File Structures

.ctb Files

The standard file menu has an open option similar to most Windows programs. The standard file type is a Coordinate Batch File with the extension .ctb. Coordinate Batch Files can contain multiple molecular coordinate sets and have the following format.

1st line - A one word title for the molecule.
2nd line - An integer giving the number of atoms, n.
The next n lines. The atom name (C2, O4, N1' etc) of each atom followed by the x, y, z coordinates in orthogonal Angstrom space.
The next line - A one word title for the second molecule.
The next line - An integer giving the number of atoms in the second molecule, n.
The next n lines. The atom name of each atom of the second atom followed by its coordinates.

The series can be continued for any number of molecules.

The main rules to remember is that the program only recognizes the first word of the title and the coordinates should be in Angstrom space. There is no provision for designating bonds. The Chem-Ray program will assign its own bonds based upon atom radii.

Molecular Menu.

Once a .ctb, Coordinate Batch File has been selected, the File Menu changes and now includes a Molecular Menu.

The Molecular Menu begins with the line: Molecules Found in File: File.ctb where "File.ctb" is the name of the open file. Following this title line is a list of the molecules found in the file. The menu entries correspond to the titles given to each molecule in the .ctb file. Individual molecules in the file can be chosen from this new menu. The currently loaded molecule will have the check mark. The first molecule is always loaded automatically when the file is opened.

Button Selection.

When a .ctb file is selected a new set of buttons appears on the upper right hand side of the main window.

These buttons can be used to page through the molecules listed in the current .ctb file. The ">" button will load the next molecule in the file, the "<" button will load the previous molecule in the file. The "-" button will reload the current molecule, restoring it its original state and orientation.

.xyz Files

A second file type .xyz is also available. Only one molecule can be contained in an .xyz file. These files do not have the title line. The first line contains an integer giving the number of atoms, n. The next n lines contain the atoms names followed by the x, y, and z coordinates in orthogonal Angstrom space. With .xyz files, the Molecular Menu does not appear nor do the button described above.

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Last Update - March 24, 1997