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Crystallographic Target Functions
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XPLOR Interface Manual
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Syntax
Crystallographic Diffraction Data
The xrefin statement sets up information that is needed for all aspects of X-PLOR dealing with crystallographic diffraction data.
Subsections
Crystallographic Target Functions
Orthogonalization Convention
Syntax of the Xrefin Statement
Requirements
Reflection Files
Syntax
Example: A Crystallographic Reflection File
Example: Merging Crystallographic Reflection Files
Manipulating Reflection Data
Syntax
Requirements
Example: Scaling
Example: Definition of a Weighting Scheme
Example: Application of a
Cutoff
Example: Generate a Full
Data Set
Example: Expand a Data Set
Partial Structure Factors
Bulk Solvent Mask
Syntax
Requirements
Example: Use of a Solvent Mask for Bulk Solvent Correction
Alternate Conformations
Anomalous Scattering
Special Positions
Luzzati Plot
Wilson Plot
Xplor-NIH 2013-06-06
Cutoff
Data Set