Avoid duplicate records for minimisation protocol.

OpenBioSim · Mar 20, 2023 · ef978ea · ef978ea
1 parent 457e70d
commit ef978ea
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diff --git a/python/BioSimSpace/Process/_amber.py b/python/BioSimSpace/Process/_amber.py
@@ -1521,6 +1521,13 @@ def stdout(self, n=10):
                             # Split the line using whitespace.
                             data = line.upper().split()
 
+                            # The file hasn't been updated.
+                            if (
+                                "NSTEP" in self._stdout_dict
+                                and data[0] == self._stdout_dict["NSTEP"][-1]
+                            ):
+                                return
+
                             # Add the timestep and energy records to the dictionary.
                             self._stdout_dict["NSTEP"] = data[0]
                             self._stdout_dict["ENERGY"] = data[1]

diff --git a/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py b/python/BioSimSpace/Sandpit/Exscientia/Process/_amber.py
@@ -1720,6 +1720,13 @@ def stdout(self, n=10):
                             # Split the line using whitespace.
                             data = line.upper().split()
 
+                            # The file hasn't been updated.
+                            if (
+                                "NSTEP" in self._stdout_dict
+                                and data[0] == self._stdout_dict["NSTEP"][-1]
+                            ):
+                                return
+
                             # Add the timestep and energy records to the dictionary.
                             self._stdout_dict["NSTEP"] = data[0]
                             self._stdout_dict["ENERGY"] = data[1]