Fix use of totalSteps in OpenMM StateDataReporter.

[closes #144] [closes #145]
michellab · Aug 1, 2023 · 86244be · 86244be
1 parent 10d39ec
commit 86244be
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Showing 2 changed files with 12 additions and 2 deletions.
diff --git a/python/BioSimSpace/Process/_openmm.py b/python/BioSimSpace/Process/_openmm.py
@@ -2083,6 +2083,11 @@ def _add_config_reporters(
             is_time = True
             is_temperature = True
 
+        # Work out the total number of steps.
+        total_steps = _math.ceil(
+            self._protocol.getRunTime() / self._protocol.getTimeStep()
+        )
+
         # Write state information to file every 100 steps.
         self.addToConfig(f"log_file = open('{self._name}.log', 'a')")
         self.addToConfig(f"simulation.reporters.append(StateDataReporter(log_file,")
@@ -2109,7 +2114,7 @@ def _add_config_reporters(
         )
         self.addToConfig("                                              volume=True,")
         self.addToConfig(
-            "                                              totalSteps=True,"
+            f"                                              totalSteps={total_steps},"
         )
         self.addToConfig("                                              speed=True,")
         self.addToConfig(

diff --git a/python/BioSimSpace/Sandpit/Exscientia/Process/_openmm.py b/python/BioSimSpace/Sandpit/Exscientia/Process/_openmm.py
@@ -2123,6 +2123,11 @@ def _add_config_reporters(
             is_time = True
             is_temperature = True
 
+        # Work out the total number of steps.
+        total_steps = _math.ceil(
+            self._protocol.getRunTime() / self._protocol.getTimeStep()
+        )
+
         # Write state information to file every 100 steps.
         self.addToConfig(f"log_file = open('{self._name}.log', 'a')")
         self.addToConfig(f"simulation.reporters.append(StateDataReporter(log_file,")
@@ -2149,7 +2154,7 @@ def _add_config_reporters(
         )
         self.addToConfig("                                              volume=True,")
         self.addToConfig(
-            "                                              totalSteps=True,"
+            f"                                              totalSteps={total_steps},"
         )
         self.addToConfig("                                              speed=True,")
         self.addToConfig(