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SUPERFLIP: A Computer Program For Crystal Structure Solution Using Charge Flipping.pdf

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Preview of SUPERFLIP: A Computer Program for Crystal Structure Solution using Charge Flipping
🔗 Source: infoscience.epfl.ch
📊 Size: 84 KB
📄 Pages: 5 pages
⬇️ Downloads: 67

Summary

Purpose:
SUPERFLIP is a powerful computer program designed to solve crystal structures from diffraction data using the charge-flipping algorithm, capable of handling periodic, incommensurately modulated, and quasi-crystalline structures. It also supports structure solution from powder diffraction data.

Key Features:
- Algorithm: Utilizes the charge-flipping method, a structure solution technique for reconstructing scattering densities from experimental data.
- Versatility: Can operate in arbitrary dimensions, making it suitable for diverse crystallographic problems.
- Flexibility: Accommodates both X-ray and neutron diffraction data, and handles simple to complex structures.
- User Interaction: Allows limited user input during runtime to adjust parameters.
- Output: Produces the reconstructed scattering density as its primary output.

Program Structure:

1. Input: Processes an input file containing lattice parameters, symmetry information, grid dimensions, and reflection lists.
2. Data Processing:
- Checks data consistency and symmetry operations.
- Expands reflection lists to cover the whole sphere (including handling of Friedel pairs).
- Calculates reciprocal space coverage for quality control.
3. Charge Flipping: Executes the charge-flipping algorithm iteratively, assigning random phases to reflections until convergence or maximum cycle limit is reached. The key parameter, , influences convergence probability.
4. Symmetry Search: Identifies and averages symmetry operations in the reconstructed electron density, correcting for arbitrary origin placement during charge flipping.

Implementation:
SUPERFLIP is written in Fortran90 and distributed as source code and precompiled binaries, ensuring compatibility across various operating systems.

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Description

SUPERFLIP is a computer program solving crystal structures via charge flipping, handling periodic, incommensurate, and quasi-crystalline structures from X-ray and neutron diffraction data, including powder diffraction with histogram matching.

Technical Information

  • File Format: PDF
  • File Size: 84 KB
  • Pages: 5
  • Language: EN
  • Total Downloads: 67
  • Last Updated: 2 hours ago

Document Overview

This PDF document about SUPERFLIP: A Computer Program for Crystal Structure Solution using Charge Flipping provides comprehensive information and guidance. Whether you're a beginner or advanced user, this resource offers valuable insights into SUPERFLIP: A Computer Program for Crystal Structure Solution using Charge Flipping.

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SUPERFLIP: guideSUPERFLIP: tutorialComputer guideComputer tutorialProgram guideProgram tutorialCrystal guideCrystal tutorialStructure guideStructure tutorialSolution guideSolution tutorialusing guideusing tutorialCharge guideCharge tutorialFlipping guideFlipping tutorial

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