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Fix missing fields
1 parent 8f7716e commit 169bfd8

1 file changed

Lines changed: 5 additions & 3 deletions

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src/somd2/config/_config.py

Lines changed: 5 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1024,6 +1024,7 @@ def lambda_schedule(self, lambda_schedule):
10241024
self._lambda_schedule = _LambdaSchedule.charge_scaled_morph(0.2)
10251025
self._lambda_schedule_name = "charge_scaled_morph"
10261026
elif lambda_schedule == "ring_break_morph":
1027+
self._lambda_schedule = _LambdaSchedule.standard_morph()
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self._lambda_schedule.prepend_stage(
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"restraints_off", self._lambda_schedule.initial()
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)
@@ -1032,9 +1033,6 @@ def lambda_schedule(self, lambda_schedule):
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lever="morse_soft",
10331034
equation=1 - self._lambda_schedule.lam(),
10341035
)
1035-
self._lambda_schedule.set_equation(
1036-
stage="restraints_off", lever="morse_hard", equation=0
1037-
)
10381036
self._lambda_schedule.set_equation(
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stage="restraints_off",
10401038
lever="bond_k",
@@ -1073,6 +1071,7 @@ def lambda_schedule(self, lambda_schedule):
10731071
* self._lambda_schedule.initial()
10741072
+ self._lambda_schedule.lam() * self._lambda_schedule.final(),
10751073
)
1074+
10761075
self._lambda_schedule.prepend_stage(
10771076
"potential_swap", self._lambda_schedule.initial()
10781077
)
@@ -1120,6 +1119,7 @@ def lambda_schedule(self, lambda_schedule):
11201119
lever="torsion_phase",
11211120
equation=self._lambda_schedule.initial(),
11221121
)
1122+
11231123
self._lambda_schedule.set_equation(
11241124
stage="morph", lever="morse_hard", equation=0
11251125
)
@@ -1157,6 +1157,7 @@ def lambda_schedule(self, lambda_schedule):
11571157
equation=self._lambda_schedule.final(),
11581158
)
11591159
elif lambda_schedule == "reverse_ring_break_morph":
1160+
self._lambda_schedule = _LambdaSchedule.standard_morph()
11601161
self._lambda_schedule.set_equation(
11611162
stage="morph", lever="morse_hard", equation=0
11621163
)
@@ -1291,6 +1292,7 @@ def lambda_schedule(self, lambda_schedule):
12911292
lever="torsion_phase",
12921293
equation=self._lambda_schedule.final(),
12931294
)
1295+
12941296
else:
12951297
try:
12961298
self._lambda_schedule = self._from_hex(lambda_schedule)

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