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Update mergeIntrascale function call.
1 parent 38ed3b3 commit 5bc1561

2 files changed

Lines changed: 14 additions & 2 deletions

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src/BioSimSpace/Align/_merge.py

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1314,10 +1314,16 @@ def merge(
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edit_mol.set_property("connectivity0", conn0)
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edit_mol.set_property("connectivity1", conn1)
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# Merge the intrascale properties of the two molecules.
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ff = molecule0.property(ff0)
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sf14 = _SireMM.CLJScaleFactor(
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ff.electrostatic14_scale_factor(), ff.vdw14_scale_factor()
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)
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merged_intrascale = _SireIO.mergeIntrascale(
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molecule0.property("intrascale"),
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molecule1.property("intrascale"),
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edit_mol.info(),
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conn0,
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conn1,
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sf14,
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mol0_merged_mapping,
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mol1_merged_mapping,
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)

src/BioSimSpace/Sandpit/Exscientia/Align/_merge.py

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1302,10 +1302,16 @@ def merge(
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edit_mol.set_property("connectivity", conn)
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# Merge the intrascale properties of the two molecules.
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ff = molecule0.property(ff0)
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sf14 = _SireMM.CLJScaleFactor(
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ff.electrostatic14_scale_factor(), ff.vdw14_scale_factor()
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)
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merged_intrascale = _SireIO.mergeIntrascale(
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molecule0.property("intrascale"),
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molecule1.property("intrascale"),
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edit_mol.info(),
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conn0,
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conn1,
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sf14,
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mol0_merged_mapping,
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mol1_merged_mapping,
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)

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