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Spot2pdb: Difference between revisions
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[ | [https://{{SERVERNAME}}/pub/linux_bin/spot2pdb spot2pdb],[https://{{SERVERNAME}}/pub/sources/spot2pdb.f90] is a jiffy that creates pseudo-PDB files for visualization of reciprocal space, based on <code>SPOT.XDS</code> and <code>XPARM.XDS</code>. The "atom" positions in the pseudo-PDB files are actually reflections positions in reciprocal space. | ||
The usage is simple: just run | The usage is simple: just run | ||
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* the mapping used by <code>dials.rs_mapper</code> uses the (unrefined) frame header values, and possibly assumptions (as implemented in <code>iotbx.detectors</code>) about geometry aspects, like ROTATION_AXIS, not stored in the header. On the other hand, XPARM.XDS may have different assumptions about geometry aspects, and uses the geometry as refined by IDXREF. Ideally, these two mappings should agree. | * the mapping used by <code>dials.rs_mapper</code> uses the (unrefined) frame header values, and possibly assumptions (as implemented in <code>iotbx.detectors</code>) about geometry aspects, like ROTATION_AXIS, not stored in the header. On the other hand, XPARM.XDS may have different assumptions about geometry aspects, and uses the geometry as refined by IDXREF. Ideally, these two mappings should agree. | ||
* Since <code>dials.rs_mapper</code> uses the STARTING_ANGLE information from the frame headers, the mappings can only agree if <code>XDS.INP</code> also has this item. [[generate_XDS.INP]] versions since 0.82 write <code>XDS.INP</code> with STARTING_ANGLE information; earlier versions don't. | * Since <code>dials.rs_mapper</code> uses the STARTING_ANGLE information from the frame headers, the mappings can only agree if <code>XDS.INP</code> also has this item. [[generate_XDS.INP]] versions since 0.82 write <code>XDS.INP</code> with STARTING_ANGLE information; earlier versions don't. | ||
* if no <code>XPARM.XDS</code> exists, one may use [ | * if no <code>XPARM.XDS</code> exists, one may use [https://{{SERVERNAME}}/pub/linux_bin/generate_XPARM.XDS XDS.INP as a source of geometry information] for <code>spot2pdb</code>. | ||
* <code>coot</code> connects atoms that are close, have residue numbers differing by at most 1, and are in the same chain, with bonds (lines) (Paul Emsley, personal communication). The program makes an attempt to avoid such lines by cycling through chain names; the proper solution would be <code>coot</code>'s ''display objects'' (Paul Emsley, personal communication). | * <code>coot</code> connects atoms that are close, have residue numbers differing by at most 1, and are in the same chain, with bonds (lines) (Paul Emsley, personal communication). The program makes an attempt to avoid such lines by cycling through chain names; the proper solution would be <code>coot</code>'s ''display objects'' (Paul Emsley, personal communication). | ||