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Author: Ursula Bartsch, Röntgenlabor, Max-Planck-Institut für Kohlenforschung, D-4330 Mülheim-Ruhr, FRG MOGIN creates an input file for the program MOGLI as available on the Evans & Sutherland PS300. The format used is that of the Cambridge Crystallographic Data Base System. An example of this file is given below. The coordinates of the input atoms are first clustered round the unit cell body centre and then searched for the connected set of sites. If a complete unit cell content is requested, then all symmetry related sites within the unit cell are calculated. When all sites in a unit cell are generated, this process may be stoppped at the first atom site outside the cell edge (option acut), or the molecule may be completed (option mcut). Note that the atom labels output to the PCH file are truncated to four characters. MOGIN This produces a punch file containing the coordinates of the input atoms as a connected molecule, plus any atoms related by symmetry and bonded to the input sites. Up to 8 bonds per atom are allowed and the first 4 characters of each atom name are used. MOGIN bond 10 cell edge acut In this example the whole unit cell content of the structure is generated with the molecule(s) truncated at the unit cell edges. The cell edges will be included in the picture. Up to 10 bonds per atom are allowed. MOGIN mole edge The pch file generated for this example input, as applied to the salycylic acid test data, is shown below. REFERENCE STRUCTURE = 999 A,B,C = 16.704 16.704 7.922 ALPHA,BETA,GAMMA = 90.000 90.000 90.000 23 0 CODEN=TEST 1 E0 0.00000 0.00000 0.00000 2 3 4 2 EA 1.00000 0.00000 0.00000 1 5 6 3 EB 0.00000 1.00000 0.00000 1 5 7 4 EC 0.00000 0.00000 1.00000 1 6 7 5 E 1.00000 1.00000 0.00000 2 3 8 6 E 1.00000 0.00000 1.00000 2 4 8 7 E 0.00000 1.00000 1.00000 3 4 8 8 E 1.00000 1.00000 1.00000 5 6 7 9 O1 .28089 .36504 -.25383 14 10 C2 .22683 .52590 .05695 15 16 17 11 C3 .31038 .42237 .20415 12 13 15 12 C4 .38525 .47563 .18198 11 20 22 13 C5 .29998 .36582 .05209 11 14 14 C6 .29101 .41607 -.11009 9 13 16 18 15 C7 .23568 .47646 .22204 10 11 19 16 C8 .21673 .46924 -.09608 10 14 17 C9 .30101 .58025 .03334 10 22 23 |
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