Dialog Box: Read Atom List from File [Input Atoms dialog, Input menu]
This dialog specifies parameters for reading a list of atom labels and coordinates from a text file. Such files normally have one atom per line, although actually there could be any number of entries per line. There must be a constant number of fields for each atom entry. A field is a group of letters or numbers with no embedded spaces, separated by spaces or commas. There should be no lines other than atomic parameter lines in the file. VIBRATZ will keep reading lines until the end of the file.
The Field string determines how each input line is interpreted. The field string may contain up to 20 tokens or keywords - LAB, COO, TYP or DUM, separated by spaces. DUM is the only token which can be repeated - the others should appear only once
LAB indicates an atomic label. Labels may have up to 6 characters and may not contain embedded spaces. COO indicates three numbers giving the x, y and z coordinates of the atom. These two fields are mandatory. TYP is optional and gives an atomic type number, which may or may not be the standard atomic number. If there is no TYP field, VIBRATZ will attempt to assign standard atomic numbers using the first one or two letters of the label. DUM indicates a field that is to be skipped.
Example. The field string
DUM LAB COO
would be used to read in lines of the form
1 C1 1.3456 2.4323 5.6432
2 C2 2.1233 3.6367 5.4524
3 H1 8.3445 1.2344 3.1233
and so on.
If you know the full path of the file, you can type it into the edit box and use the Read Named File button. Otherwise you can locate the file with the Browse button.