Convert MTZ to MTX

Understanding the mtz and mtx file formats

MTZ files are commonly used in crystallography, particularly with the CCP4 software suite. They store reflection data, phases, and other crystallographic information in a binary format. MTX files, on the other hand, are typically associated with the Matrix Market Exchange format, which is a plain text format used to represent matrices, often for mathematical and scientific computing.

Why convert mtz to mtx?

Converting an MTZ file to an MTX file is useful when you need to analyze crystallographic data using mathematical or scientific computing tools that require matrix input in the Matrix Market format. This conversion allows for broader compatibility with data analysis and visualization software outside the crystallography domain.

How to convert mtz to mtx

There is no direct, one-step converter for MTZ to MTX due to their different purposes and structures. However, you can perform the conversion in two main steps:

1. Extract matrix data from the MTZ file: Use CCP4 tools such as mtzdump or cctbx Python libraries to extract the relevant matrix or reflection data from the MTZ file and save it in a tabular or CSV format.
2. Convert the extracted data to MTX format: Use a script or a tool like Python with the scipy.io.mmwrite function to write the extracted matrix data into the Matrix Market (MTX) format.

Recommended software for mtz to mtx conversion

• CCP4 Suite: Use mtzdump to extract data from MTZ files.
• Python with cctbx and scipy: Use cctbx to read MTZ files and scipy.io.mmwrite to write MTX files.

Example workflow:

1. Extract data: mtzdump hklin input.mtz > output.txt
2. Process and format the data as a matrix using Python.
3. Save as MTX: Use scipy.io.mmwrite('output.mtx', matrix) in Python.

Conclusion

While there is no direct mtz to mtx converter, using CCP4 and Python with scipy provides a reliable workflow for extracting and converting crystallographic data into the Matrix Market format for further analysis.