PLUTO: plotting of molecular and crystal structures. [IBM303x; DEC VAX11/780; FORTRAN IV and assembly language]

Technical Report ·

OSTI ID:5517156

Motherwell, W D.S.

PLUTO: may be used for drawing individual molecules in a crystalline arrangement. The drawings may be thought of in three principal aspects, the content, the style, and the viewpoint. the content of the drawing requires the definition of items such as molecules, atoms within molecules, connections between atoms, labels for atoms and unit cell representation. The style of the drawing may be like a stick model or a solid ball and spoke model with variable sizes for atoms and bonds. The atoms may be shaded to enhance the solid appearance. Drawings may be made in parallel projection, perspective, or in stereo-pair perspective. The view direction may be chosen with respect to molecular features such as lines and planes defined by atom names or by reference to the cell and orthogonal axial systems. The view direction may be further modified by rotation about the plotting reference axes. There are three distinct axial systems involved in drawing a crystal structure. The input coordinates are usually with reference to the unit cell axes and are in fractional form. These are converted internally to an orthogonal system. The final plotting coordinates are in millimeters and refer to the direction on the plotting paper. All these axes are right-handed, and absolute configuration is preserved in all rotations.

• Research Organization: Cambridge Univ. (UK). Library
• OSTI ID: 5517156
• Report Number(s): ANL/NESC-1022; ON: DE83049008
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS
990200* -- Mathematics & Computers
COMPUTER CODES
COMPUTER GRAPHICS
COMPUTERS
CRYSTAL STRUCTURE
DEC COMPUTERS
FORTRAN
IBM COMPUTERS
MOLECULAR STRUCTURE
P CODES
PROGRAMMING LANGUAGES