROOM.MOL model file in the distribution
- archive.
-
- The program is started by typing its name (Molecule)
- from the MS-DOS prompt. Initial questions cover: (1) the
- graphics mode you would like to use (CGA will be fastest,
- while the other modes may give higher resolution if your
- monitor and adapter will support them), (2) whether you
- want a white background (the w/b default is usually
- preferable unless you have a screen dump program which
- cannot invert contrast before dumping an image to a
- printer), and (3) whether you want to disable the algorithm
- for z-axis (out of the screen) blurring of red/green stereo
- images. This latter algorithm has been put in place to tone
- down some novel pattern recognition effects which assert
- themselves because of the effectiveness of 3D texturing
- algorithms used in this program.
-
- Once the opening questions are answered, the user is
- confronted with a spreadsheet-like menu structure. Menu
- items are accessed with arrow keys followed by <Enter>, or
- by pressing the first letter of the menu choice. Generally
- the <Esc> key will extricate you from what you are involved
- in, although in some cases time may pass before your
- pressing of <Esc> has noticable effect.
-
- The main (opening) menu covers the major sections of
- the program: files, setup, interact, draw, edit, print and
- quit. The FILES menu facilitates loading and writing
- of".MOL" files, and also allows one to dump screen images to
- disk in one or more standard forms. SETUP facilitates
- reorientation of the object by keyboard input of angles,
- cartesian direction cosines, and zone or Miller indices. It
- also facilitates modifications of the image itself (e.g.
- width, perspective angles, etc.). INTERACT invokes an
- interactive point/line viewing mode, in which key pad keys
- allow one to manually reorient the object image. In
- addition to facility for auto rotation about the object's z-
- axis, this facility provides access to a 3D point editor
- designed to be used with a color monitor and red/green (red
- on left) 3D glasses. <Esc> exits both this editor, and the
- INTERACT mode itself. DRAW facilitates the more elaborate
- display formats. These include a fast draw "circle" mode, a
- line draw mode for wire frame objects, a 3D brush mode for
- textured spheres, and the 3D stereo and wobbling 3D image
- modes as well. Because these formats take time on most any
- computer, it is assumed that your have already selected the
- desired object orientation (via SETUP or INTERACT) prior to
- beginning with DRAW. EDIT invokes a crude text editor for
- modification of the presently loaded object list, PRINT
- toggles the PrtSc interrupt in case you have a memory
- resident screen dump program presently loaded, and QUIT of
- course charts the way back to DOS.
-
- That's it in a nutshell. Try working with the example
- MOLecule files provided with the program, and then try
- putting together some MOLecule files of your own. As
- indicated above, some helpful utilities for putting atoms
- into crystallographic MOLeclule files are provided on
- registration. I would also like to hear about it if you
- manage to put together programs for making other MOLecule
- file types, e.g. for 3D room or building layouts, for the
- position of atoms in amorphous or quasicrystalline
- structures, etc. Ideas (sent to Orion Codeworks) for
- improving the program would be welcome as well.
-
- Upgrade History:
-
- 06/10/89 v2.30 Support for EGA and VGA 320x200 modes
- Update of PrtScreen Routine for non-CGA
- Add On-Screen Indexing to Draw Routines
- Add Ability to Read "XTL" Info from Files
-
- 06/06/89 v2.21 Standardize Aspect Ratio Defaults
- Formalize VGA Support
- Decrease Dynamic Memory Usage of Wobble
-
- 06/04/89 v2.20 First Shareware Release
- Add Crystal Indexing and 3D Wobble Options
- Add Scale Bar to Images
- Add Hercules Graphics (QBherc.com) Support
-
- 09/20/89 v2.00 Translation to IBM QuickBASIC
- Add EGA Support
-
- 10/15/82 v1.00 First CGA Version in IBM BASICA
-
- P. Fraundorf 06/06/89
-
- ----------------end-of-author's-documentation---------------
-
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