Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: ROTTRA: a program for generating rotations and translations. | ||

Authors: O.E. Taurian | ||

Program title: ROTTRA | ||

Catalogue identifier: ACCZ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 34(1984)153 | ||

Programming language: Fortran. | ||

Computer: BASF 7/68-7/60. | ||

Operating system: OS/MVS. | ||

RAM: 114K words | ||

Word size: 8 | ||

Keywords: General purpose, Algebras, Rotations, Translations, Euler angles, Primitive, Compound operations. | ||

Classification: 4.2. | ||

Nature of problem:The program is designed primarily as a tool to assist the physicist and the chemist in problems concerning the transformation of coordinates of sets of atoms under complicated combinations of rotations, reflections and translations. It generates rotations, reflections and translations of sets of points whose Cartesian coordinates are specified. All the operations are defined very simply with respect to a fixed Cartesian coordinate system. | ||

Solution method:The primitive operations are translations, rotations, both proper or improper, and inversions. The rotations are defined by specifying the direction-cosines of the rotation axis and the angle of rotation about this axis. The Euler angles are calculated by the program using standard techniques. Translations and inversions are trivially defined as explained in the input section. The compound operations are defined by specifying their components, they are then expanded as functions of these components. | ||

Restrictions:The only restriction is fixed by the dimension of the arrays holding the information about the operations. In the present version a maximum number of 50 primitive and 50 compound operations and a maximum number of 100 components per compound operation is allowed. A maximum number of 50 centres is allowed. All these restrictions are per Input Block (IB) but any number of IBs are allowed in a single run. | ||

Running time:The running time depends on the number of centres and operations to decode and apply. |

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