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add AX #51

Merged
merged 3 commits into from
Mar 22, 2024
Merged

add AX #51

merged 3 commits into from
Mar 22, 2024

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keitaroyam
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AX (unknown anomalous scatterer) seems to have been used in some situation. Was asked to add it to the library.

Should the atom type be DUM?

@keitaroyam keitaroyam marked this pull request as ready for review March 22, 2024 06:12
@GaribMurshudov
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For test purposes I made its atom type O but I think DUM might be a better choice.

@GaribMurshudov
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I can add a generic anomalous scatterer atom type. If we do this then programs using it will need to understand that they are generic. i do not like occupancy more than 1. Let us think: how can we have a generic anomalous scatterer type. f' and f'' will need to be added for such atom type.

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İt seems to work. I tried with atom type O and it worked. Atom type DUM should not have much effect (apart from vdw repulsion)

@keitaroyam
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Energy type changed to DUM

@keitaroyam
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Phaser seems to use RX also

@GaribMurshudov
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Let us add this also. But in future, when we update the monomer library we should keep these "residues"

@keitaroyam keitaroyam merged commit 309327f into master Mar 22, 2024
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@keitaroyam keitaroyam deleted the add-AX branch March 22, 2024 14:18
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2 participants