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ntrans: Interactively transform a unit cell

"ntrans" can read a unit cell matrix, and display the input unit cell and a transformation matrix. It then allows the user interactive changes to the transformation matrix and facilitates some pre-transformations of the input unit cell.

Usage

ntrans [options] [.x or .rmat filename]

Without any arguments, the "ntrans" program will look for the most recent .rmat or .x file in the current directory.

A specific ".x" or ".rmat" file can be given on the command line to get the information from that unit cell instead of the most recent one.

Options include:

axcrit=number: Set the axcrit value. This can also be set from the program itself.

Interaction

The main window shows 3 panels labeled "input cell", "transformed cell" and "final cell". The "input cell" is the cell as it is read from the input file.

The relation between the "input cell" and the "transformed cell" is the transformation in the top panel. This transformation can be edited either in "direct" or in "reciprocal" form. The Bravais type of the "transformed cell" is automatically deduced from the transformation matrix if it is recognized, in other cases it will be set to "P". It can be changed there if desired.

The relation between the "transformed cell" and the "final cell" is a standardization using "Buerger reduction" and a lattice symmetry search.

The rest of this manual has not yet been written.

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Next: csdcell: Locate a unit cell in the Cambridge Structural Database