Replace original ring breaking schedule with DMR approach

Author: akalpokas

src/somd2/config/_config.py

@@ -1024,15 +1024,17 @@ def lambda_schedule(self, lambda_schedule):
                     self._lambda_schedule = _LambdaSchedule.charge_scaled_morph(0.2)
                     self._lambda_schedule_name = "charge_scaled_morph"
                 elif lambda_schedule == "ring_break_morph":
-                    self._lambda_schedule = _LambdaSchedule.standard_morph()
                     self._lambda_schedule.prepend_stage(
                         "restraints_off", self._lambda_schedule.initial()
                     )
                     self._lambda_schedule.set_equation(
                         stage="restraints_off",
-                        lever="restraint",
+                        lever="morse_soft",
                         equation=1 - self._lambda_schedule.lam(),
                     )
+                    self._lambda_schedule.set_equation(
+                        stage="restraints_off", lever="morse_hard", equation=0
+                    )
                     self._lambda_schedule.set_equation(
                         stage="restraints_off",
                         lever="bond_k",
@@ -1071,13 +1073,17 @@ def lambda_schedule(self, lambda_schedule):
                         * self._lambda_schedule.initial()
                         + self._lambda_schedule.lam() * self._lambda_schedule.final(),
                     )
-
                     self._lambda_schedule.prepend_stage(
                         "potential_swap", self._lambda_schedule.initial()
                     )
                     self._lambda_schedule.set_equation(
                         stage="potential_swap",
-                        lever="restraint",
+                        lever="morse_hard",
+                        equation=1 - self._lambda_schedule.lam(),
+                    )
+                    self._lambda_schedule.set_equation(
+                        stage="potential_swap",
+                        lever="morse_soft",
                         equation=0 + self._lambda_schedule.lam(),
                     )
                     self._lambda_schedule.set_equation(
@@ -1114,11 +1120,12 @@ def lambda_schedule(self, lambda_schedule):
                         lever="torsion_phase",
                         equation=self._lambda_schedule.initial(),
                     )
-
                     self._lambda_schedule.set_equation(
-                        stage="morph", lever="restraint", equation=0
+                        stage="morph", lever="morse_hard", equation=0
+                    )
+                    self._lambda_schedule.set_equation(
+                        stage="morph", lever="morse_soft", equation=0
                     )
-
                     self._lambda_schedule.set_equation(
                         stage="morph",
                         lever="bond_k",
@@ -1149,13 +1156,13 @@ def lambda_schedule(self, lambda_schedule):
                         lever="torsion_phase",
                         equation=self._lambda_schedule.final(),
                     )
-                    self._lambda_schedule_name = "ring_break_morph"
                 elif lambda_schedule == "reverse_ring_break_morph":
-                    self._lambda_schedule = _LambdaSchedule.standard_morph()
                     self._lambda_schedule.set_equation(
-                        stage="morph", lever="restraint", equation=0
+                        stage="morph", lever="morse_hard", equation=0
+                    )
+                    self._lambda_schedule.set_equation(
+                        stage="morph", lever="morse_soft", equation=0
                     )
-
                     self._lambda_schedule.set_equation(
                         stage="morph",
                         lever="bond_k",
@@ -1192,9 +1199,12 @@ def lambda_schedule(self, lambda_schedule):
                     )
                     self._lambda_schedule.set_equation(
                         stage="bonded_perturb",
-                        lever="restraint",
+                        lever="morse_soft",
                         equation=0 + self._lambda_schedule.lam(),
                     )
+                    self._lambda_schedule.set_equation(
+                        stage="bonded_perturb", lever="morse_hard", equation=0
+                    )
                     self._lambda_schedule.set_equation(
                         stage="bonded_perturb",
                         lever="bond_k",
@@ -1239,7 +1249,12 @@ def lambda_schedule(self, lambda_schedule):
                     )
                     self._lambda_schedule.set_equation(
                         stage="potential_swap",
-                        lever="restraint",
+                        lever="morse_hard",
+                        equation=0 + self._lambda_schedule.lam(),
+                    )
+                    self._lambda_schedule.set_equation(
+                        stage="potential_swap",
+                        lever="morse_soft",
                         equation=1 - self._lambda_schedule.lam(),
                     )
                     self._lambda_schedule.set_equation(
@@ -1276,7 +1291,6 @@ def lambda_schedule(self, lambda_schedule):
                         lever="torsion_phase",
                         equation=self._lambda_schedule.final(),
                     )
-                    self._lambda_schedule_name = "reverse_ring_break_morph"
                 else:
                     try:
                         self._lambda_schedule = self._from_hex(lambda_schedule)