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renames flavour to mode
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Some names `flavour` remained after haddocking#21. This broke any runs where flavour
was not the "default", for example in lightdock.
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joaomcteixeira committed Jul 16, 2021
1 parent 9b6f2d3 commit 161b7cc
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Showing 3 changed files with 8 additions and 8 deletions.
6 changes: 3 additions & 3 deletions examples/recipes/double_scoring/scoring.toml
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ order = ["topology", "scoring.1", "scoring.2"]

#####################################################################-1
[stage.topology]
flavour = "default"
mode = "default"
autohis = true

# Definition of the input molecules:
Expand All @@ -18,10 +18,10 @@ file = "structure.pdb"

#####################################################################-2
[stage.scoring.1]
flavour = ""
mode = ""
steps = 50

#####################################################################-3
[stage.scoring.2]
flavour = ""
mode = ""
steps = 100
4 changes: 2 additions & 2 deletions examples/recipes/full_scoring/scoring.toml
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ order = ["topology", "scoring", "clustering", "analysis"]

#####################################################################-1
[stage.topology]
flavour = "default"
mode = "default"
autohis = true

# Definition of the input molecules:
Expand All @@ -19,7 +19,7 @@ segid = ""

#####################################################################-2
[stage.scoring]
flavour = ""
mode = ""

#####################################################################-3
[stage.clustering]
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6 changes: 3 additions & 3 deletions examples/recipes/sampling/lightdock.toml
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ order = ["topology", "sampling", "scoring"]

#####################################################################-1
[stage.topology]
flavour = "default"
mode = "default"
autohis = true

# Definition of the input molecules:
Expand All @@ -18,7 +18,7 @@ file = "2oob.pdb"

#####################################################################-2
[stage.sampling]
flavour = "lightdock"
mode = "lightdock"
receptor_chains = "A"
ligand_chains = "B"
scoring = "fastdfire"
Expand All @@ -32,4 +32,4 @@ noh = true

#####################################################################-3
[stage.scoring]
flavour = ""
mode = ""

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